{"id":32,"date":"2014-03-06T22:51:54","date_gmt":"2014-03-06T13:51:54","guid":{"rendered":"http:\/\/barato.sci.hokudai.ac.jp\/~qc\/?page_id=32"},"modified":"2026-04-03T19:13:52","modified_gmt":"2026-04-03T10:13:52","slug":"publications","status":"publish","type":"page","link":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/publications\/","title":{"rendered":"\u8ad6\u6587\u30ea\u30b9\u30c8"},"content":{"rendered":"<p>\n<ul class=\"pagelinks\">\n \t<li><a href=\"#pb2026\">2026<\/a><\/li>\n \t<li><a href=\"#pb2025\">2025<\/a><\/li>\n \t<li><a href=\"#pb2024\">2024<\/a><\/li>\n \t<li><a href=\"#pb2023\">2023<\/a><\/li>\n \t<li><a href=\"#pb2022\">2022<\/a><\/li>\n \t<li><a href=\"#pb2021\">2021<\/a><\/li>\n \t<li><a href=\"#pb2020\">2020<\/a><\/li>\n \t<li><a href=\"#pb2019\">2019<\/a><\/li>\n \t<li><a href=\"#pb2018\">2018<\/a><\/li>\n \t<li><a href=\"#pb2017\">2017<\/a><\/li>\n \t<li><a href=\"#pb2016\">2016<\/a><\/li>\n \t<li><a href=\"#pb2015\">2015<\/a><\/li>\n \t<li><a href=\"#pb2014\">2014<\/a><\/li>\n \t<li><a href=\"#pb2013\">2013<\/a><\/li>\n \t<li><a href=\"#pb2012\">2012<\/a><\/li>\n \t<li><a href=\"#pb2011\">2011<\/a><\/li>\n \t<li><a href=\"#pb2010\">2010<\/a><\/li>\n \t<li><a href=\"#pb2009\">2009<\/a><\/li>\n \t<li><a href=\"#pb2008\">2008<\/a><\/li>\n \t<li><a href=\"#pb2007\">2007<\/a><\/li>\n \t<li><a href=\"#pb2006\">2006<\/a><\/li>\n \t<li><a href=\"#pb2005\">2005<\/a><\/li>\n<\/ul>\n<a id=\"pb2026\" name=\"pb2026\"><\/a><br \/>\n<h2>2026<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(364)<\/td>\n<td valign=\"top\"><a href=\"\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Rigor of exact lumping: Tailoring multiscale rate equations to an observation<br \/>\ntimescale<\/a><br \/>\nY. Nagahata, M. Kobayashi, M. Toda, S. Maeda, T. Taketsugu, and T. Komatsuzaki<br \/>\nJ. Comput. Chem. Jpn., in press. (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a\u79cb\u5b63\u5e74\u4f1a2025 \u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(363)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.5c06544\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Nanointerface Coupling Activates Earth-Abundant Elements for Enhanced Oxygen Evolution Electrode Process<\/a><br \/>\nM. Wang, W. Peng, A. Lyalin, N. Suwannaharn, T. Tsuji, D. Matsumura, T. Morooka, T. Kumeda, T. Taketsugu, T. Ohkubo, T. Masuda, T. Sasaki, and K. Sakaushi<br \/>\nJ. Phys. Chem. C, <b>130<\/b>, 931-941 (2026).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(362)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acscatal.5c06298\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">ChemOntology: A Reusable Explicit Chemical Ontology-Based Method to Expedite Reaction Path Searches<\/a><br \/>\nP. Nath, Y. Ono, Y. Harabuchi, Y. Yamamoto, S. Maeda, T. Taketsugu, and M. Yoshioka<br \/>\nACS Catal., <b>16<\/b>, 2105-2118 (2026). (press release, front cover) <\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2025\" name=\"pb2025\"><\/a><br \/>\n<h2>2025<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(361)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.5c02990\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Doublet Charge Transfer Emission of Cerium(III) Complexes with Strong Electron-Accepting Ligands<\/a><br \/>\nT. Tomikawa, K. Saita, Y. Ono, T. Akama, M. Wang, S. Shoji, M. Kobayashi, K. Fushimi, T. Nakanishi, T. Taketsugu, Y. Hasegawa, and Y. Kitagawa<br \/>\nJ. Phys. Chem. Lett., <b>16<\/b>, 12655-12660 (2025). (Supplementary Cover Art)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(360)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/5.0300477\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Ground- and Excited-State Fragmentation Dynamics of Doubly Ionized OCS: A Theoretical Study<\/a><br \/>\nR. Kambara, T. Tsutsumi, K. Furuya, and T. Taketsugu<br \/>\nJ. Chem. Phys., <b>163<\/b>, 224303 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(359)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.70255\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Divide-and-conquer extended tight-binding molecular dynamics: A general-purpose, very large-scale quantum molecular dynamics method<\/a><br \/>\nM. Nishida, K. Fujiwara, T. Taketsugu, and M. Kobayashi<br \/>\nJ. Comput. Chem., <b>46<\/b>, e70255 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(358)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.5c03335\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Predicting Catalytic Activity for CH<sub>4<\/sub> Combustion on Pd-exchanged Zeolite Catalysts Using Automated Reaction Route Mapping<\/a><br \/>\nS. Sakuma, S. Yasumura, K. Saita, T. Taketsugu, and M. Ogura<br \/>\nJ. Phys. Chem. C, <b>129<\/b>, 18004\u201318010 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(357)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpca.5c03354\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Substituent Effects on Electrocyclic Reactions: Ultrafast Ring-Opening of \u03b1-Phellandrene Stimulated by Impulsively Excited Molecular Vibrations<\/a><br \/>\nZ. Zhou, K. Saita, Y. Minegishi, T. Taketsugu, and T. Sekikawa<br \/>\nJ. Phys. Chem. A, <b>129<\/b>, 8733-8743 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(356)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D5CP02457A\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Unraveling the Structural Origins of Stimulated Emission Redshift in Cyanine Dye 1122C: A Combined AIMD and Machine Learning Study<\/a><br \/>\nY. Minegishi, K. Saita, T. Tsutsumi, and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys. (Special issue on Structure and dynamics of chemical systems: Honouring N. Sathyamurthy\u2019s 75th birthday), <b>27<\/b>, 19868-19876 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(355)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1627\/jpi.68.235\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Interplay between Spectroscopic Measurement Techniques and Computational Chemistry for Catalytic Ammonia Combustion<\/a><br \/>\nS. Hinokuma, T. Iwasa<br \/>\nJ. Jpn. Petrol. Inst., <b>68<\/b>, 235-243 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(354)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D5CP01959A\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Tracking electron motion driving the Suzuki-Miyaura cross-coupling reaction<\/a><br \/>\nN. Takai, T. Tsutsumi, T. Taketsugu, and T. Tsuneda<br \/>\nPhys. Chem. Chem. Phys. (Honouring Jumras Limtrakul\u2019s 72nd birthday with a festschrift in PCCP on advances in computational chemistry and catalysis), <b>27<\/b>, 17261-17269 (2025). (selected as a 2025 HOT Article, open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(353)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D5DT01099C\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Homoleptic copper(I)-bisphosphine complexes as photoredox catalysts<\/a><br \/>\nP. Saha, R. Tomita, T. Tsuneda, P. Jiang, T. Taketsugu, M. Jin, and D. C.-Y. Huang<br \/>\nDalton Trans., <b>54<\/b>, 11725-11731 (2025). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(352)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D4CP04742G\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Aggregation-Induced Emission Mechanism of Styrene Derivative: A Theoretical Study<\/a><br \/>\nAarzoo, K. Saita, Ma. Kobayashi, T. Tsuneda, T. Taketsugu, and R. K. Roy<br \/>\nPhys. Chem. Chem. Phys., <b>27<\/b>, 12593-12602 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(351)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1093\/chemle\/upaf109\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Theoretical Study of Near-Field-Induced Local Excitation Dynamics <\/a><br \/>\nD. Nishizawa, T. Taketsugu, and T. Iwasa<br \/>\nChem. Lett. (Highlight Review), <b>54<\/b>, upaf109 (2025). <a href=\"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-content\/uploads\/2025\/11\/4b979d8a8b3a124aad41a946ef3f1444.pdf\">Inside Cover<\/a><br \/>\n<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(350)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.5c00785\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Theoretical Insights into Ultrafast-decaying and Long-lived States of ortho-Nitrophenol upon Photoexcitation in the Gas Phase<\/a><br \/>\nS. Wada, T. Tsutsumi, K. Saita, T. Sekikawa, and T. Taketsugu<br \/>\nJ. Phys. Chem. Lett., <b>16<\/b>, 5373\u20135380 (2025).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(349)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/www.nature.com\/articles\/s42004-025-01556-5\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Bridging Electron and Nuclear Motions in Chemical Reactions through Electrostatic Forces from Reactive Orbitals<\/a><br \/>\nT. Tsuneda and T. Taketsugu<br \/>\nComm. Chem., <b>8<\/b>, 158 (2025). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(348)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D5SC00561B\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">A nearly perfect icosahedral Ir@Au<sub>12<\/sub> superatom with superior photoluminescence obtained by ligand engineering<\/a><br \/>\nK. Mutoh, T. Yahagi, S. Takano, S. Kawakita, T. Iwasa, T. Taketsugu, T. Tsukuda, and T. Nakashima<br \/>\nChem. Sci., <b>16<\/b>, 8240 (2025). (open access, front cover)<br \/>\n<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(347)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.70101\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Unraveling Reaction Path Bifurcation: Insights into Electron Movement via Natural Reaction Orbitals<\/a><br \/>\nT. Nakanishi, T. Tsutsumi, Y. Ono, K. Sada, and T. Taketsugu<br \/>\nJ. Comput. Chem. (Shridhar R. Gadre Festschrift special issue), e70101 (2025). (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(346)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s42004-025-01508-z\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Enhancing the oxygen evolution reaction by tuning the electrode-electrolyte interface in nickel-based electrocatalysts<\/a><br \/>\nB. Wang, T. Fukushima, H. Minamimoto, A. Lyalin, K. Murakoshi, and T. Taketsugu<br \/>\nComm. Chem., <b>8<\/b>, 109 (2025). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(345)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/www.mdpi.com\/2624-8549\/7\/2\/46\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Fragmentation-Based Linear-Scaling Method for Strongly Correlated Systems: Divide-and-Conquer Hartree-Fock-Bogoliubov Method, Its Energy Gradient, and Applications to Graphene Nano-Ribbon Systems<\/a><br \/>\nM. Kobayashi, R. Kodama, T. Akama, and T. Taketsugu<br \/>\nChemistry (a Memorial Issue Dedicated to Professor Masayoshi Nakano), <b>7<\/b>, 46 (2025). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(344)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s41598-025-88207-w\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Revealing the Electron Driven Mechanism in Metal Catalyzed Kumada Cross Coupling Reaction<\/a><br \/>\nN. Takai, T. Tsutsumi, K. Saita, T. Taketsugu, and T. Tsuneda<br \/>\nScientific Reports, <b>15<\/b>, 4421 (2025). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(343)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s42004-025-01420-6\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Charge transfer emission between \u03c0- and 4f-orbitals in a trivalent europium complex<\/a><br \/>\nY. Kitagawa, T. Tomikawa, K. Aikawa, S. Miyazaki, T. Akama, M. Kobayashi, M. Wang, S. Shoji, K. Fushimi, K. Miyata, Y. Hirai, T. Nakanishi, K. Onda, T. Taketsugu, and Y. Hasegawa<br \/>\nComm. Chem., <b>8<\/b>, 24 (2025). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(342)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/5.0242310\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Theoretical design of nanocatalysts based on (Fe<sub>2<\/sub>O<sub>3<\/sub>)<sub>n<\/sub> clusters for hydrogen production from ammonia<\/a><br \/>\nS. Ibragimov, A. Lyalin, S. Kumar, Y. Ono, T. Taketsugu, and M. Bobrowski<br \/>\nJ. Chem. Phys., <b>162<\/b>, 054305 (2025).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(341)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.2477\/jccj.2024-0044\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">\u51492\u91cd\u30a4\u30aa\u30f3\u5316\u3055\u308c\u305fOCS\u5206\u5b50\u306e\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u3068\u96a0\u3055\u308c\u308b\u53cd\u5fdc\u7d4c\u8def<\/a><br \/>\n\u795e\u539f\u9f8d\u51ac\uff0c\u5824\u62d3\u6717\uff0c\u53e4\u5c4b\u8b19\u6cbb\uff0c\u6b66\u6b21\u5fb9\u4e5f<br \/>\nJ. Comput. Chem. Jpn., <b>24<\/b>, 5\u20139 (2025). (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a\u79cb\u5b63\u5e74\u4f1a2024 \u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2024\" name=\"pb2024\"><\/a><br \/>\n<h2>2024<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(340)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s41467-024-54464-y\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Boron-Induced Transformation of Ultrathin Au Films into Two-Dimensional Metallic Nanostructures<\/a><br \/>\nA. Preobrajenski, N. Vinogradov, D. Duncan, T.-L. Lee, M. Tsitsvero, T. Taketsugu, and A. Lyalin<br \/>\nNature Communications, <b>15<\/b>, 10518 (2024). (press release, open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(339)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jctc.4c01072\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Acceleration of Reaction Space Projector Analysis Using Combinatorial Optimization: Application to Organic Chemical Reactions<\/a><br \/>\nL. Qu, T. Tsutsumi, Y. Ono, and T. Taketsugu<br \/>\nJ. Chem. Theory Comput., <b>20<\/b>, 10931\u201310941 (2024). (Supplementary Cover Art)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(338)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/5.0230618\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Low-Dimensional Projection of Reactivity Classes in Chemical Reaction Dynamics Using Supervised Dimensionality Reduction<\/a><br \/>\nR. Tanaka, Y. Mizuno, T. Tsutsumi, M. Toda, T. Taketsugu, and T. Komatsuzaki<br \/>\nJ. Chem. Phys., <b>161<\/b>, 154103 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(337)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/5.0223371\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Optical force and torque in near-field excitation of C<sub>3<\/sub>H<sub>6<\/sub>: A first-principles study using RT-TDDFT<\/a><br \/>\nR. Amano, D. Nishizawa, T. Taketsugu, and T. Iwasa<br \/>\nJ. Chem. Phys. <strong>161<\/strong>, 124110 (2024). <a href=\"https:\/\/www.hokudai.ac.jp\/news\/2024\/09\/post-1614.html\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">\u30d7\u30ec\u30b9\u30ea\u30ea\u30fc\u30b9<\/a><br \/>\n<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(336)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/aenm.202401675\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Electrocatalytic Ammonia Oxidation to Nitrite and Nitrate with NiOOH-Ni<\/a><br \/>\nH. Liu, C.-J. Yang, C.-L. Dong, J. Wang, X. Zhang, A. Lyalin, T. Taketsugu, Z. Chen, D. Guan, X. Xu, Z. Shao, and Z. Huang<br \/>\nAdv. Energy Mater., 2401675 (2024). (press release, open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(335)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/5.0211353\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Near-field induced local excitation dynamics of Na10 and Na10-N2 from real-time TDDFT<\/a><br \/>\nD. Nishizawa, R. Amano, T. Taketsugu, and T. Iwasa <br \/>\nJ. Chem. Phys. <b>161<\/b>, 054309  (2024). <a href=\"https:\/\/www.hokudai.ac.jp\/news\/2024\/08\/post-1566.html\" rel=\"noopener\" target=\"_blank\">\u30d7\u30ec\u30b9\u30ea\u30ea\u30fc\u30b9<\/a><br \/>\n<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(334)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/adts.202400691\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Molecular Dynamics-Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry<\/a><br \/>\nK. Tashiro, Y. Ide, T. Taketsugu, K. Ohara, K. Yamaguchi, M. Kobayashi, and Y. Inokuma <br \/>\nAdvanced Theory and Simulations, 2400691 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(333)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/jacs.4c05673\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Unveiling the Nature of Chemical Bonds in Real-Space<\/a><br \/>\nT. Hara, M. Hasebe, T. Tsuneda, T. Naito, Y. Nakamura, N. Katayama, T. Taketsugu, and H. Sawa <br \/>\nJ. Am. Chem. Soc., <b>146<\/b>, 23825\u201323830 (2024). (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(332)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.4c00726\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Singlet Fission as the Gateway to Triplet Generation in Heavy Atom-Free Organic Molecules<\/a><br \/>\nT. Tsuneda and T. Taketsugu<br \/>\nJ. Phys. Chem. Lett., <b>15<\/b>, 6676\u22126684 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(331)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/anie.202405584\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Chiral Tetrakis Eu(III) Complexes with Ammonium Cations for Improved Circularly Polarized Luminescence<\/a><br \/>\nM. Tsurui, R. Takizawa, Y. Kitagawa, M. Wang, M. Kobayashi, T. Taketsugu, and Y. Hasegawa<br \/>\nAngew. Chem. Int. Ed., e202405584 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(330)<\/td>\n<td valign=\"top\"><a href=\"\/\/doi.org\/10.1021\/acs.inorgchem.4c01348\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Guest-Responsive Near-Infrared-Luminescent Metal-Organic Cage Organized by Porphyrin Dyes and Yb(III) Complexes<\/a><br \/>\nS. Hosoya, S. Shoji, T. Nakanishi, M. Kobayashi, M. Wang, K. Fushimi, T. Taketsugu, Y. Kitagawa, and Y. Hasegawa<br \/>\nInorg. Chem., <b>63<\/b>, 10108\u201310113 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(329)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1073\/pnas.2317781121\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">An Encompassed Representation of Timescale Hierarchies in First-order Reaction Network<\/a><br \/>\nY. Nagahata, M. Kobayashi, M. Toda, S. Maeda, T. Taketsugu, and T. Komatsuzaki<br \/>\nProc. Natl. Acad. Sci., <b>121<\/b>, e2317781121 (2024). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(328)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D4CP00037D\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Advanced Theoretical Design of Light-Driven Molecular Rotary Motors: Enhancing Thermal Helix Inversion and Visible-Light Activation<\/a><br \/>\nW. Shi, J. Ma, C. Jiang, and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>26<\/b>, 15672-15680 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(327)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.4c00609\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Generalized Transition Moment and Oscillator Strength for Optimal Control of Excited States using Near-Field Light<\/a><br \/>\nT. Iwasa<br \/>\nJ. Phys. Chem. Lett., <b>15<\/b>, 4775-4781. <a href=\"https:\/\/pubs.acs.org\/cms\/10.1021\/jpclcd.2024.15.issue-18\/asset\/jpclcd.2024.15.issue-18.xlargecover-2.jpg\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Supplementary Cover<\/a><br \/>\n\u30d7\u30ec\u30b9\u30ea\u30ea\u30fc\u30b9<a href=\"https:\/\/www.hokudai.ac.jp\/news\/2024\/04\/post-1446.html\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">\u5317\u5927<a>\u30fb<a href=\"https:\/\/www.jst.go.jp\/pr\/announce\/20240426\/index.html\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">JST<\/a>\u3001<a href=\"https:\/\/www.nikkei.com\/article\/DGXZRSP670850_W4A420C2000000\/\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">\u65e5\u672c\u7d4c\u6e08\u65b0\u805e\u306b\u63b2\u8f09<\/a> <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(326)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.jphotochem.2024.115634\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Piperazine based pH-responsive cyanine dyes for cancer cells photoacoustic imaging<\/a><br \/>\nK. Tsuchiya, H. Takakura, K. Nakajima, N. Ieda, T. Kaneko, T. Hirasawa, M. Kobayashi, Y. Yamaoka, M. Ishihara, T. Taketsugu, and M. Ogawa<br \/>\nJ. Photochem. Photobio. A: Chemistry, <b>453<\/b>, 115634 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(325)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/www.jstage.jst.go.jp\/article\/jccj\/23\/1\/23_2024-0007\/_html\/-char\/ja\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u66f2\u9762\u306e\u65b0\u8a18\u8ff0\u5b50\uff1a\u53cd\u5fdc\u7d4c\u8def\u5730\u56f3\u306e\u30d1\u30fc\u30b7\u30b9\u30c6\u30f3\u30c8\u30fb\u30db\u30e2\u30ed\u30b8\u30fc<\/a><br \/>\n\u6751\u5c71\u6b66\u6765\uff0c\u5c0f\u6797\u6b63\u4eba\uff0c\u9752\u6728\u96c5\u5141\uff0c\u77f3\u6a4b\u5353\uff0c\u9f4b\u85e4\u7422\u5f25\uff0c\u4e2d\u6751\u58ee\u4f38\uff0c\u5bfa\u672c\u592e\uff0c\u6b66\u6b21\u5fb9\u4e5f<br \/>\nJ. Comput. Chem. Jpn., <b>23<\/b>, 33-36 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(324)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.jpap.2024.100230\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Development of a red-shifted photosensitizer for near-infrared photoimmunotherapy of cancer<\/a><br \/>\nY. Goto, K. Ando, H. Takakura, K. Nakajima, M. Kobayashi, O. Inanami, T. Taketsugu, and M. Ogawa<br \/>\nJ. Photochem. Photobio., <b>20<\/b>, 100230 (2024). