

{"id":161,"date":"2014-03-07T20:22:30","date_gmt":"2014-03-07T11:22:30","guid":{"rendered":"http:\/\/barato.sci.hokudai.ac.jp\/~qc\/?page_id=161"},"modified":"2026-04-03T18:54:33","modified_gmt":"2026-04-03T09:54:33","slug":"tetsuya-taketsugu","status":"publish","type":"page","link":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/member\/tetsuya-taketsugu\/","title":{"rendered":"\u6b66\u6b21 \u5fb9\u4e5f"},"content":{"rendered":"<p>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"5\">\n<tbody>\n<tr>\n<td valign=\"bottom\">\u5317\u6d77\u9053\u5927\u5b66<br \/>\n\u5927\u5b66\u9662\u7406\u5b66\u7814\u7a76\u9662\u5316\u5b66\u90e8\u9580\u3000\u91cf\u5b50\u5316\u5b66\u7814\u7a76\u5ba4\u3000\u6559\u6388<br \/>\n\u5316\u5b66\u53cd\u5fdc\u5275\u6210\u7814\u7a76\u62e0\u70b9 (WPI-ICReDD)\u3000PI<br \/>\n\u3012060-0810 \u672d\u5e4c\u5e02\u5317\u533a\u531710\u6761\u897f8\u4e01\u76ee \u7406\u5b66\u90e87\u53f7\u9928<\/td>\n<td align=\"right\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone wp-image-3201\" src=\"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-content\/uploads\/2021\/09\/T.Taketsugu-503x670.jpg\" alt=\"\" width=\"171\" height=\"228\" srcset=\"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-content\/uploads\/2021\/09\/T.Taketsugu-503x670.jpg 503w, https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-content\/uploads\/2021\/09\/T.Taketsugu-540x720.jpg 540w, https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-content\/uploads\/2021\/09\/T.Taketsugu-340x453.jpg 340w, https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-content\/uploads\/2021\/09\/T.Taketsugu-223x297.jpg 223w, https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-content\/uploads\/2021\/09\/T.Taketsugu-116x154.jpg 116w, https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-content\/uploads\/2021\/09\/T.Taketsugu.jpg 681w\" sizes=\"auto, (max-width: 171px) 100vw, 171px\" \/><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h2><\/h2>\n<h2>\u30d7\u30ed\u30d5\u30a3\u30fc\u30eb<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"3\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"16%\">1989\u5e743\u6708<\/td>\n<td>\u6771\u4eac\u5927\u5b66 \u5de5\u5b66\u90e8\u5408\u6210\u5316\u5b66\u79d1 \u5352\u696d<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">1994\u5e743\u6708<\/td>\n<td>\u6771\u4eac\u5927\u5b66 \u5927\u5b66\u9662\u5de5\u5b66\u7cfb\u7814\u7a76\u79d1\u5de5\u696d\u5316\u5b66\u5c02\u653b\u535a\u58eb\u8ab2\u7a0b\u4fee\u4e86 \u535a\u58eb(\u5de5\u5b66)<br \/>\n\uff08\u6307\u5c0e\u6559\u5b98\uff1a\u5e73\u91ce\u6052\u592b \u6559\u6388\uff09<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">1994\u5e749\u6708<\/td>\n<td>Iowa State University, Postdoctoral Researcher (Prof. Mark S. Gordon)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">1995\u5e7411\u6708<\/td>\n<td>\u6771\u4eac\u5927\u5b66 \u5927\u5b66\u9662\u5de5\u5b66\u7cfb\u7814\u7a76\u79d1\u5fdc\u7528\u5316\u5b66\u5c02\u653b \u52a9\u624b\uff08\u5e73\u5c3e\u516c\u5f66 \u6559\u6388\uff09<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">1999\u5e744\u6708<\/td>\n<td>\u304a\u8336\u306e\u6c34\u5973\u5b50\u5927\u5b66 \u7406\u5b66\u90e8\u5316\u5b66\u79d1 \u52a9\u6559\u6388<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2000\u5e747\u6708<\/td>\n<td>University of Cambridge, \u6587\u79d1\u7701\u5728\u5916\u7814\u7a76 6\u30f6\u6708(Prof. David J. Wales)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2002\u5e744\u6708<\/td>\n<td>\u304a\u8336\u306e\u6c34\u5973\u5b50\u5927\u5b66 \u5927\u5b66\u9662\u4eba\u9593\u6587\u5316\u7814\u7a76\u79d1\u8907\u5408\u9818\u57df\u79d1\u5b66\u5c02\u653b \u52a9\u6559\u6388<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2005\u5e744\u6708<\/td>\n<td>\u5317\u6d77\u9053\u5927\u5b66 \u5927\u5b66\u9662\u7406\u5b66\u7814\u7a76\u79d1\u5316\u5b66\u5c02\u653b \u6559\u6388<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2006\u5e744\u6708<\/td>\n<td><b>\u5317\u6d77\u9053\u5927\u5b66 \u5927\u5b66\u9662\u7406\u5b66\u7814\u7a76\u9662\u5316\u5b66\u90e8\u9580 \u6559\u6388<\/b>\uff08\u6539\u7d44\u306b\u3088\u308a\uff09\u73fe\u5728\u306b\u81f3\u308b<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2009\u5e744\u6708<\/td>\n<td>\u81ea\u7136\u79d1\u5b66\u7814\u7a76\u6a5f\u69cb \u5206\u5b50\u79d1\u5b66\u7814\u7a76\u6240 \u7406\u8ad6\u30fb\u8a08\u7b97\u5206\u5b50\u79d1\u5b66\u90e8\u9580 \u5ba2\u54e1\u6559\u6388<br \/>\n\uff081\u5e74\u9593\uff09<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2012\u5e749\u6708<\/td>\n<td>\u4eac\u90fd\u5927\u5b66 \u89e6\u5a92\u30fb\u96fb\u6c60\u5143\u7d20\u6226\u7565\u7814\u7a76\u62e0\u70b9\u30e6\u30cb\u30c3\u30c8 \u62e0\u70b9\u6559\u6388\uff082022.3\u307e\u3067\uff09<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2015\u5e744\u6708<\/td>\n<td>NIMS \u30ca\u30ce\u6750\u6599\u79d1\u5b66\u74b0\u5883\u62e0\u70b9 GREEN\u30ea\u30fc\u30c0\u30fc\uff082019.3\u307e\u3067\uff09<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2018\u5e744\u6708<\/td>\n<td>\u5317\u6d77\u9053\u5927\u5b66 \u5927\u5b66\u9662\u7dcf\u5408\u5316\u5b66\u9662 \u5b66\u9662\u9577\uff082020.3\u307e\u3067\uff09<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2018\u5e7410\u6708<\/td>\n<td><b>\u5317\u6d77\u9053\u5927\u5b66 \u5316\u5b66\u53cd\u5fdc\u5275\u6210\u7814\u7a76\u62e0\u70b9 (WPI-ICReDD) \u4e3b\u4efb\u7814\u7a76\u8005\uff08PI\uff09<\/b><\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2023\u5e7410\u6708<\/td>\n<td>\u7406\u8ad6\u5316\u5b66\u4f1a \u4f1a\u9577\uff08\u7b2c3\u671f\uff09\uff082025.9\u307e\u3067\uff09<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h2><\/h2>\n<h2>\u53d7\u3000\u8cde<\/h2>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"3\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"16%\">2019\u5e743\u6708<\/td>\n<td>\u65e5\u672c\u5316\u5b66\u4f1a\u7b2c36\u56de\u5b66\u8853\u8cde\u300c\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u306b\u57fa\u3065\u304f\u96fb\u5b50\u52b1\u8d77\u72b6\u614b\u53cd\u5fdc\u7d20\u904e\u7a0b\u3068\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u306e\u89e3\u660e\u300d<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2021\u5e742\u6708<\/td>\n<td>\u4ee4\u548c2\u5e74\u5ea6\u3000\u5317\u6d77\u9053\u5927\u5b66\u6559\u80b2\u7814\u7a76\u7dcf\u9577\u8868\u5f70\uff08\u533a\u5206\uff1a\u7814\u7a76\uff09<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"16%\">2024\u5e749\u6708<\/td>\n<td>\u7b2c15\u56de\u5206\u5b50\u79d1\u5b66\u4f1a\u8cde\u300c\u53cd\u5fdc\u7d4c\u8def\u6982\u5ff5\u306b\u57fa\u3065\u304f\u5316\u5b66\u53cd\u5fdc\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u306e\u7406\u89e3\u306e\u6df1\u5316\u300d<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h2><\/h2>\n<h2>\u8ad6\u3000\u6587<\/h2>\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=\"#mb2021\">2021<\/a><\/li>\n \t<li><a href=\"#mb2020\">2020<\/a><\/li>\n \t<li><a href=\"#mb2019\">2019<\/a><\/li>\n \t<li><a href=\"#mb2018\">2018<\/a><\/li>\n \t<li><a href=\"#mb2017\">2017<\/a><\/li>\n \t<li><a href=\"#mb2016\">2016<\/a><\/li>\n \t<li><a href=\"#mb2015\">2015<\