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(323)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s41467-024-45228-9\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Defect passivation in methylammonium\/bromine free inverted perovskite solar cells using charge-modulated molecular bonding<\/a><br \/>\nD. B. Khadka, Y. Shirai, M. Yanagida, H. Ota, A. Lyalin, T. Taketsugu, and K. Miyano<br \/>\nNature Communications, <b>15<\/b>, 882 (2024). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(322)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/advs.202306586\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Theoretical Design and Synthesis of Caged Compounds Using X\u2010 Ray\u2010Triggered Azo Bond Cleavage<\/a><br \/>\nK. Ogawara, O. Inanami, H. Takakura, K. Saita, K. Nakajima, S. Kumar, N. Ieda, M. Kobayashi, T. Taketsugu, and M. Ogawa<br \/>\nAdvanced Science, 2306586 (2024). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(321)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s41557-023-01397-6\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Ultrafast Raman observation of the perpendicular intermediate phantom state of stilbene photoisomerization<\/a><br \/>\nH. Kuramochi, T. Tsutsumi, K. Saita, Z. Wei, M. Osawa, P. Kumar, L. Liu, S. Takeuchi, T. Taketsugu, and T. Tahara<br \/>\nNature Chemistry, <b>16<\/b>, 22-27 (2024). (press release, front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(320)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s41598-023-50860-4\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Singlet fission initiating organic photosensitizations<\/a><br \/>\nT. Tsuneda and T. Taketsugu<br \/>\nScientific Reports, <b>14<\/b>, 829 (2024). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(319)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.27271\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Ab initio molecular dynamics study of intersystem crossing dynamics for MH<sub>2<\/sub> (M = Si, Ge, Sn, Pb) on spin-pure and spin-mixed potential energy surfaces<\/a><br \/>\nS. Wada, T. Tsutsumi, K. Saita, and T. Taketsugu<br \/>\nJ. Comput. Chem., <b>45<\/b>, 552-562 (2024). (front cover)<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2023\" name=\"pb2023\"><\/a><br \/>\n<h2>2023<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(318)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.3c02921\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Roles of Singlet Fission in the Photosensitization of Silicon Phthalocyanine<\/a><br \/>\nT. Tsuneda and T. Taketsugu<br \/>\nJ. Phys. Chem. Lett., <b>14<\/b>, 11587\u201311596 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(317)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/jacs.3c08909\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">A Steric-Repulsion-Driven Clutch Stack of Triaryltriazines: Correlated Molecular Rotations and a Thermo-Responsive Gearshift in the Crystalline Solid<\/a><br \/>\nM. Jin, R. Kitsu, N. Hammyo, A. Sato-Tomita, M. Mizuno, A. Mikherdov, M. Tsitsvero, A. Lyalin, T.Taketsugu, and H. Ito<br \/>\nJ. Am. Chem. Soc., <b>145<\/b>, 27512\u201327520 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(316)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acsnano.3c10524\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">On-Surface Synthesis of Multiple Cu Atom-Bridged Organometallic Oligomers<\/a><br \/>\nK. Sun, K. Sugawara, A. Lyalin, Y. Ishigaki, K. Uosaki, O. Custance, T. Taketsugu, T. Suzuki, and S. Kawai<br \/>\nACS Nano, <b>17<\/b>, 24355\u201324362 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(315)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.3c00500\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Reproducing reaction route map on the shape space from its quotient by complete nuclear permutation-inversion group<\/a><br \/>\nH. Teramoto, T. Saito, M. Aoki, B. Murayama, M. Kobayashi, T. Nakamura, and T. Taketsugu<br \/>\nJ. Chem. Theory Comput., <b>19<\/b>, 5886\u20135896 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(314)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.27204\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Total and orbital density-based analyses of molecules revealing long-range interaction regions<\/a><br \/>\nM. Hasebe, T. Tsutsumi, T. Taketsugu, and T. Tsuneda<br \/>\nJ. Comput. Chem., <b>44<\/b>, 2391-2403 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(313)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/chem.202301673\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Dimetal-Binding Scaffold 2-(Pyridin-2-yl)imidazo[1,5-b]pyridazine-7-ylidene: Synthesis of Trinuclear Heterobimetallic Complexes Involving Gold\u2013Metal Interactions<\/a><br \/>\nA. Kitabayashi, Y. Ono, T. Taketsugu, M. Sawamura, and K. Higashida<br \/>\nChem. Eur. J., <b>29<\/b>, e202301673 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(312)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s41467-023-39541-y\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Designing main-group catalysts for low-temperature methane combustion by ozone<\/a><br \/>\nS. Yasumura, K. Saita, T. Miyakage, K. Nagai, K. Kon, T. Toyao, Z. Maeno, T. Taketsugu, and K.-i. Shimizu<br \/>\nNature Communications, <b>14<\/b>, 3926 (2023). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(311)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s41598-023-37047-7\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Ab Initio Calculations on Structure and Stability of BN\/CC Isosterism in Azulene<\/a><br \/>\nM. A. Abdel-Rahman, K. A. Soliman, S. Abdel-Azeim, A. M. El-Nahas, T. Taketsugu, T. Nakajima, and A. B. El-Meligy<br \/>\nScientific Reports, <b>13<\/b>, 10260 (2023). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(310)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.2c01204\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Characterizing Reaction Route Map of Realistic Molecular Reactions based on Weight Rank Clique Filtration of Persistent Homology<\/a><br \/>\nB. Murayama, M. Kobayashi, M. Aoki, S. Ishibashi, T. Saito, T. Nakamura, H. Teramoto, and T. Taketsugu<br \/>\nJ. Chem. Theory Comput., <b>19<\/b>, 5007\u20135023 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(309)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D3RA02870D\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Computational survey of humin formation from 5-(hydroxymethyl)furfural under basic condition<\/a><br \/>\nK. Tashiro, M. Kobayashi, K. Nakajima, and T. Taketsugu<br \/>\nRSC Advances, <b>13<\/b>, 16293-16299 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(308)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s42004-023-00854-0\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Key factors for connecting silver-based icosahedral superatoms by vertex sharing<\/a><br \/>\nS. Miyajima, S. Hossain, A. Ikeda, T. Kosaka, T. Kawawaki, Y. Niihori, T. Iwasa, T. Taketsugu &#038; Y. Negishi<br \/>\nCommun. Chem., <strong>6<\/strong>, 57 (2023). (Open Access\u3001<a href=\"https:\/\/www.hokudai.ac.jp\/news\/pdf\/230405_pr.pdf\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">\u30d7\u30ec\u30b9\u30ea\u30ea\u30fc\u30b9<\/a>)<br \/>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(307)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/5.0142527\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Size Dependent Electrocatalytic Activities of h-BN for Oxygen Reduction Reaction to Water<\/a><br \/>\nH. C. Dinh, G. Elumalai, H. Noguchi, A. Lyalin, T. Taketsugu, and K. Uosaki<br \/>\nJ. Chem. Phys., <b>158<\/b>, 134713 (2023). (Editor&#8217;s Pick)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(306)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.cplett.2023.140386\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Time-dependent Hartree-Fock-Bogoliubov method for molecular systems: An alternative excited-state methodology including static electron correlation<\/a><br \/>\nM. Nishida, T. Akama, M. Kobayashi, and T. Taketsugu<br \/>\nChem. Phys. Lett., <b>816<\/b>, 140386 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(305)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D2CP05268G\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Real-time observation of the Woodward-Hoffmann rule for 1,3-cyclohexadiene by femtosecond soft X-ray transient absorption<\/a><br \/>\nT. Sekikawa, N. Saito, Y. Kurimoto, N. Ishii, T. Mizuno, T. Kanai, J. Itatani, K. Saita, and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>25<\/b>, 8497-8506 (2023). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(304)<\/td>\n<td valign=\"top\"><a href=\"\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">\u30a2\u30cb\u30fc\u30ea\u30f3\u30b0\u8a08\u7b97\u6a5f\u3068\u6a5f\u68b0\u5b66\u7fd2\u3092\u7528\u3044\u305f\u9ad8\u7cbe\u5ea6\u96fb\u5b50\u76f8\u95a2\u8a08\u7b97\u6cd5\u306e\u958b\u767a<\/a><br \/>\n\u5c0f\u6797\u6b63\u4eba\uff0c\u7c73\u5c71\u4eae\uff0c\u80fd\u689d\u5c0f\u591c\u5b50\uff0c\u7530\u4ee3\u5553\u4ecb\uff0c\u6b66\u6b21\u5fb9\u4e5f<br \/>\nJ. Comput. Chem. Jpn., <b>21<\/b>, 96-98 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(303)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/link.springer.com\/article\/10.1007\/s12039-023-02146-5\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Theoretical Investigation of Copper Clusters using the Electron Propagator Theory<\/a><br \/>\nA. N. Pandey, T. Taketsugu, and R. K. Singh<br \/>\nJ. Chem. Sci., <b>135<\/b>, 27 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(302)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.talanta.2022.124064\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">A novel pH-Dependent sensor for recognition of strontium ions in water: A hierarchically structured mesoporous architectonics<\/a><br \/>\nI. G. Alhindawy, D. A. Tolan, E. A. Elsheh, W. A. El-Said, S. M. Abdelwahab, H. I. Mira, T. Taketsugu, V. P. Utgikar, A. M. El-Nahas, and A. O. Youssef<br \/>\nTalanta, <b>253<\/b>, 124064 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(301)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1007\/s10910-022-01356-5\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons<\/a><br \/>\nM. Kobayashi, Y. Oba, T. Akama, and T. Taketsugu<br \/>\nJ. Math. Chem. (a special issue dedicated to Prof. Janos Pipek), <b>61<\/b>, 322\u2013334 (2023).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2022\" name=\"pb2022\"><\/a><br \/>\n<h2>2022<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(300)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s41598-022-23370-y\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Singlet fission initiating triplet generations of BODIPY derivatives through \u03c0-stacking: A theoretical study<\/a><br \/>\nT. Tsuneda and T. Taketsugu<br \/>\nScientific Reports, <b>12<\/b>, 19714 (2022). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(299)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.2c00560\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Multi-State Energy Landscape for Photoreaction of Stilbene and Dimethyl-stilbene<\/a><br \/>\nT. Tsutsumi, Y. Ono, and T. Taketsugu<br \/>\nJ. Chem. Theory Comput., <b>18<\/b>, 7483-7495 (2022). (Supplementary Cover Art)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(298)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.27017\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry<\/a><br \/>\nT. Tsuneda, H. Sumitomo, M. Hasebe, T. Tsutsumi, and T. Taketsugu<br \/>\nJ. Comput. Chem., <b>44<\/b>, 93-104 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(297)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.cplett.2022.140008\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Theoretical Study of Carbon Isotope Effects in the Nonclassical Carbonyl Cation CO\/[M(CO)<sub><i>n<\/i><\/sub>]<sup>+<\/sup> (M = Cu, Ag, Au; <i>n<\/i> = 1-4)<\/a><br \/>\nY. Ono, T. Tsutsumi, Y. Harabuchi, T. Taketsugu, and Y. Fujii<br \/>\nChem. Phys. Lett. (Molecular Structure and Dynamics: Commemorative Issue in Honor of Professor Kozo Kuchitsu), <b>806<\/b>, 140008 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(296)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D2OB00957A\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Ligand release of silicon phthalocyanine dyes triggered by X-ray irradiation<\/a><br \/>\nH. Takakura, S. Matsuhiro, O. Inanami, M. Kobayashi, K. Saita, M. Yamashita, K. Nakajima, M. Suzuki, N. Miyamoto, T. Takatsugu, and M. Ogawa<br \/>\nOrg. Biomol. Chem., <b>20<\/b>, 7270-7277 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(295)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/5.0098230\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions<\/a><br \/>\nS. Ebisawa, T. Tsutsumi, and T. Taketsugu<br \/>\nJ. Chem. Phys., <b>157<\/b>, 084118 (2022). (Special Topics on Nature of the Chemical Bond)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(294)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/full\/10.1002\/cplu.202200151\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Effective Photosensitization in Excited-State Equilibrium: Brilliant Luminescence of Tb<sup>III<\/sup> Coordination Polymers Through Ancillary Ligand Modifications<\/a><br \/>\nY. Kitagawa, R. Moriake, T. Akama, K. Saitou, K. Aikawa, S. Shoji, K. Fushimi, M. Kobayashi, T. Taketsugu, and Y. Hasegawa<br \/>\nChemPlusChem, e202200151 (6 pages) (2022).  (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(293)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.2c01608\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Identifying substrate-dependent chemical bonding nature at molecule\/metal interfaces using vibrational sum frequency generation spectroscopy and theoretical calculations<\/a><br \/>\nB. Wang, M. Ito, M. Gao, H. Noguchi, K. Uosaki, and T. Taketsugu<br \/>\nJ. Phys. Chem. C, <b>126<\/b>, 11298-11309 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(292)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpca.2c02354\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Excited states of metal-adsorbed dimethyl disulfide: A TDDFT study with cluster model<\/a><br \/>\nK. Toda, Y. Hirose, E. Kazuma, Y. Kim, T. Taketsugu, and T. Iwasa<br \/>\nJ. Phys. Chem. A, <b>126<\/b>, 4191-4198 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(291)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/smll.202202861\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Superior Multielectron-Transferring Energy Storage by \u03c0-d Conjugated Frameworks<\/a><br \/>\nD. Xia, K. Sakaushi, A. Lyalin, K. Wada, S. Kumar, M. Amores, H. Maeda, S. Sasaki, T. Taketsugu, and H. Nishihara<br \/>\nSmall, <b>18<\/b>, 2202861 (12 pages) (2022). (selected in Hot Topic: Carbon, Graphite, and Graphene) (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(290)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/anie.202207290\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Doping-Mediated Energy-Level Engineering of M@Au<sub>12<\/sub> Superatoms (M = Pd, Pt, Rh, Ir) for Efficient Photoluminescence and Photocatalysis<\/a><br \/>\nH. Hirai, S. Takano, T. Nakashima, T. Iwasa, T. Taketsugu, and T. Tsukuda<br \/>\nAngew. Chem. Int. Ed., <b>61<\/b>, e202207290 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(289)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcb.2c01639\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Asymmetric Lumino-Transformer: Circularly Polarized Luminescence of Chiral Eu(III) Coordination Polymer with Phase-Transition Behavior<\/a><br \/>\nM. Tsurui, Y. Kitagawa, S. Shoji, H. Ohmagari, M. Hasegawa, M. Gon, K. Tanaka, M. Kobayashi, T. Taketsugu, K. Fushimi, and Y. Hasegawa<br \/>\nJ. Phys. Chem. B, <b>126<\/b>, 3799\u20133807 (2022). (Supplementary Cover Art)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(288)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acsomega.2c00866\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2-(2-Hydroxyphenyl)-1-azaazulene: A DFT\/TDDFT Study<\/a><br \/>\nA. El-Meligy, S. El-Demerdash, M. Abdel-Rahman, M. A. M. Mahmoud, T. Taketsugu, and A. El-Nahas <br \/>\nACS Omega, <b>7<\/b>, 14222-14238 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(287)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsphyschemau.2c00012\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Dynamically hidden reaction paths in the reaction of CF<sub>3<\/sub><sup>+<\/sup> + CO<\/a><br \/>\nK. Oda, T. Tsutsumi, S. Keshavamurthy, K. Furuya, P. B. Armentrout, and T. Taketsugu<br \/>\nACS Physical Chemistry Au, <b>2<\/b>, 388\u2013398 (2022).   (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(286)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1007\/s41061-022-00377-7\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space<\/a><br \/>\nT. Tsutsumi, Y. Ono, and T. Taketsugu<br \/>\nTopics in Current Chemistry (New Horizon in Computational Chemistry Software), <b>380<\/b>, 19 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(285)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.jphotochem.2021.113749\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Axial-ligand-cleavable silicon phthalocyanines triggered by near-infrared light toward design of photosensitizers for photoimmunotherapy<\/a><br \/>\nH. Takakura, S. Matsuhiro, M. Kobayashi, Y. Goto, M. Harada, T. Taketsugu, M. Ogawa<br \/>\nJ. Photochem. Photobiol. A: Chem., <b>426<\/b>, 113749 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(284)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/slct.202103795\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Catalytic oxidative dehydrogenation of light alkanes over oxygen functionalized hexagonal boron nitride<\/a><br \/>\nS. Kumar, A. Lyalin, Z. Huang, and T. Taketsugu<br \/>\nChemistrySelect, <b>7<\/b>, e202103795 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(283)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1007\/s00604-021-05083-7\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Cubically cage-shaped mesoporous ordered silica for simultaneous visual detection and removal of uranium ions from contaminated seawater<\/a><br \/>\nD. A. Tolan, E. Elshehy, W. El-Said, T. Taketsugu, K. Yoshizawa, A. El-Nahas, A. Kamali, and A. Abdelkader<br \/>\nMicrochimica Acta, <b>189<\/b>, 3 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(282)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D1CP04491E\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement<\/a><br \/>\nS. Ebisawa, M. Hasebe, T. Tsutsumi, T. Tsuneda, and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>24<\/b>, 3532-3545 (2022). (selected as 2021 PCCP HOT Articles) (inside front cover)<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2021\" name=\"pb2021\"><\/a><br \/>\n<h2>2021<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(281)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acsomega.1c04484\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Hydration, Prediction of the pKa and Infrared Spectroscopic Study of Sulfonated Polybenzophenone (SPK) Block-Copolymer Hydrocarbon Membranes and Comparisons to Nafion<\/a><br \/>\nS. Singh, T. Taketsugu, and R. Singh<br \/>\nACS Omega, <b>6<\/b>, 32739\u201332748 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(280)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D1CP04003K\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Reply to the &#8216;Comment on &#8220;Theoretical investigations on hydrogen peroxide decomposition in aquo&#8221;&#8216; by W. H. Koppenol, Phys. Chem. Chem. Phys., 2021, 23, DOI: 10.1039\/D1CP03545B<\/a><br \/>\nT. Tsuneda and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>23<\/b>, 26006-26008 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(279)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D1CC04667E\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Visualization of reaction route map and dynamical trajectory in reduced dimension<\/a> <br \/>\nT. Tsutsumi, Y. Ono, and T. Taketsugu<br \/>\nChem. Commun. (Feature Article), <b>57<\/b>, 11734-11750 (2021). (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(278)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.1c00693\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">One-to-one correspondence between reaction pathways and reactive orbitals<\/a> <br \/>\nM. Hasebe, T. Tsutsumi, T. Taketsugu, and T. Tsuneda<br \/>\nJ. Chem. Theory Comput., <b>17<\/b>, 6901\u20136909 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(277)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpca.1c07156\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Structural Characterization of Nickel Doped Aluminum Oxide Cations by Cryogenic Ion Trap Vibrational Spectroscopy<\/a><br \/>\nY. Li, M. C. Babin, S. Debnath, T. Iwasa, S. Kumar, T. Taketsugu, K. R. Asmis, A. Lyalin, and D. M. Neumark<br \/>\nJ. Phys. Chem. A, <b>125<\/b>, 9527\u20139535 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(276)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1088\/1361-6455\/ac274c\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Switching the relaxation pathway by steric effects in conjugated dienes<\/a><br \/>\nT. Tentaku, R. Atobe, T. Tsutsumi, S. Satoh, Y. Harabuchi, T. Taketsugu, and T. Sekikawa<br \/>\nJ. Phys. B: At. Mol. Opt. Phys. (Special issue: Ultrafast Science: Dynamics from Experiment and Theory), <b>54<\/b>, 174004 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(275)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acscatal.1c02887\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Barium Oxide Encapsulating Cobalt Nanoparticles Supported on Magnesium Oxide: Active Non-noble Metal Catalyst for Ammonia Synthesis under Mild Reaction Conditions<\/a><br \/>\nK. Sato, S. Miyahara, K. Tsujimaru, Y. Wada, T. Toriyama, T. Yamamoto, S. Matsumura, K. Inazu, H. Mohri, T. Iwasa, T. Taketsugu, and K. Nagaoka<br \/>\nACS Catal., <b>11<\/b>, 13050-13061 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(274)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsnano.1c05603\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Honeycomb Boron on Al(111): from the Concept of Borophene to the Two-Dimensional Boride<\/a><br \/>\nA. Preobrajenski, A. Lyalin, T. Taketsugu, N. Vinogradov, and A. Vinogradov<br \/>\nACS Nano, <b>15<\/b>, 15153\u201315165 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(273)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/5.0057566\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">A Comparative Study of Structural, Electronic, and Optical Properties of Thiolated Gold Clusters with Icosahedral vs Face-Centered Cubic Cores<\/a><br \/>\nM. Miyamoto, T. Taketsugu, and T. Iwasa<br \/>\nJ. Chem. Phys., <b>155<\/b>, 094304 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(272)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.1c04661\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Catalytic functionalization of hexagonal boron nitride for oxidation and epoxidation reactions by molecular oxygen<\/a><br \/>\nM. Gao, B. Wang, T. Tsuneda, A. Lyalin, and T. Taketsugu<br \/>\nJ. Phys. Chem. C, <b>125<\/b>, 19219\u201319228 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(271)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1126\/science.abg8790\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Single-molecule laser nanospectroscopy with micro\u2013electron volt energy resolution<\/a><br \/>\nH. Imada, M. Imai-Imada, K. Miwa, H. Yamane, T. Iwasa, Y. Tanaka, N. Toriumi, K. Kimura, N. Yokoshi, A. Muranaka, M. Uchiyama, T. Taketsugu, Y. K. Kato, H. Ishihara, and Y. Kim<br \/>\nScience, <b>373<\/b>, 95-98 (2021) (press release).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(270)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/jacs.1c05019\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Photoluminescence of Doped Superatoms M@Au<sub>12<\/sub> (M = Ru, Rh, Ir) Homoleptically Capped by (Ph<sub>2<\/sub>)PCH<sub>2<\/sub>P(Ph<sub>2<\/sub>): Efficient Room-Temperature Phosphorescence from Ru@Au<sub>12<\/sub><\/a><br \/>\nS. Takano, H. Hirai, T. Nakashima, T. Iwasa, T. Taketsugu, and T. Tsukuda<br \/>\nJ. Am. Chem. Soc. (Communication), <b>143<\/b>, 10560-10564 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(269)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/5.0057005\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> [Ag<sub>23<\/sub>Pd<sub>2<\/sub>(PPh<sub>3<\/sub>)<sub>10<\/sub>Cl<sub>7<\/sub>]<sup>0<\/sup>: A New Family of Synthesizable Bi-icosahedral Superatomic Molecules<\/a><br \/>\nS. Hossain, S. Miyajima, T. Iwasa, R. Kaneko, T. Sekine, A. Ikeda, T. Kawawaki, T. Taketsugu, and Y. Negishi<br \/>\nJ. Chem. Phys., <b>155<\/b>, 024302 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(268)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1246\/bcsj.20210145\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Mechanism of 2,6-Dichloro-4,4\u2019-bipyridine-Catalyzed Diboration of Pyrazines Involving a Bipyridine-Stabilized Boryl Radical<\/a><br \/>\nT. Ohmura, Y. Morimasa, T. Ichino, Y. Miyake, Y. Murata, M. Suginome, K. Tajima, T. Taketsugu, and S. Maeda<br \/>\nBull. Chem. Soc. Jpn., <b>94<\/b>, 1894-1902 (2021). (BCSJ Award Article) <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(267)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D1CP00511A\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Electronic Structure of [Ni(Salen)] Complex Studied by Core-Level Spectroscopies<\/a><br \/>\nG. Svirskiy, A. Generalov, N. Vinogradov, X. O. Brykalova, A. A. Vereshchagin, O. Levin, A. Lyalin, A. Preobrajenski and A. Vinogradov<br \/>\nPhys. Chem. Chem. Phys., <b>23<\/b>, 11015-11027 (2021). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(266)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.2477\/jccj.2021-0025\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> \u5206\u5272\u7d71\u6cbb\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u306b\u304a\u3051\u308b\u30d0\u30c3\u30d5\u30a1\u9818\u57df\u6c7a\u5b9a\u306e\u81ea\u52d5\u5316<\/a><br \/>\n\u5c0f\u6797\u6b63\u4eba\uff0c\u85e4\u68ee\u4fca\u548c\uff0c\u6b66\u6b21\u5fb9\u4e5f<br \/>\nJ. Comput. Chem. Jpn., <b>20<\/b>, 48-59 (2021). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(265)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/anie.202017137\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Heterocyclic Ring-Opening of Nanographene on Au(111)<\/a><br \/>\nK. Sun, K. Sugawara, A. Lyalin, Y. Ishigaki, K. Uosaki, T. Taketsugu, T. Suzuki, and S. Kawai<br \/>\nAngew. Chem. Int. Ed., <b>60<\/b>, 9427-9432 (2021). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(264)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/jcc.26486\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Energy-based automatic determination of buffer region in the divide-and-conquer<br \/>\nsecond-order M\u00f8ller-Plesset perturbation theory <\/a><br \/>\nT. Fujimori, M. Kobayashi, and T. Taketsugu<br \/>\nJ. Comput. Chem., <b>40<\/b>, 620\u2013629 (2021). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(263)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.0c08826\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Catalytic Activity of Gold Clusters Supported on h-BN\/Au(111) Surface for Hydrogen Evolution Reaction <\/a><br \/>\nM. Gao, M. Nakahara, A. Lyalin, and T. Taketsugu<br \/>\nJ. Phys. Chem. C (Virtual Special Issue, &#8220;Metal Clusters, Nanoparticles, and the Physical Chemistry of Catalysis&#8221;), <b>125<\/b>, 1334\u20131344 (2021). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(262)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpca.0c09337\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Coordination geometrical effect on LMCT-depended energy transfer processes of luminescent Eu(III) complexes <\/a><br \/>\nP. P. Ferreira da Rosa, S. Miyazaki, H. Sakamoto, Y. Kitagawa, K. Miyata, T. Akama, M. Kobayashi, K. Fushimi, K. Onda, T. Taketsugu, and Y. Hasegawa<br \/>\nJ. Phys. Chem. A, <b>125<\/b>, 209\u2013217 (2021). (Supplementary Cover Art)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(261)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.0c03297\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Real-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme Ultraviolet Pulses: Nitrous Acid Release from o\u2011Nitrophenol <\/a><br \/>\nY. Nitta, O. Schalk, H. Igarashi, S. Wada, T. Tsutsumi, K. Saita, T. Taketsugu, and T. Sekikawa<br \/>\nJ. Phys. Chem. Lett., <b>12<\/b>, 674\u2013679 (2021). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(260)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/5.0034933\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Theoretical method for near-field Raman spectroscopy with multipolar Hamiltonian and real-time-TDDFT: Application to on- and off-resonance tip-enhanced Raman spectroscopy <\/a> <br \/>\nM. Takenaka, T. Taketsugu, and T. Iwasa<br \/>\nJ. Chem. Phys., <b>154<\/b>, 024104 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(259)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.catcom.2020.106208\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Effects of Support Materials and Ir Loading on Catalytic N<sub>2<\/sub>O Decomposition Properties<\/a><br \/>\nS. Hinokuma, T. Iwasa, Y. Kon, T. Taketsugu, and K. Sato<br \/>\nCatal. Comm., <b>149<\/b>, 106208 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(258)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.26430\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Geometric Analysis of Anharmonic Downward Distortion Following Paths <\/a><br \/>\nS. Ebisawa, T. Tsutsumi, and T. Taketsugu<br \/>\nJ. Comput. Chem., <b>42<\/b>, 27-39 (2021). (<a href=\"https:\/\/onlinelibrary.wiley.com\/toc\/1096987x\/2021\/42\/1\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">front cover<\/a>)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(257)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.jechem.2020.03.027\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Boron nitride for enhanced oxidative dehydrogenation of ethylbenzene <\/a><br \/>\nR. Han, J. Diao, S. Kumar, A. Lyalin, T. Taketsugu, G. Casillas, C. Richardson, F. Liu, C. W. Yoon, H. Liu, X. Sun, and Z. Huang<br \/>\nJ. Energy Chem., <b>57<\/b>, 477-484 (2021).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2020\" name=\"pb2020\"><\/a><br \/>\n<h2>2020<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(256)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s41598-020-78744-x\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">N<sub>2<\/sub>O Decomposition Properties of Ru Catalysts Supported on Various Oxide Materials and SnO<sub>2<\/sub><\/a><br \/>\nS. Hinokuma, T. Iwasa, Y. Kon, T. Taketsugu, and K. Sato<br \/>\nScientific Reports, <b>10<\/b>, 21605 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(255)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D0CP05070A\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">All-electron relativistic spin-orbit multireference computation to elucidate the ground state of CeH<\/a><br \/>\nY. Kondo, Y. Goto, M. Kobayashi, T. Akama, T. Noro, and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>22<\/b>, 27157-27162 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(254)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.0c06858\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Determining and Controlling Cu-Substitution Sites in Thiolate-Protected Gold-Based 25-Atom Alloy Nanoclusters <\/a> <br \/>\nS. Hossain, D. Suzuki, T. Iwasa, R. Kaneko, T. Suzuki, S. Miyajima, Y. Iwamatsu, S. Pollitt, T. Kawawaki, N. Barrab\u00e9s, G. Rupprechter, and Y. Negishi<br \/>\nJ. Phys. Chem. C, <b>124<\/b>, 22304\u201322313 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(253)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.0c00018\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Visualization of dynamics effect: projection of on-the-fly trajectories to the subspace spanned by the static reaction path network<\/a><br \/>\nT. Tsutsumi, Y. Ono, Z. Arai, and T. Taketsugu<br \/>\nJ. Chem. Theory Comput., <b>16<\/b>, 4029\u20134037 (2020). (<a href=\"https:\/\/pubs.acs.org\/toc\/jctcce\/16\/7\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Supplementary Cover Art<\/a>)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(252)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1627\/jpi.63.274\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Ammonia Combustion Properties of Copper Oxides-based Honeycomb and Granular Catalysts<\/a> <br \/>\nS. Hinokuma, T. Iwasa, K. Araki, Y. Kawabata, S. Matsuki, T. Sato, Y. Kon, T. Taketsugu, K. Sato, and M. Machida<br \/>\nJ. Jpn. Petrol. Inst., <b>63<\/b>, 274-281 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(251)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D0RA03359F\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Computational searches for crystal structures of dioxides of group 14 elements (CO<sub>2<\/sub>, SiO<sub>2<\/sub>, GeO<sub>2<\/sub>) under ultrahigh pressure<\/a> <br \/>\nH. Nabata, M. Takagi, K. Saita, and S. Maeda<br \/>\nRSC Adv., <b>10<\/b>, 22156-22163 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(250)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/cplu.202000338\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Theoretical and Experimental Studies on the Near-Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation <\/a><br \/>\nM. Kobayashi, M. Harada, H. Takakura, K. Ando, Y. Goto, T. Tsuneda, M. Ogawa, and T. Taketsugu<br \/>\nChemPlusChem, <b>85<\/b>, 1959-1963 (2020). (front cover, press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(249)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/D0CP00760A\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> A quantum chemical study of substituent effects on CN bond in aryl isocyanide molecules adsorbed on the Pt surface <\/a><br \/>\nB. Wang, M. Gao, K. Uosaki, and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>22<\/b>, 12200-12208 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(248)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/1.5143855\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Combined Computational Quantum Chemistry and Classical Electrodynamics Approach for Surface Enhanced Infrared Absorption Spectroscopy <\/a> <br \/>\nM. Takenaka, T. Taketsugu, and T. Iwasa<br \/>\nJ. Chem. Phys., <b>152<\/b>, 164103 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(247)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.26199\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone <\/a><br \/>\nY. Ootani,  A. Satoh,  Y. Harabuchi, and T. Taketsugu<br \/>\nJ. Comput. Chem., <b>41<\/b>, 1549-1556 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(246)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.ijbiomac.2020.03.106\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Chitosan, magnetite, silicon dioxide, and graphene oxide nanocomposites: Synthesis, characterization, efficiency as cisplatin drug delivery, and DFT calculations <\/a><br \/>\nA. S. Abdel-Bary, D. A. Tolan, M. Y. Nassar, T. Taketsugu and A. M. El-Nahas<br \/>\nInt. J. Biol. Macromol., <b>154<\/b>, 621-633 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(245)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.electacta.2020.135977\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Effect of O<sub>2<\/sub> adsorption on the termination of Li-O<sub>2<\/sub> batteries discharge <\/a><br \/>\nJ. Li, M. Gao, S. Tong, C. Luo, H. Zhu, T. Taketsugu, K. Uosaki, and M. Wu<br \/>\nElectrochimica Acta, <b>340<\/b>, 135977 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(244)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/chem.202000264\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Photo-Induced Pyramidal Inversion Behavior of Phosphines Involved with the Aggregation-Induced Emission (AIE) Behavior <\/a><br \/>\nT. Machida, T. Iwasa, T. Taketsugu, K. Sada, and K. Kokado<br \/>\nChemistry &#8211; A European J., <b>26<\/b>, 8028-8034 (2020). (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(243)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s41565-019-0614-8\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Single-molecule resonance Raman effect in a plasmonic nanocavity <\/a><br \/>\nR. B. Jaculbia, H. Imada, K. Miwa, T. Iwasa, M. Takenaka, B. Yang, E. Kazuma, N. Hayazawa, T. Taketsugu, and Y. Kim<br \/>\nNature Nanotechnology, <b>15<\/b>, 105-110 (2020).(<a href=\"https:\/\/rdcu.be\/b0xnE\" target=\"_blank\" rel=\"nofollow no opener referrer noopener noreferrer\">view-only free pdf<\/a>) (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(242)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.coelec.2019.11.001\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Observations and theories of quantum effects in proton transfer electrode processes <\/a><br \/>\nK. Sakaushi, A. Lyalin, and T. Taketsugu<br \/>\nCurrent Opinion in Electrochemistry, <b>19<\/b>, 96-105 (2020).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2019\" name=\"pb2019\"><\/a><br \/>\n<h2>2019<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(241)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.2477\/jccj.2019-0053\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Surface adsorption model calculation database and its application to activity prediction of heterogeneous catalysts <\/a><br \/>\nM. Kobayashi, H. Onoda, Y. Kuroda, and T. Taketsugu<br \/>\nJ. Comput. Chem. Jpn., <b>18<\/b>, 251-253 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(240)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acsnano.9b08296\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Single-Phase Borophene on Ir(111): Formation, Structure and Decoupling from the Support <\/a><br \/>\nN. A. Vinogradov, A. Lyalin, T. Taketsugu, A. S. Vinogradov, and A. Preobrajenski<br \/>\nACS Nano, <b>13<\/b>, 14511-14518 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(239)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/1.5111944\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Roles of silver nanoclusters in surface-enhanced Raman spectroscopy <\/a><br \/>\nT. Tsuneda, T. Iwasa, and T. Taketsugu<br \/>\nJ. Chem. Phys., <b>151<\/b>, 094102 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(238)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1063\/1.5096167\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Anharmonic Vibrational Computations with a Quartic Force Field for Curvilinear Coordinates <\/a><br \/>\nY. Harabuchi, R. Tani, N. DeSilva, B. Njegic, M. S. Gordon, and T. Taketsugu <br \/>\nJ. Chem. Phys., <b>151<\/b>, 064104 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(237)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/jccs.201900194\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Additive-Dependent Iptycene Incorporation in Polyanilines: Insights into the Pentiptycene Clipping Effect and the Polymerization Mechanism <\/a><br \/>\nW. S. Tan, T.-Y. Lee, S.-F. Tseng, Y.-F. Hsu, M. Ebina, T. Taketsugu, S.-J. Huang, and J.-S. Yang<br \/>\nJ. Chin. Chem. Soc. (a special issue dedicated to Shie-Ming Peng), <b>66<\/b>, 1141-1156 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(236)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.cej.2019.121932\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Synthesis of polyaminophosphonic acid-functionalized poly(glycidyl methacrylate) for the efficient sorption of La(III) and Y(III) <\/a><br \/>\nA. A. Galhoum, E. A. Elshehy, D. A. Tolan, A. M. El-Nahas, T. Taketsugu, K. Nishikiori, T. Akashi, A. S. Morshedy, and E. Guibal<br \/>\nChem. Eng. J., <b>375<\/b>, 121932 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(235)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.mineng.2019.05.005\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Suppression of Pyrite Oxidation by Ferric-catecholate Complexes: An Electrochemical Study <\/a><br \/>\nX. Li, M. Gao, N. Hiroyoshi, C. B. Tabelin, T. Taketsugu, and M. Ito<br \/>\nMinerals Eng., <b>138<\/b>, 226-237 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(234)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.9b01810\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Photoluminescence Properties of [Core+<i>exo<\/i>]-Type Au<sub>6<\/sub> Clusters: Insights into the Effect of Ligand Environments on the Excitation Dynamics <\/a><br \/>\nY. Shichibu, M. Zhang, T. Iwasa, Y. Ono, T. Taketsugu, S. Omagari, T. Nakanishi, Y. Hasegawa, and K. Konishi<br \/>\nJ. Phys. Chem. C, <b>123<\/b>, 6934\u20136939 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(233)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.inorgchem.9b00410\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Low-lying Excited States of hqxcH and Zn-hqxc Complex: Toward Understanding Intramolecular Proton Transfer Emission <\/a><br \/>\nM. Ebina, Y. Kondo, T. Iwasa, and T. Taketsugu<br \/>\nInorg. Chem., <b>58<\/b>, 4686\u20134698 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(232)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.catcom.2019.02.005\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Ammonia-rich combustion and ammonia combustive decomposition properties of various supported catalysts <\/a><br \/>\nS. Hinokuma, K. Araki, T. Iwasa, S. Kiritoshi,   Y. Kawabata, T. Taketsugu, and M. Machida<br \/>\nCatal. Commun., <strong>123<\/strong>, 64-68 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(231)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.comptc.2019.01.010\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Ab initio surface hopping molecular dynamics on the dissociative recombination of CH<sub>3<\/sub><sup>+<\/sup> <\/a><br \/>\nT. Taketsugu and Y. Kobayashi<br \/>\nComp. Theo. Chem. (Special Issue on Non-Adiabatic Dynamics), <strong>1150<\/strong>, 1-9 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(230)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.electacta.2019.01.046\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">The Role of Nitrogen-doping and the Effect of the pH on the Oxygen Reduction Reaction on Highly Active Nitrided Carbon Sphere Catalysts <\/a><br \/>\nM. Eckardt, K. Sakaushi, A. Lyalin, M. Wassner, N. H\u00fcsing, T. Taketsugu, and R.J. Behm<br \/>\nElectrochimica Acta, <strong>299<\/strong>, 736-748 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(229)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1149\/2.0551903jes\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Soft X-ray Li-K and Si-L<sub>2,3<\/sub> Emission from Crystalline and Amorphous Lithium Silicides in Lithium-ion Batteries Anode <\/a><br \/>\nA. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, and T. Taketsugu<br \/>\nJ. Electrochem. Soc., <strong>166<\/strong>, A5362-A5368 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(228)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpca.8b08868\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu<sub>13<\/sub> <\/a><br \/>\nT. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K.-i. Shimizu, S. Maeda, and T. Taketsugu<br \/>\nJ. Phys. Chem. A, <b>123<\/b>, 210-217 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(227)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.8b10724\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> CO<sub>2<\/sub> Adsorption on Ti<sub>3<\/sub>O<sub>6<\/sub><sup>\u02c9<\/sup>: A Novel Carbonate Binding Motif <\/a><br \/>\nS. Debnath, X. Song, M. Fagiani, M. Weichman, M. Gao, S. Maeda, T. Taketsugu, W. Sch\u00f6llkopf, A. Lyalin, D. Neumark, and K. Asmis<br \/>\nJ. Phys. Chem. C (Hans-Joachim Freund and Joachim Sauer Festschrift issue), <b>123<\/b>, 8439\u20138446 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(226)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.2477\/jccj.2018-0044\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> \u91d1\u30fb\u9280\u30fb\u9285\u30af\u30e9\u30b9\u30bf\u30fc\u306e\u5b89\u5b9a\u69cb\u9020\uff0c\u7570\u6027\u5316\u53cd\u5fdc\u7d4c\u8def\uff0c\u304a\u3088\u3073NO\u89e3\u96e2\u53cd\u5fdc\u7d4c\u8def\u306e\u63a2\u7d22\u3068\u305d\u306e\u96fb\u5b50\u7269\u6027 <\/a><br \/>\nY. Kondo, R. Takahara, H. Mohri, M. Takagi, S. Maeda, T. Iwasa, and T. Taketsugu<br \/>\nJ. Comput. Chem. Jpn., <strong>18<\/strong>, 64-69 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(225)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1246\/cl.180864\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Dispersion Interaction and Crystal Packing Realize the Ultralong C-C Single Bond: A Theoretical Study on Dispirobis(10-methylacridan) Derivatives <\/a><br \/>\nY. Kuroda, M. Kobayashi, and T. Taketsugu<br \/>\nChem. Lett., <strong>48<\/strong>, 137-139 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(224)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.25603\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> First principles calculations toward understanding SERS of 2,2&#8242;-bipyridyl adsorbed on Au, Ag and Au-Ag alloy <\/a><br \/>\nM. Takenaka, Y. Hashimoto, T. Iwasa, T. Taketsugu, G. Seniutinas, A. Bal\u010dytis, S. Juodkazise, and Y. Nishijima<br \/>\nJ. Comput. Chem., <b>40<\/b>, 925-932 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(223)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.25727\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states: An application to the A-band photodissociation of CH<sub>3<\/sub>I <\/a><br \/>\nM. Kamiya and T. Taketsugu<br \/>\nJ. Comput. Chem. (Special Issue: Memorial Festschrift for Keiji Morokuma), <b>40<\/b>, 456-463 (2019).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2018\" name=\"pb2018\"><\/a><br \/>\n<h2>2018<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(222)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/C8RA07969B\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Supported binary CuO<sub>x<\/sub>\u2212Pt catalysts with high activity and thermal stability for the combustion of NH<sub>3<\/sub> as a carbon-free energy source <\/a><br \/>\nS. Kiritoshi, T. Iwasa, K. Araki, Y. Kawabata, T. Taketsugu, S. Hinokuma, and M. Machida<br \/>\nRSC Advances, <b>8<\/b>, 41491-41498 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(221)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1103\/PhysRevLett.121.236001\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Quantum-to-Classical Transition of Proton-Transfer in Potential-Induced Dioxygen Reduction <\/a><br \/>\nK. Sakaushi, A. Lyalin, T. Taketsugu, and K. Uosaki<br \/>\nPhys. Rev. Lett., <b>121<\/b>, 236001 (2018). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(220)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/C8CP04299C\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Theoretical investigations on hydrogen peroxide decomposition in aquo <\/a><br \/>\nT. Tsuneda and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>20<\/b>, 24992-24999 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(219)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/C8CC05147J\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Spiral Eu(III) Coordination Polymers with Circularly Polarized Luminescence <\/a><br \/>\nY. Hasegawa, Y. Miura, Y. Kitagawa, S. Wada, T. Nakanishi, K. Fushimi, T.Seki, H. Ito, T. Iwasa, T. Taketsugu, M. Gon, K. Tanaka, Y. Chujo, S. Hattori, M. Karasawa, and K. Ishii<br \/>\nChem. Commun., <b>54<\/b>, 10695-10697 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(218)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.chemphys.2018.08.017\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> On-the-fly molecular dynamics study of the excited-state branching reaction of \u03b1-methyl-cis-stilbene <\/a><br \/>\nT. Tsutsumi, Y. Harabuchi, R. Yamamoto, S. Maeda, and T. Taketsugu<br \/>\nChem. Phys. (Wolfgang Domcke Festschrift special issue), <b>515<\/b>, 564-571 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(217)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acscatal.8b01953\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Microscopic Electrode Processes in the Four-Electron Oxygen Reduction on Highly Active Carbon-Based Electrocatalysts <\/a><br \/>\nK. Sakaushi, M. Eckardt, A. Lyalin, T. Taketsugu, R. J. Behm, and K. Uosaki<br \/>\nACS Catalysis, <b>8<\/b>, 8162-8176 (2018). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(216)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.8b00176\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Visualization of the Intrinsic Reaction Coordinate and Global Reaction Route Map by Classical Multidimensional Scaling <\/a><br \/>\nT. Tsutsumi, Y. Ono, Z. Arai, and T. Taketsugu<br \/>\nJ. Chem. Theory Comput., <b>14<\/b>, 4263-4270 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(215)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1016\/j.apcatb.2018.07.001\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Defect-induced efficient dry reforming of methane over two-dimensional Ni\/h-boron nitride nanosheet catalysts <\/a><br \/>\nY. Cao, P. Maitarad, M. Gao, T. Taketsugu, H. Li, T. Yan, L. Shi, and D. Zhang<br \/>\nApp. Catal. B: Environ., <b>238<\/b>, 51-60 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(214)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.8b00489\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Lithiation Products of a Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study <\/a><br \/>\nA. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, and T. Taketsugu<br \/>\nJ. Phys. Chem. C, <b>122<\/b>, 11096-11108 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(213)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.25361\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Insights into Geometries, Stabilities, Electronic Structures, Reactivity Descriptors, and Magnetic Properties of Bimetallic Ni<sub><i>m<\/i><\/sub>Cu<sub><i>n-m<\/i><\/sub> (<i>m<\/i> = 1, 2; <i>n<\/i> = 3-13) Clusters: Comparison with Pure Copper Clusters <\/a><br \/>\nR. K. Singh, T. Iwasa, and T. Taketsugu<br \/>\nJ. Comput. Chem., <b>39<\/b>, 1878-1889 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(212)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/C8CP00414E\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Different Photoisomerization Routes Found in the Structural Isomers of Hydroxy Methylcinnamate <\/a><br \/>\nS.-n. Kinoshita, Y. Miyazaki, M. Sumida, Y. Onitsuka, H. Kohguchi, Y. Inokuchi, N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, T. Taketsugu, and T. Ebata<br \/>\nPhys. Chem. Chem. Phys., <b>20<\/b>, 17583-17598 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(211)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1039\/C7PP00385D\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline <\/a><br \/>\nY. Harabuchi, K. Saita, and S. Maeda<br \/>\nPhotochem. Photobiol. Sci., <b>17<\/b>, 315-322 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(210)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.7b12723\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Time-Dependent Density Functional Theory Study on Higher Low-Lying Excited States of Au<sub>25<\/sub>(SR)<sub>18<\/sub><sup>&#8211;<\/sup> <\/a><br \/>\nM. Ebina, T. Iwasa, Y. Harabuchi, and T. Taketsugu<br \/>\nJ. Phys. Chem. C, <b>122<\/b>, 4097-4104 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(209)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1038\/s41598-018-21704-3\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Synthesis of armchair graphene nanoribbons from the 10,10&#8242;-dibromo-9,9&#8242;-bianthracene molecules on Ag(111): the role of organometallic intermediates <\/a><br \/>\nK. A. Simonov, A. V. Generalov, A. S. Vinogradov, G. I. Svirskiy, A. A. Cafolla, C. McGuinness, T. Taketsugu, A. Lyalin, N. M\u00e5rtensson, and A. B. Preobrajenski<br \/>\nScientific Reports, <b>8<\/b>, 3506 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(208)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1246\/cl.171194\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Global Reaction Route Mapping for Surface Adsorbed Molecules: A Case Study for H<sub>2<\/sub>O on Cu(111) Surface <\/a><br \/>\nS. Maeda, K. Sugiyama, Y. Sumiya, M. Takagi, and K. Saita<br \/>\nChem. Lett., <b>47<\/b>, 396-399 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(207)<\/td>\n<td valign=\"top\"><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.25171\" target=\"_blank\" rel=\"noopener noreferrer\"> All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects <\/a><br \/>\nY. Kondo, M. Kobayashi, T. Akama, T. Noro, and T. Taketsugu<br \/>\nJ. Comput. Chem., <b>39<\/b>, 964-972 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(206)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.25174\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Automated error control in divide-and-conquer self-consistent field calculations <\/a><br \/>\nM. Kobayashi, T. Fujimori, and T. Taketsugu<br \/>\nJ. Comput. Chem., <b>39<\/b>, 909-916 (2018). (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(205)<\/td>\n<td valign=\"top\"><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.7b11248\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Twist of C=C Bond Plays a Crucial Role for Quenching of AIE-Active Tetraphenylethene Derivatives in Solution <\/a><br \/>\nK. Kokado, T. Machida, T. Iwasa, T. Taketsugu, and K. Sada<br \/>\nJ. Phys. Chem. C, <b>122<\/b>, 245-251 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(204)<\/td>\n<td valign=\"top\"><a href=\"http:\/\/dx.doi.org\/10.1039\/C7CP06528K\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Analyses of trajectory on-the-fly based on the global reaction route map <\/a><br \/>\nT. Tsutsumi, Y. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>20<\/b>, 1364-1372 (2018).&nbsp;(selected as 2018 PCCP HOT Articles)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(203)<\/td>\n<td valign=\"top\"><a href=\"http:\/\/doi.org\/10.1016\/j.cplett.2017.12.008\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Theoretical study of initial reactions of amine (CH<sub>3<\/sub>)<sub>n<\/sub>NH<sub>(3-n)<\/sub> (n = 1, 2, 3) with ozone <\/a><br \/>\nA. Furuhama, T. Imamura, S. Maeda, and T. Taketsugu<br \/>\nChem. Phys. Lett., <b>692<\/b>, 111-116 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(202)<\/td>\n<td valign=\"top\"><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.25106\" target=\"_blank\" rel=\"noopener noreferrer\">Implementation and Performance of the Artificial Force Induced Reaction Method in the GRRM17 Program <\/a><br \/>\nS. Maeda, Y. Harabuchi, M. Takagi, K. Saita, K. Suzuki, T. Ichino, Y. Sumiya, K. Sugiyama, and Y. Ono<br \/>\nJ. Comput. Chem., <b>39<\/b>, 233\u2013251 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(201)<\/td>\n<td valign=\"top\"><a href=\"http:\/\/dx.doi.org\/10.1039\/C7CP06713E\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Fundamental peak disappears upon binding of noble gas: a case of vibrational spectrum of PtCO in argon matrix <\/a><br \/>\nY. Ono, K. Yagi, T. Takayanagi, and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys. (Special issue: Complex molecular systems: supramolecules, biomolecules and interfaces), <b>20<\/b>, 3296-3302 (2018). (selected as 2018 PCCP HOT Articles)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(200)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1007\/s12678-017-0395-5\" target=\"_blank\" rel=\"noopener noreferrer\">Oxygen Reduction Reaction Catalyzed by Small Gold Cluster on h-BN\/Au(111) Support<\/a><br \/>\nA. Lyalin, K. Uosaki, and T. Taketsugu<br \/>\nElectrocatalysis, <b>9<\/b>, 182-188 (2018).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2017\" name=\"pb2017\"><\/a><br \/>\n<h2>2017<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(199)<\/td>\n<td valign=\"top\"><a href=\"https:\/\/doi.org\/10.1364\/OE.25.024081\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Optical readout of hydrogen storage in films of Au and Pd <\/a><br \/>\nY. Nishijima, S. Shimizu, K. Kurihara, Y. Hashimoto, H. Takahashi, A. Balcytis, G. Seniutinas, S. Okazaki, J. Juodkazyte, T. Iwasa, T. Taketsugu, Y. Tominaga, and S. Juodkazis<br \/>\nOptics Express, <b>25<\/b>, 24081-24092 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(198)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/ejic.201700815\" target=\"_blank\" rel=\"noopener noreferrer\">Enhanced Luminescence of Asymmetrical Seven-coordinate Eu<sup>III<\/sup> Complexes Including LMCT Perturbation<\/a><br \/>\nK. Yanagisawa, Y. Kitagawa, T. Nakanishi, T. Seki, T. Akama, M. Kobayashi, T. Taketsugu, H. Ito, K. Fushimi, and Y. Hasegawa<br \/>\nEur. J. Inorg. Chem., <b>2017<\/b>, 3843\u20133848 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(197)<\/td>\n<td valign=\"top\"><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.7b06449\" target=\"_blank\" rel=\"nofollow noopener noreferrer\"> Development of Integrated Dry\u2013Wet Synthesis Method for Metal Encapsulating Silicon Cage Superatoms of M@Si<sub>16<\/sub> (M = Ti and Ta) <\/a><br \/>\nH. Tsunoyama, H. Akatsuka, M. Shibuta, T. Iwasa, Y. Mizuhata, N. Tokitoh, and A. Nakajima<br \/>\nJ. Phys. Chem. C, <b>121<\/b>, 20507\u201320516 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(196)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C7CP03798H\" target=\"_blank\" rel=\"noopener noreferrer\">Excess Charge Driven Dissociative Hydrogen Adsorption on Ti<sub>2<\/sub>O<sub>4<\/sub><sup>\u02c9<\/sup><\/a><br \/>\nX. Song, M. R. Fagiani, S. Debnath, M. Gao, S. Maeda, T. Taketsugu, S. Gewinner, W. Sch\u00f6llkopf, K. R. Asmis, and A. Lyalin<br \/>\nPhys. Chem. Chem. Phys., <b>19<\/b>, 23154-23161 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(195)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C7CP04942K\" target=\"_blank\" rel=\"noopener noreferrer\">Solvent Effect on the Excited-State Double Proton Transfer Mechanism in 7-Azaindole Dimer: A TDDFT Study with Polarizable Continuum Model<\/a><br \/>\nX.-f. Yu, S. Yamazaki, and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>19<\/b>, 23289-23301 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(194)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.24857\" target=\"_blank\" rel=\"noopener noreferrer\">Multistructural Microiteration Technique for Geometry Optimization and Reaction Path Calculation in Large Systems <\/a><br \/>\nK. Suzuki, K. Morokuma, and S. Maeda<br \/>\nJ. Comput. Chem., <b>38<\/b>, 2213-2221 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(193)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1103\/PhysRevB.95.184110\" target=\"_blank\" rel=\"noopener noreferrer\">Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon<\/a><br \/>\nM. Takagi, T. Taketsugu, H. Kino, Y. Tateyama, K. Terakura, and S. Maeda<br \/>\nPhys. Rev. B, <b>95<\/b>, 184110 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(192)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jacs.7b00587\" target=\"_blank\" rel=\"noopener noreferrer\">A Luminescent Mechanochromic 9-Anthryl Gold(I) Isocyanide Complex with an Emission Maximum at 900 nm after Mechanical Stimulation<\/a><br \/>\nT. Seki, N. Tokodai, S. Omagari, T. Nakanishi, Y. Hasegawa, T. Iwasa, T. Taketsugu, and H. Ito<br \/>\nJ. Am. Chem. Soc. (Communication), <b>139<\/b>, 6514\u20136517 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(191)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C7CC02541F\" target=\"_blank\" rel=\"noopener noreferrer\">Autocatalytic Cycle in Autoxidation of Triethylborane<\/a><br \/>\nR. Uematsu, C. Saka, Y. Sumiya, T. Ichino, T. Taketsugu, and S. Maeda<br \/>\nChem. Commun., <b>53<\/b>, 7302-7305 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(190)<\/td>\n<td><a href=\"http:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2017\/cc\/c7cc03045b\" target=\"_blank\" rel=\"noopener noreferrer\">A Designer Ligand Field for Blue-green Luminescence of Organoeuropium(II) Sandwich Complexes with Cyclononatetraenyl Ligands<\/a><br \/>\nK. Kawasaki, R. Sugiyama, T. Tsuji, T. Iwasa, H. Tsunoyama, Y. Mizuhata, N. Tokitoh, and A. Nakajima<br \/>\nChem. Commun., <b>53<\/b>, 6557-6670 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(189)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C7SC00401J\" target=\"_blank\" rel=\"noopener noreferrer\">Exploring the Full Catalytic Cycle of Rhodium(I)BINAP-Catalysed Isomerisation of Allylic Amines: A Graph Theory Approach for Path Optimisation<\/a><br \/>\nT. Yoshimura, S. Maeda, T. Taketsugu, M. Sawamura, K. Morokuma, and S. Mori<br \/>\nChemical Science, <b>8<\/b>, 4475\u20134488 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(188)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1055\/s-0036-1588772\" target=\"_blank\" rel=\"noopener noreferrer\">Transition-Metal-Free Boryl Substitution using Silylboranes and Alkoxy Bases<\/a><br \/>\nE. Yamamoto, S. Maeda, T. Taketsugu, and H. Ito<br \/>\nSynlett, <b>28<\/b>, 1258-1267 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(187)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2017.02.069\" target=\"_blank\" rel=\"noopener noreferrer\">Combined Gradient Projection \/ Single Component Artificial Force Induced Reaction (GP\/SC-AFIR) Method for an Efficient Search of Minimum Energy Conical Intersection (MECI) Geometries<\/a><br \/>\nY. Harabuchi, T. Taketsugu, and S. Maeda<br \/>\nChem. Phys. Lett., <b>674<\/b>, 141\u2013145 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(186)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/acsnano.6b07711\" target=\"_blank\" rel=\"noopener noreferrer\">Two-Dimensional Corrugated Porous Carbon-, Nitrogen-Framework\/Metal Heterojunction for Efficient Multi-Electron Transfer Processes with Controlled Kinetics <\/a><br \/>\nK. Sakaushi, A. Lyalin, S. Tominaka, T. Taketsugu, and K. Uosaki<br \/>\nACS Nano, <b>11<\/b>, 1770-1779 (2017). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(185)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpcc.7b00839\" target=\"_blank\" rel=\"noopener noreferrer\">Interface Effects in Hydrogen Elimination Reaction from Isopropanol by Ni<sub>13<\/sub> Cluster on \u03b8-Al<sub>2<\/sub>O<sub>3<\/sub>(010) Surface <\/a><br \/>\nA. Lyalin, K. Shimizu, and T. Taketsugu<br \/>\nJ. Phys. Chem. C, <b>121<\/b>, 3488\u20133495 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(184)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpcc.6b09919\" target=\"_blank\" rel=\"noopener noreferrer\">Isomerization in Gold Clusters upon O<sub>2<\/sub> Adsorption <\/a><br \/>\nM. Gao, D. Horita, Y. Ono, A. Lyalin, S. Maeda, and T. Taketsugu<br \/>\nJ. Phys. Chem. C (Mark Gordon Festschrift issue), <b>121<\/b>, 2661\u20132668 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(183)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.24526\" target=\"_blank\" rel=\"noopener noreferrer\">Full Rate Constant Matrix Contraction Method for Obtaining Branching Ratio of Unimolecular Decomposition <\/a><br \/>\nY. Sumiya, T. Taketsugu, and S. Maeda<br \/>\nJ. Comput. Chem., <b>38<\/b>, 101-109 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(182)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/adma.201603937\" target=\"_blank\" rel=\"noopener noreferrer\">Atomically thin hexagonal boron nitride nanofilm for Cu protection: The importance of film perfection <\/a><br \/>\nM. H. Khan, S. S. Jamali, A. Lyalin, P. J. Molino, L. Jiang, H. K. Liu, T. Taketsugu, and Z. Huang<br \/>\nAdv. Mater., <b>29<\/b>, 1603937 (2017).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2016\" name=\"pb2016\"><\/a><br \/>\n<h2>2016<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(181)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/chem.201604247\" target=\"_blank\" rel=\"noopener noreferrer\">Propargyl-assisted Selective Amidation Applied in C-terminal Glycine Peptide Conjugation<\/a><br \/>\nK. Vong, S. Maeda, and K. Tanaka<br \/>\nChem. Eur. J., <b>22<\/b>, 18865-18872 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(180)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpca.6b07548\" target=\"_blank\" rel=\"noopener noreferrer\">Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1&#8242;-Dimethylstilbene Upon S<sub>0<\/sub> \u2192 S<sub>1<\/sub> Excitation<\/a><br \/>\nY. Harabuchi, R. Yamamoto, S. Maeda, S. Takeuchi, T. Tahara, and T. Taketsugu<br \/>\nJ. Phys. Chem. A, <b>120<\/b>, 8804\u20138812 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(179)<\/td>\n<td><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpca.6b07907\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio Molecular Dynamics Study of H<sub>2<\/sub> Formation Inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule <\/a><br \/>\nT. Kudo, T. Taketsugu, and M. S. Gordon<br \/>\nJ. Phys. Chem. A (Mark Gordon Festschrift issue), <b>120<\/b>, 8699\u20138715 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(178)<\/td>\n<td><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jacs.6b07274\" target=\"_blank\" rel=\"noopener noreferrer\">Catalytic Hydrogenation of Carbon Dioxide with Ammonia-Borane by Pincer-type Phosphorus Compound: A Theoretical Prediction <\/a><br \/>\nG. Zeng, S. Maeda, T. Taketsugu, and S. Sakaki<br \/>\nJ. Am. Chem. Soc. (Communication), <b>138<\/b>, 13481\u201313484 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(177)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4962061\" target=\"_blank\" rel=\"noopener noreferrer\">Fragmentation Network of Doubly Charged Methionine: Interpretation Using Graph Theory<\/a><br \/>\nD. T. Ha, K. Yamazaki, Y. Wang, M. Alcam\u00ed, S. Maeda, H. Kono, F. Mart\u00edn, and E. Kukk<br \/>\nJ. Chem. Phys., <b>145<\/b>, 094302 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(176)<\/td>\n<td><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpclett.6b01643\" target=\"_blank\" rel=\"noopener noreferrer\">Multi-Step Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens<\/a><br \/>\nK. Yamazaki, Y. Miyazaki, Y. Harabuchi, T. Taketsugu, S. Maeda, Y. Inokuchi, S.-n. Kinoshita, M. Sumida, Y. Onitsuka, H. Kohguchi, M. Ehara, and T. Ebata<br \/>\nJ. Phys. Chem. Lett., <b>7<\/b>, 4001-4007 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(175)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/c6cp05380g\" target=\"_blank\" rel=\"noopener noreferrer\">Multiple-decker and ring sandwich formation of manganese\u2013benzene organometallic cluster anions: Mn<sub>n<\/sub>Bz<sub>n<\/sub><sup>&#8211;<\/sup> (n = 1\u20135 and 18)<\/a><br \/>\nT. Masubuchi, T. Iwasa, and A. Nakajima<br \/>\nPhys. Chem. Chem. Phys. <b>18<\/b>, 26049-26056 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(174)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1038\/srep32217\" target=\"_blank\" rel=\"noopener noreferrer\">Highly Efficient Electrochemical Hydrogen Evolution Reaction at Insulating Boron Nitride Nanosheet on Inert Gold Substrate <\/a><br \/>\nK. Uosaki, G. Elumalai, H. C. Dinh, A. Lyalin, T. Taketsugu, and H. Noguchi<br \/>\nScientific Reports, <b>6<\/b>, 32217 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(173)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1246\/cl.160699\" target=\"_blank\" rel=\"noopener noreferrer\">Divide-and-Conquer Hartree\u2013Fock\u2013Bogoliubov Method and Its Application to Conjugated Diradical Systems<\/a><br \/>\nM. Kobayashi and T. Taketsugu<br \/>\nChem. Lett., <b>45<\/b>, 1268-1270 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(172)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C6CP04713K\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical Insight into the Wavelength-dependent Photodissociation Mechanism of Nitric Acid<\/a><br \/>\nH. Xiao, S. Maeda, and K. Morokuma<br \/>\nPhys. Chem. Chem. Phys. <b>18<\/b>, 24582-24590 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(171)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/tcr.201600052\" target=\"_blank\" rel=\"noopener noreferrer\">Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms<\/a><br \/>\nW. M. C. Sameera, A. K. Sharma, S. Maeda, and K. Morokuma<br \/>\nChem. Rec., <b>16<\/b>, 2349-2363 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(170)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.3390\/computation4030023\" target=\"_blank\" rel=\"noopener noreferrer\">Orbital energy-based reaction analysis of S<sub>N<\/sub>2 reactions<\/a><br \/>\nT. Tsuneda, S. Maeda, Y. Harabuchi, and R. Singh<br \/>\nComputation (Special Issue 50th Anniversary of the Kohn-Sham Theory\u2014Advances in Density Functional Theory), <b>4<\/b>, 23 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(169)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C6FD00063K\" target=\"_blank\" rel=\"noopener noreferrer\">Structural dynamics of photochemical reactions probed by time-resolved photoelectron spectroscopy using high harmonic pulse<\/a><br \/>\nR. Iikubo, T. Sekikawa, Y. Harabuchi, and T. Taketsugu<br \/>\nFaraday Discuss., <b>194<\/b>, 147-160 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(168)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C6CP02314B\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical study on mechanism of the photochemical ligand substitution of <i>fac<\/i>-[Re<sup>I<\/sup>(bpy)(CO)<sub>3<\/sub>(PR<sub>3<\/sub>)]<sup>+<\/sup> complex<\/a><br \/>\nK. Saita, Y. Harabuchi, T. Taketsugu, O. Ishitani, and S. Maeda<br \/>\nPhys. Chem. Chem. Phys., <b>18<\/b>, 17557-17564 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(167)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/tcr.201600035\" target=\"_blank\" rel=\"noopener noreferrer\">When inert becomes active: fascinating route for catalyst design<\/a><br \/>\nA. Lyalin, M. Gao, and T. Taketsugu<br \/>\nChem. Rec., <b>16<\/b>, 2324\u20132337 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(166)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/acscatal.5b02968\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical Study of Hydrogenation Catalysis of Phosphorus Compound and Prediction of Catalyst with High Activity and Wide Application Scope<\/a><br \/>\nG. Zeng, S. Maeda, T. Taketsugu, and S. Sakaki<br \/>\nACS Catal., <b>6<\/b>, 4859\u20134870 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(165)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/tcr.201600043\" target=\"_blank\" rel=\"noopener noreferrer\">Arti\ufb01cial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces<\/a><br \/>\nS. Maeda, Y. Harabuchi, M. Takagi, T. Taketsugu, and K. Morokuma<br \/>\nChem. Rec., <b>16<\/b>, 2232\u20132248 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(164)<\/td>\n<td><a href=\"http:\/\/doi.org\/10.1246\/cl.160398\" target=\"_blank\" rel=\"noopener noreferrer\">Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes Dibenzofuran Fluorescent?<\/a><br \/>\nY. Harabuchi, T. Taketsugu, and S. Maeda,<br \/>\nChem. Lett., <b>45<\/b>, 940-942 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(163)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.24419\" target=\"_blank\" rel=\"noopener noreferrer\">Three Pillars for Realizing Quantum Mechanical Molecular Dynamics Simulations of Huge Systems: Divide-and-Conquer, Density Functional Tight-Binding, and Massively Parallel Computation<\/a><br \/>\nH. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, and H. Nakai,<br \/>\nJ. Comput. Chem., <b>37<\/b>, 1983\u20131992 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(162)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpcc.5b12688\" target=\"_blank\" rel=\"noopener noreferrer\">Core-Structure-Dependent Luminescence of Thiolato-Bridged Copper(I) Cluster Complexes<\/a><br \/>\nK. Shimada, A. Kobayashi, Y. Ono, H. Ohara, T. Hasegawa, T. Taketsugu, E. Sakuda, S. Akagi, N. Kitamura, and M. Kato,<br \/>\nJ. Phys. Chem. C (Kohei Uosaki Festschrift issue), <b>120<\/b>, 16002\u201316011 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(161)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.accounts.6b00023\" target=\"_blank\" rel=\"noopener noreferrer\">Computational catalysis using the artificial force induced reaction method<\/a><br \/>\nW. M. C. Sameera, S. Maeda, and K. Morokuma<br \/>\nAcc. Chem. Res., <b>49<\/b>, 763-773 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(160)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.6b00080\" target=\"_blank\" rel=\"noopener noreferrer\">Exploring the Mechanism of Ultrafast Intersystem Crossing in Re(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics<\/a><br \/>\nY. Harabuchi, J. Eng, E. Gindensperger, T. Taketsugu, S. Maeda, and C. Daniel<br \/>\nJ. Chem. Theory Comput., <b>12<\/b>, 2335\u20132345 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(159)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4944937\" target=\"_blank\" rel=\"noopener noreferrer\">Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy<\/a><br \/>\nT. Iwasa, M. Takenaka, and T. Taketsugu<br \/>\nJ. Chem. Phys., <b>144<\/b>, 124116 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(158)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpcc.5b12706\" target=\"_blank\" rel=\"noopener noreferrer\">Long Range Functionalization of h-BN Monolayer by Carbon Doping<\/a><br \/>\nM. Gao, M. Adachi, A. Lyalin, and T. Taketsugu<br \/>\nJ. Phys. Chem. C (Kohei Uosaki Festschrift issue), <b>120<\/b>, 15993\u201316001 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(157)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.elecom.2016.02.021\" target=\"_blank\" rel=\"noopener noreferrer\">Gold Nanoparticle Decoration of Insulating Boron Nitride Nanosheet on Inert Gold Electrode Towards an Efficient Electrocatalyst for the Reduction of Oxygen to Water<\/a><br \/>\nG. Elumalai, H. Noguchi, A. Lyalin, T. Taketsugu, and K. Uosaki<br \/>\nElectrochemistry Communications, <b>66<\/b> 53\u201357 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(156)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1246\/cl.151210\" target=\"_blank\" rel=\"noopener noreferrer\"> Spin-orbit coupling effects on low-lying electronic states of PtCN\/PtNC and PdCN\/PdNC<\/a><br \/>\nY. Ono, Y. Kondo, M. Kobayashi, and T. Taketsugu<br \/>\nChem. Lett., <b>45<\/b>, 478-480 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(155)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.2477\/jccj.2015-0058\" target=\"_blank\" rel=\"noopener noreferrer\">Sb\u304a\u3088\u3073Te\u5316\u5408\u7269\u306e\u30ea\u30ac\u30f3\u30c9\u4ea4\u63db\u30fb\u30ea\u30ac\u30f3\u30c9\u30ab\u30c3\u30d7\u30ea\u30f3\u30b0\u53cd\u5fdc\u30e1\u30ab\u30cb\u30ba\u30e0<\/a><br \/>\n\u5c0f\u6797\u6b63\u4eba, \u9ed2\u7530\u60a0\u4ecb, \u79cb\u8449\u6b23\u54c9, \u6b66\u6b21\u5fb9\u4e5f<br \/>\nJ. Comput. Chem. Jpn., <b>14<\/b>, 199-200 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(154)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C5CP05139H\" target=\"_blank\" rel=\"noopener noreferrer\"> The effect of Mg<sup>2+<\/sup> incorporation on the structure of calcium carbonate clusters: Investigation by the anharmonic downward distortion following method<\/a><br \/>\nJ. Kawano, S. Maeda, and T. Nagai<br \/>\nPhys. Chem. Chem. Phys., <b>18<\/b>, 2690-2698 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(153)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.molliq.2015.11.040\" target=\"_blank\" rel=\"noopener noreferrer\"> Coordination Phenomena of Alkali Metal, Alkaline Earth Metal, and Indium Ions with the 1,3,6-Naphthalenetrisulfonate Ion in Protic and Aprotic Solvents<\/a><br \/>\nX. Chen, M. Hojo, Z. Chen, and M. Kobayashi<br \/>\nJ. Mol. Liq., <b>214<\/b>, 369\u2013377 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(152)<\/td>\n<td><a href=\"http:\/\/doi.org\/10.1021\/acs.jpcb.5b09941\" target=\"_blank\" rel=\"noopener noreferrer\"> Deciphering Time Scale Hierarchy in Reaction Networks<\/a><br \/>\nY. Nagahata, S. Maeda, H. Teramoto, T. Horiyama, T. Taketsugu, and T. Komatsuzaki<br \/>\nJ. Phys. Chem. B, <b>120<\/b>, 1961\u20131971 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(151)<\/td>\n<td><a href=\"http:\/\/doi.org\/10.1039\/C5CP06597F\" target=\"_blank\" rel=\"noopener noreferrer\"> Contrasting ring-opening propensities in UV-excited \u03b1-pyrone and coumarin<\/a><br \/>\nD. Murdock, R. A. Ingle, I. V. Sazanovich, I. P. Clark, Y. Harabuchi, T. Taketsugu, S. Maeda, Andrew J. Orr-Ewing, and Michael N. R. Ashfold<br \/>\nPhys. Chem. Chem. Phys., <b>18<\/b>, 2629-2638 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(150)<\/td>\n<td><a href=\"http:\/\/doi.org\/10.1002\/jcc.24241\" target=\"_blank\" rel=\"noopener noreferrer\">Non-Totally Symmetric Trifurcation of an SN2 Reaction Pathway<\/a><br \/>\nY. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, K. Keipert, and M. S. Gordon<br \/>\nJ. Comput. Chem., <b>37<\/b>, 487-493 (2016). (front cover)<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2015\" name=\"pb2015\"><\/a><br \/>\n<h2>2015<\/h2>\n<table border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"30pt\">(149)<\/td>\n<td><a href=\"http:\/\/doi.org\/10.1021\/acs.jpca.5b09447\" target=\"_blank\" rel=\"noopener noreferrer\"> Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement<\/a><br \/>\nY. Sumiya, Y. Nagahata, T. Komatsuzaki, T. Taketsugu, and S. Maeda<br \/>\nJ. Phys. Chem. A, <b>119<\/b>, 11641-11649 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(148)<\/td>\n<td><a href=\"http:\/\/doi.org\/10.1021\/acs.jpca.5b07682\" target=\"_blank\" rel=\"noopener noreferrer\"> Exploration of quenching pathways of multiluminescent acenes using the GRRM method with the SF-TDDFT method<\/a><br \/>\nS. Suzuki, S. Maeda, and K. Morokuma<br \/>\nJ. Phys. Chem. A, <b>119<\/b>, 11479-11487 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(147)<\/td>\n<td><a href=\"http:\/\/doi.org\/10.1063\/1.4935182\" target=\"_blank\" rel=\"noopener noreferrer\">Response to &#8220;Comment on &#8216;Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au<sub>5<\/sub>&#8216;&#8221; [J. Chem. Phys. <b>143<\/b>, 177101 (2015)]<\/a><br \/>\nY. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu<br \/>\nJ. Chem. Phys., <b>143<\/b>, 177102 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(146)<\/td>\n<td><a href=\"http:\/\/doi.org\/10.1039\/c5cp04329h\" target=\"_blank\" rel=\"noopener noreferrer\">Global investigation of potential energy surfaces for the pyrolysis of C<sub>1<\/sub>-C<sub>3<\/sub> hydrocarbons: Toward the development of detailed kinetic models from first principles<\/a><br \/>\nM. N. Ryazantsev, A. Jamal, S. Maeda, and K. Morokuma<br \/>\nPhys. Chem. Chem. Phys., <b>17<\/b>, 27789-27805 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(145)<\/td>\n<td><a href=\"http:\/\/doi.org\/10.1021\/acsnano.5b03280\" target=\"_blank\" rel=\"noopener noreferrer\">From Graphene Nanoribbons on Cu (111) to Nanographene on Cu (110): Critical Role of Substrate Structure in the Bottom-Up Fabrication Strategy<\/a><br \/>\nK. A. Simonov, N. A. Vinogradov, A. S. Vinogradov, A. V. Generalov, E. M. Zagrebina, G. I. Svirskiy, A. A. Cafolla, T. Carpy, J. P. Cunniffe, T. Taketsugu, A. Lyalin, N. M\u00e5rtensson, and A. B. Preobrajenski<br \/>\nACS NANO, <b>9<\/b>, 8997-9011 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(144)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1246\/bcsj.20150231\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical Study on the Ligand Coupling Reaction of Hypervalent Pentacoordinate Antimony Compounds<\/a><br \/>\nM. Kobayashi, Y. Kuroda, K.-y. Akiba, and T. Taketsugu<br \/>\nBull. Chem. Soc. Jpn., <b>88<\/b>, 1584-1590 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(143)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C5CP02103K\" target=\"_blank\" rel=\"noopener noreferrer\">Exploration of Minimum Energy Conical Intersection Structures of Small Polycyclic Aromatic Hydrocarbons: Impact on the Size Dependence of Fluorescence Quantum Yields<\/a><br \/>\nY. Harabuchi, T. Taketsugu, and S. Maeda<br \/>\nPhys. Chem. Chem. Phys., <b>17<\/b>, 22561-22565 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(142)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1007\/s00214-015-1710-y\" target=\"_blank\" rel=\"noopener noreferrer\">Second-Order M\u00f8ller-Plesset Perturbation (MP2) Theory at Finite Temperature: Relation with Surj\u00e1n&#8217;s Density Matrix MP2 and Its Application to Linear-Scaling Divide-and-Conquer Method<\/a><br \/>\nM. Kobayashi and T. Taketsugu<br \/>\nTheor. Chem. Acc., <b>134<\/b> (Special Issue for Festschrift in honor of P. R. Surj\u00e1n), 107 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(141)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/ejic.201500820\" target=\"_blank\" rel=\"noopener noreferrer\">Seven-Coordinate Luminophores: Brilliant Luminescence of Lanthanide Complexes with C<sub>3v<\/sub> Geometrical Structures<\/a><br \/>\nK. Yanagisawa, T. Nakanishi, Y. Kitagawa, T. Seki, T. Akama, M. Kobayashi, T. Taketsugu, H. Ito, K. Fushimi, and Y. Hasegawa<br \/>\nEur. J. Inorg. Chem., <b>2015<\/b>, 4769-4774 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(140)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4923163\" target=\"_blank\" rel=\"noopener noreferrer\">Analyses of bifurcation of reaction pathways on a global reaction route map: a case study of gold cluster Au<sub>5<\/sub><\/a><br \/>\nY. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu<br \/>\nJ. Chem. Phys., <b>143<\/b>, 014301 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(139)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpclett.5b00943\" target=\"_blank\" rel=\"noopener noreferrer\">Time-Resolved Photoelectron Spectroscopy of Dissociating 1,2-Butadiene Molecules by High Harmonic Pulses<\/a><br \/>\nR. Iikubo, T. Fujiwara, T. Sekikawa, Y. Harabuchi, S. Satoh, T. Taketsugu, and Y. Kayanuma<br \/>\nJ. Phys. Chem. Lett., <b>6<\/b>, 2463-2468 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(138)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1246\/bcsj.20150088\" target=\"_blank\" rel=\"noopener noreferrer\">Isomers of benzene on its global network of reaction pathways<\/a><br \/>\nH. Tokoyama, H. Yamakado, S. Maeda, and K. Ohno<br \/>\nBull. Chem. Soc. Jpn., <b>88<\/b>, 1284-1290 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(137)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4921465\" target=\"_blank\" rel=\"noopener noreferrer\">Development of efficient time-evolution method based on three-term recurrence relation<\/a><br \/>\nT. Akama, O. Kobayashi, and S. Nanbu<br \/>\nJ. Chem. Phys., <b>142<\/b>, 204104 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(136)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/asia.201500078\" target=\"_blank\" rel=\"noopener noreferrer\">Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies<\/a><br \/>\nS. A. Moteki, H. Maruyama, K. Nakayama, H.-B. Li, G. Petrova, S. Maeda, K. Morokuma, K. Maruoka<br \/>\nChem. Asian J., <b>10<\/b>, 2112\u20132116 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(135)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ja507675f\" target=\"_blank\" rel=\"noopener noreferrer\">Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies<\/a><br \/>\nR. Uematsu, E. Yamamoto, S. Maeda, H. Ito, and T. Taketsugu<br \/>\nJ. Am. Chem. Soc., <b>137<\/b>, 4090\u20134099 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(134)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp511157n\" target=\"_blank\" rel=\"noopener noreferrer\">Heterodimerization via the Covalent Bonding of Ta@Si<sub>16<\/sub>&nbsp;Nanoclusters and C<sub>60<\/sub>&nbsp;Molecules<\/a><br \/>\nM. Nakaya,&nbsp;T. Iwasa, H. Tsunoyama, T. Eguchi, and A. Nakajima<br \/>\nJ. Phys. Chem. C, <b>119<\/b>, 10962\u201310968 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(133)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ja512394y\" target=\"_blank\" rel=\"noopener noreferrer\">From Roaming Atoms to Hopping Surfaces: Mapping out Global Reaction Routes in Photochemistry<\/a><br \/>\nS. Maeda, T. Taketsugu, K. Ohno, and K. Morokuma<br \/>\nJ. Am. Chem. Soc. (Perspective), <b>137<\/b>, 3433-3445 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(132)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C5CP00568J\" target=\"_blank\" rel=\"noopener noreferrer\">Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation<\/a><br \/>\nK. Niimi, T. Taketsugu, and A. Nakayama<br \/>\nPhys. Chem. Chem. Phys., <b>17<\/b>, 7872-7880 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(131)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp511913t\" target=\"_blank\" rel=\"noopener noreferrer\">Reactivity of Gold Clusters in the Regime of Structural Fluxionality<\/a><br \/>\nM. Gao, A. Lyalin, M. Takagi, S. Maeda, and T. Taketsugu<br \/>\nJ. Phys. Chem. C (Current Trends in Clusters and Nanoparticles Conference Special Issue), <b>119<\/b>, 11120\u201311130 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(130)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4906875\" target=\"_blank\" rel=\"noopener noreferrer\">HXeI and HXeH in Ar, Kr, and Xe Matrices: Experiment and Simulation<\/a><br \/>\nC. Zhu, K. Niimi, T. Taketsugu, M. Tsuge, A. Nakayama, and L. Khriachtchev<br \/>\nJ. Chem. Phys., <b>142<\/b>, 054305 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(129)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1080\/00268976.2014.1002552\" target=\"_blank\" rel=\"noopener noreferrer\">Assessment of Density Functionals for the Estimation of Enthalpies of Formation, Barrier Heights, and Ionization Potentials of Selected C1-C5 Oxygenates<\/a><br \/>\nA. M. El-Nahas, J. M. Simmie, A. H. Mangood, K. Hirao, J.-W. Song, M. A. Watson, T. Taketsugu, and N. Koga<br \/>\nMol. Phys. (Special Issue in Honour of Nicholas C. Handy), <b>113<\/b>, 1630-1635 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(128)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C4SC02780A\" target=\"_blank\" rel=\"noopener noreferrer\">Synthesis of Yellow and Red Fluorescent 1,3a,6a-Triazapentalene and Theoretical Investigation of Optical Properties <\/a><br \/>\nK. Namba, A. Osawa, A. Nakayama, A. Mera, F. Tano, Y. Chuman, E. Sakuda, T. Taketsugu, K. Sakaguchi, N. Kitamura, K. Tanino<br \/>\nChemical Science,&nbsp;<b>6<\/b>, 1083-1093 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(127)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/cphc.201402601\" target=\"_blank\" rel=\"noopener noreferrer\">Mechanisms for Breakdown of Halomethanes through Reactions with Ground State Cyano Radicals<\/a><br \/>\nP. Farahani, S. Maeda, J. S. Francisco, M. Lundberg<br \/>\nChemPhysChem,&nbsp;<b>16<\/b>, 181-190 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(126)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/qua.24757\" target=\"_blank\" rel=\"noopener noreferrer\">Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search <\/a><br \/>\nS. Maeda, Y. Harabuchi, Y. Ono, T. Taketsugu, and K. Morokuma<br \/>\nInt. J. Quantum Chem. (Special Issue: Theoretical Chemistry in Japan), <b>115<\/b>, 258-269 (2015). (front cover)<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2014\" name=\"pb2014\"><\/a><br \/>\n<h2>2014<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"30pt\">(125)<\/td>\n<td valign=\"top\"><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4902367\" target=\"_blank\" rel=\"nofollow noopener noreferrer\">Experimental and theoretical studies of the structural and electronic properties of vanadium-benzene sandwich clusters and their anions: V<sub>n<\/sub>Bz<sub>n<\/sub><sup>0\/-<\/sup> (n=1-5) and V<sub>n<\/sub>Bz<sub>n-1<\/sub><sup>0\/-<\/sup> (n=2-5)<\/a><br \/>\nT. Masubuchi, T. Iwasa, and A. Nakajima<br \/>\nJ. Chem. Phys. <strong>141<\/strong>, 214304 (2014) [8 pages].<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(124)<\/td>\n<td><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jp507698m\" target=\"_blank\" rel=\"noopener noreferrer\">Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region <\/a><br \/>\nS. Maeda, Y. Harabuchi, T. Taketsugu, and K. Morokuma<br \/>\nJ. Phys. Chem. A (David R. Yarkony Festschrift special issue),&nbsp;<b>118<\/b>, 12050\u201312058 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(123)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp506740r\" target=\"_blank\" rel=\"noopener noreferrer\">Quantum Chemical Investigations on the Nonradiative Deactivation Pathways of Cytosine Derivatives <\/a><br \/>\nA. Nakayama, S. Yamazaki, and T. Taketsugu<br \/>\nJ. Phys. Chem. A,&nbsp;<strong>118<\/strong>, 9429\u20139437 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(122)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp5072428\" target=\"_blank\" rel=\"noopener noreferrer\">Dynamics Simulations with Spin-Flip Time Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of Cis-Stilbene in <span style=\"font-family: Symbol;\">pp<\/span>* States <\/a><br \/>\nY. Harabuchi, K. Keipert, F. Zahariev, T. Taketsugu, and M. S. Gordon<br \/>\nJ. Phys. Chem. A (David R. Yarkony Festschrift special issue),&nbsp;<b>118<\/b>, 11987\u201311998 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(121)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1246\/bcsj.20130176\" target=\"_blank\" rel=\"noopener noreferrer\">Conductometric and UV-Visible Spectroscopic Studies on the Strong Association between Polysulfonic or Dicarboxylic Acids and Their Conjugate Anions in Acetonitrile <\/a><br \/>\nM. Hojo, Y. Kondo, K. Zei, K. Okamura, Z. Chen, and M. Kobayashi<br \/>\nBull. Chem. Soc. Jpn., <strong>87<\/strong>, 98-109 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(120)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1246\/bcsj.20140189\" target=\"_blank\" rel=\"noopener noreferrer\">Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces <\/a><br \/>\nS. Maeda, T. Taketsugu, K. Morokuma, and K. Ohno<br \/>\nBull. Chem. Soc. Jpn. (The Chemical Society of Japan Award for Young Chemists for 2012), <b>87<\/b>, 1315-1334 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(119)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4897633\" target=\"_blank\" rel=\"noopener noreferrer\">Complete active space second order perturbation theory (CASPT2) study of N(<sup>2<\/sup>D) + H<sub>2<\/sub>O reaction paths on D<sub>1<\/sub> and D<sub>0<\/sub> potential energy surfaces: direct and roaming pathways <\/a><br \/>\nM. Isegawa, F. Liu, S. Maeda, K. Morokuma<br \/>\nJ. Chem. Phys., <strong>141<\/strong>, 154303 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(118)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/om500560f\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical Mechanistic Studies on Methyltrioxorhenium-Catalyzed Olefin Cyclopropanation: Stepwise Transfer of a Terminal Methylene Group <\/a><br \/>\nG. Luo, Y. Luo, S. Maeda, J. Qu, Z. Hou, K. Ohno<br \/>\nOrganometallics, <strong>33<\/strong>, 3840-3846 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(117)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4883916\" target=\"_blank\" rel=\"noopener noreferrer\">Ab Initio Reaction Pathways for Photodissociation and Isomerization of Nitromethane on Four Singlet Potential Energy Surfaces with Three Roaming Paths <\/a><br \/>\nM. Isegawa, F. Liu, S. Maeda, K. Morokuma<br \/>\nJ. Chem. Phys., <strong>140<\/strong>, 244310 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(116)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jz5003567\" target=\"_blank\" rel=\"noopener noreferrer\">Ultrafast Relaxation Dynamics in <i>trans<\/i>-1,3-Butadiene Studied by Time-Resolved Photoelectron Spectroscopy with High Harmonic Pulses <\/a><br \/>\nA. Makida, H. Igarashi, T. Fujiwara, T. Sekikawa, Y. Harabuchi, and T. Taketsugu<br \/>\nJ. Phys. Chem. Lett., <strong>5<\/strong>, 1760\u20131765 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(115)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ja500393g\" target=\"_blank\" rel=\"noopener noreferrer\">Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction &#8211; Theoretical suggestion and experimental proof <\/a><br \/>\nK. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, and T. Taketsugu<br \/>\nJ. Am. Chem. Soc. (Communication), <strong>136<\/strong>, 6542-6545 (2014). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(114)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/ange.201311104\" target=\"_blank\" rel=\"noopener noreferrer\">Catalytic Transfer Hydrogenation by Trivalent Phosphorus Compound: Phosphorus-Ligand Cooperation Pathway or PIII\/PV Redox Pathway? <\/a><br \/>\nG. Zeng, S. Maeda, T. Taketsugu, and S. Sakaki<br \/>\nAngew. Chem. Int. Ed., <strong>53<\/strong>, 4633-4637 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(113)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1246\/cl.140024\" target=\"_blank\" rel=\"noopener noreferrer\">Exploration of Isomers of Benzene by GRRM\/SCC-DFTB <\/a><br \/>\nH. Tokoyama, H. Yamakado, S. Maeda, and K. Ohno<br \/>\nChem. Lett., <strong>43<\/strong>, 702-704 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(112)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C3SC53293C\" target=\"_blank\" rel=\"noopener noreferrer\">Predicting pathways for terpene formation from first principles \u2013 routes to known and new sesquiterpenes <\/a><br \/>\nM. Isegawa, S. Maeda, D. J. Tantillo, and K. Morokuma<br \/>\nChem. Sci., <strong>5<\/strong>, 1555-1560 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(111)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ct500068b\" target=\"_blank\" rel=\"noopener noreferrer\">Application of automated reaction path search methods to a systematic search of single-bond activation pathways catalyzed by small metal clusters: A case study on H-H activation by gold <\/a><br \/>\nM. Gao, A. Lyalin, S. Maeda, and T. Taketsugu<br \/>\nJ. Chem. Theory Comput., <strong>10<\/strong>, 1623-1630 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(110)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/om401230r\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical Study on the Ligand Exchange Reactions of Hypervalent Antimony and Tellurium Compounds<\/a><br \/>\nM. Kobayashi and K.-y. Akiba<br \/>\nOrganometallics, <strong>33<\/strong>, 1218-1226 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(109)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4866796\" target=\"_blank\" rel=\"noopener noreferrer\">Gradient of Molecular Hartree-Fock-Bogoliubov Energy with a Linear Combination of Atomic Orbital Quasiparticle Wave Functions<\/a><br \/>\nM. Kobayashi<br \/>\nJ. Chem. Phys., <strong>140<\/strong>, 084115 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(108)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1007\/s11244-014-0267-7\" target=\"_blank\" rel=\"noopener noreferrer\">Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN <\/a><br \/>\nA. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu<br \/>\nTopics in Catalysis (the special issue devoted to ISHHC-16), <strong>57<\/strong>,&nbsp;1032-1041 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(107)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp411880z\" target=\"_blank\" rel=\"noopener noreferrer\">Ab Initio Studies on the Photophysics of Uric Acid and its Monohydrates: Role of the Water Molecule <\/a><br \/>\nS. Yamazaki, S. Urashima, H. Saigusa, and T. Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>118<\/strong>, 1132-1141 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(106)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp411298p\" target=\"_blank\" rel=\"noopener noreferrer\">Vibrational Shifts of HXeCl in Matrix Environments<\/a><br \/>\nK. Niimi, A. Nakayama, Y. Ono, and T. Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>118<\/strong>, 380-387 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(105)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1246\/cl.130940\" target=\"_blank\" rel=\"noopener noreferrer\">Direct Pathway for Water Gas Shift Reaction in Gas Phase<\/a><br \/>\nY. Harabuchi, S. Maeda, T. Taketsugu, and K. Ohno<br \/>\nChem. Lett., <strong>43<\/strong>, 193-195 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(104)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.23481\" target=\"_blank\" rel=\"noopener noreferrer\">Exploring Transition State Structures for Intramolecular Pathways by the Artificial Force Induced Reaction (AFIR) Method <\/a><br \/>\nS. Maeda, T. Taketsugu, and K. Morokuma<br \/>\nJ. Comput. Chem., <strong>35<\/strong>, 166-173 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(103)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/asia.201301065\" target=\"_blank\" rel=\"noopener noreferrer\">Multiple Reaction Pathways Operating in the Mechanism of Vinylogous Mannich-type Reaction Activated by a Water Molecule <\/a><br \/>\nR. Uematsu, S. Maeda, and T. Taketsugu<br \/>\nChem. Asian J., <strong>9<\/strong>, 305-312 (2014).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2013\" name=\"pb2013\"><\/a><br \/>\n<h2>2013<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"30pt\">(102)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4833563\" target=\"_blank\" rel=\"noopener noreferrer\">Solvent Effects on the Ultrafast Nonradiative Deactivation Mechanisms of Thymine in Aqueous Solution: Excited-State QM\/MM Molecular Dynamics Simulations <\/a><br \/>\nA. Nakayama, G. Arai, S. Yamazaki, and T. Taketsugu<br \/>\nJ. Chem. Phys., <strong>139<\/strong>, 214304 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(101)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp406751n\" target=\"_blank\" rel=\"noopener noreferrer\">Functionalization of Monolayer h-BN by a Metal Support for the Oxygen Reduction Reaction<\/a><br \/>\nA. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu<br \/>\nJ. Phys. Chem. C., <strong>117<\/strong>, 21359-21370 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(100)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/anie.201305784\" target=\"_blank\" rel=\"noopener noreferrer\">Development of a New Class of Azo-based Fluorescence Probes to Detect Different Levels of Hypoxia<\/a><br \/>\nW. Piao, S. Tsuda, Y. Tanaka, S. Maeda, F. Liu, S. Takahashi, Y. Kushida, T. Komatsu, T. Ueno, T. Terai, T. Nakazawa, M. Uchiyama, K. Morokuma, T. Nagano, and K. Hanaoka<br \/>\nAngew. Chem. Int. Ed., <strong>52<\/strong>, 13028-13032 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(99)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ct400512u\" target=\"_blank\" rel=\"noopener noreferrer\">Automated search for minimum energy conical intersection geometries between the lowest two singlet states S<sub>0<\/sub>\/S<sub>1<\/sub>-MECIs by the spin-flip TDDFT method<\/a><br \/>\nY. Harabuchi, S. Maeda, T. Taketsugu, N. Minezawa, and K. Morokuma<br \/>\nJ. Chem. Theory Comput., <strong>9<\/strong>, 4116-4123 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(98)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C3CP51617B\" target=\"_blank\" rel=\"noopener noreferrer\">Photophysics of Cytosine Tautomers: New Insights into the Nonradiative Decay Mechanisms from MS-CASPT2 Potential Energy Calculations and Excited-state Molecular Dynamics Simulations<\/a><br \/>\nA. Nakayama, Y. Harabuchi, S. Yamazaki, and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <strong>15<\/strong>, 12322-12339 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(97)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp4042952\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical Study on the Photodissociation of Methylamine Involving S<sub>1<\/sub>, T<sub>1<\/sub>, and S<sub>0<\/sub> States<\/a><br \/>\nH.-Y. Xiao, S. Maeda, and K. Morokuma<br \/>\nJ. Phys. Chem. A, <strong>117<\/strong>, 5757-5764 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(96)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ct4002637\" target=\"_blank\" rel=\"noopener noreferrer\">Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method &#8211; Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction<\/a><br \/>\nM. Hatanaka, S. Maeda, and K. Morokuma<br \/>\nJ. Chem. Theory Comput., <strong>9<\/strong>, 2882-2886 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(95)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1524\/zpch.2013.0401\" target=\"_blank\" rel=\"noopener noreferrer\">Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paterno-Buchi Reaction<\/a><br \/>\nS. Maeda, T. Taketsugu, and K. Morokuma<br \/>\nZ. Phys. Chem., <strong>227<\/strong>, 1421-1433 (2013) (Milestones in Physical Chemistry: The Potential Energy Surface, from Eyring and Polanyi to the present day).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(94)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1140\/epjd\/e2013-30523-x\" target=\"_blank\" rel=\"noopener noreferrer\">Absorption spectra of Na atoms in dense He<\/a><br \/>\nN. F. Allard, A. Nakayama, F. Spiegelman, J. F. Kielkopf, and F. Stienkemeier<br \/>\nEuro. Phys. J. D, <strong>67<\/strong>, 52 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(93)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1007\/s00214-013-1363-7\" target=\"_blank\" rel=\"noopener noreferrer\">Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms<\/a><br \/>\nT. Noro, M. Sekiya, and T. Koga<br \/>\nTheor. Chem. Acc., <strong>132<\/strong>, 1363 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(92)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ja4025116\" target=\"_blank\" rel=\"noopener noreferrer\">Nonprecious-metal-assisted Photochemical Hydrogen Production from ortho-Phenylenediamine<\/a><br \/>\nT. Matsumoto, H.-C. Chang, M. Wakizaka, S. Ueno, A. Kobayashi, A. Nakayama, T. Taketsugu, and M. Kato<br \/>\nJ. Am. Chem. Soc., <strong>135<\/strong>, 8646-8654 (2013). (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(91)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp312719a\" target=\"_blank\" rel=\"noopener noreferrer\">CASPT2 Study of Photodissociation Pathways of Ketene<\/a><br \/>\nH.-Y. Xiao, S. Maeda, and K. Morokuma<br \/>\nJ. Phys. Chem. A., <strong>117<\/strong>, 7001-7008 (2013). (JM Bowman Festschrift special issue)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(90)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1103\/PhysRevLett.110.105001\" target=\"_blank\" rel=\"noopener noreferrer\">Deuterium Uptake in Magnetic-fusion Devices with Lithium-conditioned Carbon Walls<\/a><br \/>\nP. S. Krstic, J. P. Allain, C. N. Taylor, J. Dadras, S. Maeda, K. Morokuma, J. Jakowski, A. Allouche, and C. H. Skinner<br \/>\nPhys. Rev. Lett., <strong>110<\/strong>, 105001 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(89)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4790611\" target=\"_blank\" rel=\"noopener noreferrer\">A multireference perturbation study of the NN stretching frequency of trans-azobenzene in n<span style=\"font-family: Symbol;\">p<\/span>* excitation and an implication for the photoisomerization mechanism<\/a><br \/>\nY. Harabuchi, M. Ishii, A. Nakayama, T. Noro, and T. Taketsugu<br \/>\nJ. Chem. Phys., <strong>138<\/strong>, 064305 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(88)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C3CP44063J\" target=\"_blank\" rel=\"noopener noreferrer\">Systematic Exploration of the Mechanism of Chemical Reactions: Global Reaction Route Mapping (GRRM) Strategy by the ADDF and AFIR Methods<\/a><br \/>\nS. Maeda, K. Ohno, and K. Morokuma<br \/>\nPhys. Chem. Chem. Phys. (perspective), <strong>15<\/strong>, 3683-3701 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(87)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ct3009792\" target=\"_blank\" rel=\"noopener noreferrer\">Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO<sub>3<\/sub> from the D<sub>0<\/sub> and D<sub>1<\/sub> Potential Energy Surfaces<\/a><br \/>\nB. Fu, J. M Bowman, H. Xiao, S. Maeda, and K. Morokuma<br \/>\nJ. Chem. Theory Comput., <strong>9<\/strong>, 893-900 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(86)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4774216\" target=\"_blank\" rel=\"noopener noreferrer\">CO oxidation on h-BN supported Au atom<\/a><br \/>\nM. Gao, A. Lyalin, and T. Taketsugu<br \/>\nJ. Chem. Phys., <strong>138<\/strong>, 034701 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(85)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C2CP42907A\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical Prediction for Hexagonal BN Based Nanomaterials as Electrocatalyst for Oxygen Reduction Reaction<\/a><br \/>\nA. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <strong>15<\/strong>, 2809 &#8211; 2820 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(84)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1155\/2013\/486318\" target=\"_blank\" rel=\"noopener noreferrer\">Crystal Structure of Ruthenium Phthalocyanine with Di-Axial Monoatomic Ligand: Bis(triphenylphosphine)iminium Dichloro(phthalocyaninato(2-)) ruthenium(III)<\/a><br \/>\nD. E. Yu, A. Kikuchi, T. Taketsugu, and T. Inabe<br \/>\nJ. Chem., <strong>2013<\/strong>, 486318 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(83)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/qua.24066\" target=\"_blank\" rel=\"noopener noreferrer\">Oxygen Activation and Dissociation on h-BN Supported Au Atoms<\/a><br \/>\nM. Gao, A. Lyalin, and T. Taketsugu<br \/>\nInt. J. Quantum Chem. (ISTCP VII special issue), <strong>113<\/strong>, 443-452 (2013).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2012\" name=\"pb2012\"><\/a><br \/>\n<h2>2012<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"30pt\">(82)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1007\/s00214-012-1247-2\" target=\"_blank\" rel=\"noopener noreferrer\">Relativistic segmented contraction basis sets with core-valence correlation effects for atoms La-57 through Lu-71: Sapporo-DK-nZP sets (n = D, T, Q)<\/a><br \/>\nM. Sekiya, T. Noro, T. Koga, and T. Shimazaki<br \/>\nTheo. Chem. Acc., <strong>131<\/strong>, 1247 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(81)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp308535h\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical study on water-mediated excited-state multiple proton transfer in 7-azaindole: Significance of hydrogen bond rearrangement<\/a><br \/>\nX.-f. Yu, S. Yamazaki, and T. Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>116<\/strong>, 10566-10573 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(80)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.comptc.2012.09.024\" target=\"_blank\" rel=\"noopener noreferrer\">Trifurcation of the Reaction Pathway<\/a><br \/>\nY. Harabuchi, A. Nakayama, and T. Taketsugu<br \/>\nComp. Theo. Chem., <strong>1000<\/strong>, 70-74 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(79)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ct300633e\" target=\"_blank\" rel=\"noopener noreferrer\">Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction in Combination with ONIOM and Microiteration<\/a><br \/>\nS. Maeda, E. Abe, M. Hatanaka, T. Taketsugu, and K. Morokuma<br \/>\nJ. Chem. Theory Comput. (Berny Schlegel Festschrif), <strong>8<\/strong>, 5058-5063 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(78)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ct3004035\" target=\"_blank\" rel=\"noopener noreferrer\">Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO<sub>3<\/sub><\/a><br \/>\nH. Xiao, S. Maeda, and K. Morokuma<br \/>\nJ. Chem. Theory Comput., <strong>8<\/strong>, 2600-2605 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(77)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jz300728q\" target=\"_blank\" rel=\"noopener noreferrer\">Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited State Roaming<\/a><br \/>\nS. Maeda, T. Taketsugu, and K. Morokuma<br \/>\nJ. Phys. Chem. Lett., <strong>3<\/strong>, 1900-1907 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(76)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2012.05.019\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio prediction of vibrational states of the HeCuF helium-containing complex<\/a><br \/>\nT. Tanaka, T. Takayanagi, T. Taketsugu, and Y. Ono<br \/>\nChem. Phys. Lett., <strong>539-540<\/strong>, 15-18 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(75)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C2CP23867E\" target=\"_blank\" rel=\"noopener noreferrer\">Photoreaction channels of the guanine-cytosine base pair explored by long-range corrected TDDFT calculations<\/a><br \/>\nS. Yamazaki and T. Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <strong>14<\/strong>, 8866-8877 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(74)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp300684v\" target=\"_blank\" rel=\"noopener noreferrer\">Catalytic Activity of Au and Au<sub>2<\/sub> on h-BN Surface: Adsorption and Activation of O<sub>2<\/sub><\/a><br \/>\nM. Gao, A. Lyalin, and T. Taketsugu<br \/>\nJ. Phys. Chem. C, <strong>116<\/strong>, 9054-9062 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(73)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.23000\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical Study of the Excited-State Double Proton Transfer in the (3-Methyl-7-Azaindole)-(7-Azaindole) Heterodimer<\/a><br \/>\nX.-f. Yu, S. Yamazaki, and T. Taketsugu<br \/>\nJ. Comput. Chem., <strong>33<\/strong>, 1701-1708 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(72)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1007\/s00214-012-1124-z\" target=\"_blank\" rel=\"noopener noreferrer\">Segmented contracted basis sets for atom H through Xe: Sapporo-(DK)-nZP (n=D,T,Q)<\/a><br \/>\nT. Noro, M. Sekiya, and T. Koga<br \/>\nTheo. Chem. Acc., <strong>131<\/strong>, 1124 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(71)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C2CP23959K\" target=\"_blank\" rel=\"noopener noreferrer\">Femtosecond Fluorescence Study of the Reaction Pathways and Nature of the Reactive S<sub>1<\/sub> State of Cis-Stilbene<\/a><br \/>\nT. Nakamura, S. Takeuchi, T. Taketsugu, and T. Tahara<br \/>\nPhys. Chem. Chem. Phys., <strong>14<\/strong>, 6218-6225 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(70)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1126\/science.1216911\" target=\"_blank\" rel=\"noopener noreferrer\">No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO<sub>3<\/sub> \u2192 NO + O<sub>2<\/sub><\/a><br \/>\nM. P. Grubb, M. L. Warter, H. Xiao, S. Maeda, K. Morokuma, and S. W. North<br \/>\nScience, <strong>335<\/strong>, 1075-1078 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(69)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.fusengdes.2011.07.009\" target=\"_blank\" rel=\"noopener noreferrer\">Dynamics of Deuterium Retention and Sputtering of Li-C-O Surfaces<\/a><br \/>\nP. S. Krstic, J. P. Allain, A. Allouche, J. Jakowski, J. Dadras, C. N. Taylor, Z. Yang, K. Morokuma, and S. Maeda<br \/>\nFusion Eng. Des., <strong>87<\/strong>, 1732-1736 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(68)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ct200829p\" target=\"_blank\" rel=\"noopener noreferrer\">Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)<sub>3<\/sub>-Catalyzed Hydroformylation<\/a><br \/>\nS. Maeda and K. Morokuma<br \/>\nJ. Chem. Theory Comput., <strong>8<\/strong>, 380-385 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(67)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/c1cp22953bq\" target=\"_blank\" rel=\"noopener noreferrer\">Experimental and Theoretical Investigations of Isomerization Reactions of Ionized Acetone and Its Dimer<\/a><br \/>\nY. Matsuda, K. Hoki, S. Maeda, K.-i. Hanaue, K. Ohta, K. Morokuma, N. Mikami, and A. Fujii<br \/>\nPhys. Chem. Chem. Phys., <strong>14<\/strong>, 712-719 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(66)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1155\/2012\/268124\" target=\"_blank\" rel=\"noopener noreferrer\">Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds<\/a><br \/>\nS. Maeda, K. Ohno, and K. Morokuma<br \/>\nAdv. Phys. Chem. (special issue on &#8220;Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy&#8221;), <strong>2012<\/strong>, 268124 (13 pages) (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(65)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.3680562\" target=\"_blank\" rel=\"noopener noreferrer\">Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices<\/a><br \/>\nA. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu<br \/>\nJ. Chem. Phys., <strong>136<\/strong>, 054506 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(64)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp206546g\" target=\"_blank\" rel=\"noopener noreferrer\">Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil: A Comparative Ab Initio Study<\/a><br \/>\nS. Yamazaki and T. Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>116<\/strong>, 491-503 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(63)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.21943\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules<\/a><br \/>\nY. Ootani and T. Taketsugu<br \/>\nJ. Comput. Chem., <strong>33<\/strong>, 60-65 (2012).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2011\" name=\"pb2011\"><\/a><br \/>\n<h2>2011<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"30pt\">(62)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.3390\/catal1010018\" target=\"_blank\" rel=\"noopener noreferrer\">Role of the support effects on the catalytic activity of gold clusters: A density functional theory study<\/a><br \/>\nM. Gao, A. Lyalin, and T. Taketsugu<br \/>\nCatalysts (special issue on Gold Catalysts), <strong>1<\/strong>, 18-39 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(61)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp203415m\" target=\"_blank\" rel=\"noopener noreferrer\">Ultrafast Nonradiative Decay of Electronically Excited States of Malachite Green: ab initio Calculations<\/a><br \/>\nA. Nakayama and T. Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>115<\/strong>, 8808-8815 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(60)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1007\/s00214-011-0977-x\" target=\"_blank\" rel=\"noopener noreferrer\">A Significant Role of the Totally Symmetric Valley-Ridge Inflection Point in the Bifurcating Reaction Pathway<\/a><br \/>\nY. Harabuchi and T. Taketsugu<br \/>\nTheo. Chem. Acc. (Prof. Nagase issue), <strong>130<\/strong>, 305-315 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(59)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/C0CP01901A\" target=\"_blank\" rel=\"noopener noreferrer\">Molecular mechanisms of the photostability of indigo<\/a><br \/>\nS. Yamazaki, A. L. Sobolewski, and W. Domcke<br \/>\nPhys. Chem. Chem. Phys., <strong>13<\/strong>, 1618-1628 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(58)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/ct200022a\" target=\"_blank\" rel=\"noopener noreferrer\">Concerted or Stepwise Mechanism? CASPT2 and LC-TDDFT Study of the Excited-State Double Proton Transfer in the 7-Azaindole Dimer<\/a><br \/>\nX.-f. Yu, S. Yamazaki, and T. Taketsugu<br \/>\nJ. Chem. Theory Comput., <strong>7<\/strong>, 1006-1015 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(57)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp110628k\" target=\"_blank\" rel=\"noopener noreferrer\">Thermal Decomposition of 2-Butanol as a Potential Nonfossil Fuel: A Computational Study<\/a><br \/>\nA. M. El-Nahas, A. H. Mangood, H. Takeuchi, and T. Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>115<\/strong>, 2837-2846 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(56)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp1105778\" target=\"_blank\" rel=\"noopener noreferrer\">Ab Initio Molecular Dynamics Study of the H<sub>2<\/sub> Formation Inside POSS Compounds<\/a><br \/>\nT. Kudo, T. Taketsugu and M. S. Gordon<br \/>\nJ. Phys. Chem. A, <strong>115<\/strong>, 2679-2691 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(55)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/c1fd00013f\" target=\"_blank\" rel=\"noopener noreferrer\">A computational investigation of H<sub>2<\/sub> adsorption and dissociation on Au nanoparticles supported on TiO<sub>2<\/sub> surface<\/a><br \/>\nA. Lyalin and T. Taketsugu<br \/>\nFaraday Discussions, <strong>152<\/strong>, 185-201 (2011).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2010\" name=\"pb2010\"><\/a><br \/>\n<h2>2010<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"30pt\">(54)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.jphotochem.2010.07.009\" target=\"_blank\" rel=\"noopener noreferrer\">Photolysis mechanism of a squarylium dye<\/a><br \/>\nK. Katayama, T. Shoji, K. Naito, T. Eitoku, and A. Nakayama<br \/>\nJ. Photochem. Photobiol. A, <strong>214<\/strong>, 264-268 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(53)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1246\/bcsj.20100166\" target=\"_blank\" rel=\"noopener noreferrer\">Atomic Radii for Depicting Atoms in a Molecule II: The Effective Atomic Radius and van der Waals Radius from H-1 to Xe-54<\/a><br \/>\nH. Tatewaki, Y. Hatano, T. Naka, T. Noro, and S. Yamamoto<br \/>\nBull. Chem. Soc. Jpn., <strong>83<\/strong>, 1203-1210 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(52)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1246\/bcsj.20100060\" target=\"_blank\" rel=\"noopener noreferrer\">Atomic Radii for Depicting Atoms in a Molecule: Cu in Inert Gas Matrix<\/a><br \/>\nT. Naka, Y. Hatano, S. Yamamoto, T. Noro, and H. Tatewaki<br \/>\nBull. Chem. Soc. Jpn., <strong>83<\/strong>, 782-787 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(51)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jz100503j\" target=\"_blank\" rel=\"noopener noreferrer\">Reactant Promoted Oxygen Dissociation on Gold Clusters<\/a><br \/>\nA. Lyalin and T. Taketsugu<br \/>\nJ. Phys. Chem. Lett., <strong>1<\/strong>, 1752-1757 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(50)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.21341\" target=\"_blank\" rel=\"noopener noreferrer\">Relativistic Correlating Basis Sets for La-57 and Ac-89<\/a><br \/>\nM. Sekiya, T. Noro, T. Koga, and S. L. Saito<br \/>\nJ. Comput. Chem., <strong>31<\/strong>, 497-499 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(49)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1103\/PhysRevB.81.195401\" target=\"_blank\" rel=\"noopener noreferrer\">Formation of the Pd atomic chain in hydrogen atmosphere<\/a><br \/>\nM. Kiguchi, K. Hashimoto, Y. Ono, T. Taketsugu, and K. Murakoshi<br \/>\nPhys. Rev. B, <strong>81<\/strong>, 195401 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(48)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/978-0-470-66677-7\" target=\"_blank\" rel=\"noopener noreferrer\">QM\/MM Study of Excited State Solvation Dynamics of Biomolecules<\/a><br \/>\nT. Taketsugu, D. Kina, A. Nakayama, T. Noro, and M. S. Gordon<br \/>\nin &#8220;Hydrogen Bonding and Transfer in the Excited State,&#8221;<br \/>\nedited by K.-L. Han and G.-J. Zhao (Wiley, 2010) pp 579-588.<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(47)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp907861c\" target=\"_blank\" rel=\"noopener noreferrer\">Ab Initio Study of Xe Adsorption on Graphene<\/a><br \/>\nL. Sheng, Y. Ono, and T. Taketsugu<br \/>\nJ. Phys. Chem. C, <strong>114<\/strong>, 3544-3548 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(46)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp909505y\" target=\"_blank\" rel=\"noopener noreferrer\">Adsorption of Ethylene on Neutral, Anionic and Cationic Gold Clusters<\/a><br \/>\nA. Lyalin and T. Taketsugu<br \/>\nJ. Phys. Chem. C, <strong>114<\/strong>, 2484-2493 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(45)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2009.11.023\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical study of Ar-MCO (M = Pd, Pt)<\/a><br \/>\nY. Taketsugu, T. Noro, and T. Taketsugu<br \/>\nChem. Phys. Lett., <strong>484<\/strong>, 139-143 (2010).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2009\" name=\"pb2009\"><\/a><br \/>\n<h2>2009<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"30pt\">(44)<\/td>\n<td><a href=\"https:\/\/doi.org\/10.1063\/1.3263918\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the n<span style=\"font-family: Symbol;\">p<\/span>* state<\/a><br \/>\nY. Ootani, K. Satoh, A. Nakayama, T. Noro, and T. Taketsugu<br \/>\nJ. Chem. Phys., <strong>131<\/strong>, 194306 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(43)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2009.09.044\" target=\"_blank\" rel=\"noopener noreferrer\">Relativistic contracted Gaussian-type basis functions for atoms K through Xe<\/a><br \/>\nT. Noro, M. Sekiya, T. Koga, S. L. Saito<br \/>\nChem. Phys. Lett., <strong>481<\/strong>, 229-233 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(42)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2009.06.019\" target=\"_blank\" rel=\"noopener noreferrer\">Revised model core potentials for third-row transition-metal atoms from Lu to Hg<\/a><br \/>\nH. Mori, K. Ueno-Noto, Y. Osanai, T. Noro, T. Fujiwara, M. Klowbukowski, and E. Miyoshi<br \/>\nChem. Phys. Lett., <strong>476<\/strong>, 317-322 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(41)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1246\/cl.2009.976\" target=\"_blank\" rel=\"noopener noreferrer\">Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface<\/a><br \/>\nA. Nakayama, T. Taketsugu, and M. Shiga<br \/>\nChem. Lett., <strong>38<\/strong>, 976-977 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(40)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp903423j\" target=\"_blank\" rel=\"noopener noreferrer\">Cooperative adsorption of O<sub>2<\/sub> and C<sub>2<\/sub>H<sub>4<\/sub> on small gold clusters<\/a><br \/>\nA. Lyalin and T. Taketsugu<br \/>\nJ. Phys. Chem. C (Letter), <strong>113<\/strong>, 12930-12934 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(39)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.3151682\" target=\"_blank\" rel=\"noopener noreferrer\">Nonequilibrium Green&#8217;s Function Study on the Electronic Structure and Transportation Behavior of the Conjugated Molecular Junction: Terminal Connections and Intramolecular Connections<\/a><br \/>\nH. Liu, W. Ni, J. Zhao, N. Wang, Y. Guo, T. Taketsugu, M. Kiguchi, and K. Murakoshi<br \/>\nJ. Chem. Phys., <strong>130<\/strong>, 244501 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(38)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/qua.22157\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio QM\/MM excited-state molecular dynamics study of coumarin 151 in water solution<\/a><br \/>\nD. Kina, P. Arora, A. Nakayama, T. Noro, M. S. Gordon, and T. Taketsugu<br \/>\nInt. J. Quantum Chem. (Prof Hirao issue), <strong>109<\/strong>, 2308-2318 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(37)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.3055910\" target=\"_blank\" rel=\"noopener noreferrer\">Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface<\/a><br \/>\nA. Nakayama, N. Seki, and T. Taketsugu<br \/>\nJ. Chem. Phys., <strong>130<\/strong>, 024107 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(36)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1039\/b814609h\" target=\"_blank\" rel=\"noopener noreferrer\">Variable magnetotransport properties in the TPP[Fe(Pc)L<sub>2<\/sub>]<sub>2<\/sub> system (TPP = tetraphenylphosphonium, Pc = phthalocyaninato, L = CN, Cl, and Br)<\/a><br \/>\nD. E. C. Yu, M. Matsuda, H. Tajima, A. Kikuchi, T. Taketsugu, N. Hanasaki, T. Naito, and T. Inabe<br \/>\nJ. Materials Chem., <strong>19<\/strong>, 718-723 (2009).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2008\" name=\"pb2008\"><\/a><br \/>\n<h2>2008<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"30pt\">(35)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1126\/science.1160902\" target=\"_blank\" rel=\"noopener noreferrer\">Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization<\/a><br \/>\nS. Takeuchi, S. Ruhman, T. Tsuneda, M. Chiba, T. Taketsugu, and T. Tahara<br \/>\nScience, <strong>322<\/strong>, 1073-1077 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(34)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1007\/s00214-008-0476-x\" target=\"_blank\" rel=\"noopener noreferrer\">Core-valence correlating basis sets for alkali and alkaline earth metal atoms<\/a><br \/>\nT. Noro, M. Sekiya, and T. Koga<br \/>\nTheor. Chem. Acc., <strong>121<\/strong>, 289-295 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(33)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.chemphys.2008.09.001\" target=\"_blank\" rel=\"noopener noreferrer\">Path-integral molecular dynamics simulations of BeO embedded in helium clusters: Formation of the stable HeBeO complex<\/a><br \/>\nH. Motegi, A. Kakizaki, T. Takayanagi, Y. Taketsugu, T. Taketsugu, and M. Shiga<br \/>\nChem. Phys., <strong>354<\/strong>, 38-43 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(32)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp804368p\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio QM\/MM molecular dynamics study on the excited state hydrogen transfer of 7-azaindole in water solution<\/a><br \/>\nD. Kina, A. Nakayama, T. Noro, T. Taketsugu, and M. S. Gordon<br \/>\nJ. Phys. Chem. A, <strong>112<\/strong>, 9675-9683 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(31)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2008.07.091\" target=\"_blank\" rel=\"noopener noreferrer\">Revised model core potentials for second-row transition metal atoms from Y to Cd<\/a><br \/>\nY. Osanai, E. Soejima, T. Noro, H. Mori, M. S. Mon, M. Klowbukowski, and E. Miyoshi<br \/>\nChem. Phys. Lett., <strong>463<\/strong>, 230-234 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(30)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.2911925\" target=\"_blank\" rel=\"noopener noreferrer\">Complex-time velocity autocorrelation functions for Lennard-Jones fluids with quantum pair-product propagators<\/a><br \/>\nJ. Kegerreis, A. Nakayama, and N. Makri<br \/>\nJ. Chem. Phys., <strong>128<\/strong>, 184509 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(29)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2008.01.051\" target=\"_blank\" rel=\"noopener noreferrer\">Accurate ab initio electronic structure calculations of the stable helium complex: HeBeO<\/a><br \/>\nT. Takayanagi, H. Motegi, Y. Taketsugu, and T. Taketsugu<br \/>\nChem. Phys. Lett., <strong>454<\/strong>, 1-6 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(28)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2007.12.019\" target=\"_blank\" rel=\"noopener noreferrer\">Revised model core potentials for first-row transition-metal atoms from Sc to Zn<\/a><br \/>\nY. Osanai, M. S. Mon, T. Noro, H. Mori, H. Nakashima, M. Klowbukowski, and E. Miyoshi<br \/>\nChem. Phys. Lett., <strong>452<\/strong>, 210-214 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(27)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1021\/jp710792c\" target=\"_blank\" rel=\"noopener noreferrer\">Identification of the Matrix Shift: A Fingerprint for Neutral Neon Complex?<\/a><br \/>\nY. Taketsugu, T. Noro, and T. Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>112<\/strong>, 1018-1023 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(26)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2007.11.091\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio path integral ring polymer molecular dynamics: Vibrational spectra of molecules<\/a><br \/>\nM. Shiga and A. Nakayama<br \/>\nChem. Phys. Lett., <strong>451<\/strong>, 175-181 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(25)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1007\/s00214-007-0314-6\" target=\"_blank\" rel=\"noopener noreferrer\">An ab initio molecular dynamics study on the dissociative recombination of HD<sub>2<\/sub>O<sup>+<\/sup> + e<sup>&#8211;<\/sup><\/a><br \/>\nM. Kayanuma, T. Taketsugu, and K. Ishii<br \/>\nTheor. Chem. Acc. (Festschrift for Mark Gordon&#8217;s 65th birthday), <strong>120<\/strong>, 191-198 (2008).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2007\" name=\"pb2007\"><\/a><br \/>\n<h2>2007<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"30pt\">(24)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.2794035\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio study of KN<\/a><br \/>\nK. Ishii, T. Taketsugu, and K. Yamashita<br \/>\nJ. Chem. Phys., <strong>127<\/strong>, 194307 (2007).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(23)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2007.08.036\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical study of the simplest Xe-containing molecule: HXeH<\/a><br \/>\nT. Takayanagi, T. Asakura, K. Takahashi, Y. Taketsugu, T. Taketsugu, and T. Noro<br \/>\nChem. Phys. Lett., <strong>446<\/strong>, 14-19 (2007).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(22)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.2710256\" target=\"_blank\" rel=\"noopener noreferrer\">Fermi resonance in CO<sub>2<\/sub>: a combined electronic coupled-cluster and vibrational configuration-interaction prediction<\/a><br \/>\nV. Rodriguez-Garcia, S. Hirata, K. Yagi, K. Hirao, T. Taketsugu, I. Schweigert, and M. Tasumi<br \/>\nJ. Chem. Phys., <strong>126<\/strong>, 124303 (2007).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(21)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.20537\" target=\"_blank\" rel=\"noopener noreferrer\">Relativistic correlating basis sets for actinide atoms from <sub>90<\/sub>Th to <sub>103<\/sub>Lr<\/a><br \/>\nT. Noro, M. Sekiya, Y. Osanai, T. Koga, and H. Matsuyama<br \/>\nJ. Comput. Chem., <strong>28<\/strong>, 2511-2516 (2007).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2006\" name=\"pb2006\"><\/a><br \/>\n<h2>2006<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"30pt\">(20)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.2358356\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical prediction of noble gas compounds: Ng-Pd-Ng and Ng-Pt-Ng<\/a><br \/>\n<span style=\"line-height: 19px;\">Yuriko Taketsugu, Tetsuya Taketsugu, and Takeshi Noro<br \/>\n<\/span>J. Chem. Phys., <strong>125<\/strong>, 154308 (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(19)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.2209682\" target=\"_blank\" rel=\"noopener noreferrer\">Symmetrized correlation function for liquid para-hydrogen using complex-time pair-product propagators<\/a><br \/>\n<span style=\"line-height: 19px;\">A. Nakayama and N. Makri<br \/>\n<\/span>J. Chem. Phys., <strong>125<\/strong>, 024503 (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(18)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2006.04.101\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio prediction of the spectroscopic constants of NaN: Another potential candidate for a new Na-bearing interstellar molecule<\/a><br \/>\n<span style=\"line-height: 19px;\">K. Ishii, T. Taketsugu, and K. Yamashita<br \/>\n<\/span>Chem. Phys. Lett., <strong>427<\/strong>, 1-4 (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(17)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1080\/18811248.2006.9711110\" target=\"_blank\" rel=\"noopener noreferrer\">Early history of chemical exchange isotope enrichment and lessons we learn<\/a><br \/>\nT. Ishida and Y. Ono<br \/>\nJ. Nuclear Science and Technology, <strong>43<\/strong>, 391-399 (2006).<br \/>\n(Dedicated to Late Dr. William Spindel)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(16)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1080\/00268970500525754\" target=\"_blank\" rel=\"noopener noreferrer\">Long-time behaviour of quantized distributions in forward-backward semiclassical dynamics<\/a><br \/>\n<span style=\"line-height: 19px;\">J. Liu, A. Nakayama, and N. Makri<br \/>\n<\/span>Mol. Phys., <strong>104<\/strong>, 1267-1274 (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(15)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.20357\" target=\"_blank\" rel=\"noopener noreferrer\">Relativistic correlating basis sets for lanthanide atoms from Ce to Lu<\/a><br \/>\n<span style=\"line-height: 19px;\">M. Sekiya, T. Noro, E. Miyoshi, Y. Osanai, and T. Koga<br \/>\n<\/span>J. Comput. Chem., <strong>27<\/strong>, 463-470 (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(14)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.2162891\" target=\"_blank\" rel=\"noopener noreferrer\">Highly accurate potential energy and dipole moment surfaces for vibrational state calculations of methane<\/a><br \/>\n<span style=\"line-height: 19px;\">C. Oyanagi, K. Yagi, T. Taketsugu, and K. Hirao<br \/>\n<\/span>J. Chem. Phys., <strong>124<\/strong>, 064311 (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(13)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2005.11.034\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio surface hopping simulation on dissociative recombination of H<sub>3<\/sub>O<sup>+<\/sup><\/a><br \/>\n<span style=\"line-height: 19px;\">M. Kayanuma, T. Taketsugu, and K. Ishii<br \/>\n<\/span>Chem. Phys. Lett, <strong>418<\/strong>, 511-518 (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(12)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.cplett.2005.10.005\" target=\"_blank\" rel=\"noopener noreferrer\">Reduced-dimensionality and direct trajectory calculations for the C(<sup>3<\/sup>P<sub>J<\/sub>) + NH<sub>2<\/sub>(<sup>2<\/sup>B<sub>1<\/sub>) reaction<\/a><br \/>\n<span style=\"line-height: 19px;\">T. Takayanagi and T. Taketsugu<br \/>\n<\/span>Chem. Phys. Lett., <strong>417<\/strong>, 143-148 (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(11)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1086\/498343\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical elucidation of the unusually high [HNC]\/[HCN] abundance ratio in interstellar space: two-dimensional and two-state quantum wave packet dynamics study on the branching ratio of the dissociative recombination reaction HCNH<sup>+<\/sup> + e<sup>&#8211;<\/sup> \u2192 HNC\/HCN + H<\/a><br \/>\nK. Ishii, A. Tajima, T. Taketsugu, and K. Yamashita<br \/>\nAstrophys. J., <strong>636<\/strong>, 927-931 (2006).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"pb2005\" name=\"pb2005\"><\/a><br \/>\n<h2>2005<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"30pt\">(10)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1073\/pnas.0501127102\" target=\"_blank\" rel=\"noopener noreferrer\">Simulation of dynamical properties of normal and superfluid helium<\/a><br \/>\nA. Nakayama and N. Makri<br \/>\nProc. Natl. Acad. Sci. USA, <strong>102<\/strong>, 4230-4234 (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(9)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1016\/j.apsusc.2004.09.031\" target=\"_blank\" rel=\"noopener noreferrer\">Metastable-atom-stimulated desorption from dodecanethiolate self-assembled monolayeers<\/a><br \/>\nY. Yamauchi, T. Noro, M. Kurahashi, T. Suzuki, and X. Ju<br \/>\nApp. Surf. Sci., <strong>241<\/strong>, 141-145 (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(8)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.2130337\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical study of Pt-Ng and Ng-Pt-Ng (Ng = Ar, Kr, Xe)<\/a><br \/>\nY. Ono, T. Taketsugu, and T. Noro<br \/>\nJ. Chem. Phys., <strong>123<\/strong>, 204321 (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(7)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.1954768\" target=\"_blank\" rel=\"noopener noreferrer\">An ab initio study of tunneling splittings in the water trimer<\/a><br \/>\nM. Takahashi, Y. Watanabe, T. Taketsugu, and D. J. Wales<br \/>\nJ. Chem. Phys., <strong>123<\/strong>, 044302 (2005).<br \/>\nVirtual Journal of Biological Physics Research,<strong> <b>10<\/b><\/strong> (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(6)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1063\/1.1845392\" target=\"_blank\" rel=\"noopener noreferrer\">Compact and efficient basis sets of s- and p-block elements for model core potential method<\/a><br \/>\nE. Miyoshi, H. Mori, R. Hirayma, Y. Osanai, T. Noro, H. Honda, and M. Klobukowski<br \/>\nJ. Chem. Phys., <strong>122<\/strong>, 074104 (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(5)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1086\/499099\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio prediction of spectroscopic constants of CaN in the lowest <sup>2<\/sup><span style=\"font-family: Symbol;\">P<\/span>, <sup>4<\/sup><span style=\"font-family: Symbol;\">S<\/span><sup>&#8211;<\/sup>, <sup>2<\/sup><span style=\"font-family: Symbol;\">S<\/span><sup>&#8211;<\/sup>, and <sup>4<\/sup><span style=\"font-family: Symbol;\">P<\/span> electronic states: A potential candidate for the first calcium-bearing interstellar molecule<\/a><br \/>\nK. Ishii and T. Taketsugu<br \/>\nAstrophys. J., <strong>634<\/strong>, L201-L204 (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(4)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1086\/431424\" target=\"_blank\" rel=\"noopener noreferrer\">Ab initio prediction of spectroscopic constants of MgN in X<sup>4<\/sup><span style=\"font-family: Symbol;\">S<\/span><sup>&#8211;<\/sup> and a<sup>2<\/sup><span style=\"font-family: Symbol;\">P<\/span> electronic states: another potential candidate for a new Mg-bearing interstellar molecule<\/a><br \/>\nK. Ishii and T. Taketsugu<br \/>\nAstrophys. J., <strong>626<\/strong>, L33-L35 (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(3)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1002\/qua.20544\" target=\"_blank\" rel=\"noopener noreferrer\">A vibrational analysis of the 7-azaindole-water complex: anharmonicities using the quartic force field<\/a><br \/>\nT. Taketsugu, K. Yagi, and M. S. Gordon<br \/>\nInt. J. Quantum Chem., <strong>104<\/strong>, 758-772 (2005).<br \/>\n(Special issue: Modeling of Vibrational Spectroscopies)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(2)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1007\/s00706-005-0308-9\" target=\"_blank\" rel=\"noopener noreferrer\">Theoretical study of chemical binding of noble gas atom and transition metal complexes: Ng-NiCO, Ng-NiN<sub>2<\/sub>, Ng-CoCO (Ng = He-Xe)<\/a><br \/>\nY. Ono and T. Taketsugu<br \/>\nin &#8220;The Nature of the Chemical Bond Revisited&#8221; ed by W. Linert<br \/>\n(Monatsch. Chem. <strong>136<\/strong>, Springer Verlag Wien) pp1087-1106 (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"30pt\">(1)<\/td>\n<td><a href=\"http:\/\/dx.doi.org\/10.1142\/S0219633605001295\" target=\"_blank\" rel=\"noopener noreferrer\">Development of a three-dimensional ab initio potential energy surface for the He-Cl<sub>2<\/sub>(X) system and its application to solvation structures in the He<sub>n<\/sub>Cl<sub>2<\/sub> clusters<\/a><br \/>\nT. Takayanagi, M. Shiga, and T. Taketsugu<br \/>\nJ. Theo. &amp; Comp. Chem. (APCTCC issue), <strong>4<\/strong>, 197-207 (2005).<\/td>\n<\/tr>\n<\/tbody>\n<\/table><\/p>\n","protected":false},"excerpt":{"rendered":"<p>2026 2025 2024 2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005  [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":40,"comment_status":"open","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-32","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/pages\/32","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/comments?post=32"}],"version-history":[{"count":610,"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/pages\/32\/revisions"}],"predecessor-version":[{"id":4305,"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/pages\/32\/revisions\/4305"}],"wp:attachment":[{"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/media?parent=32"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}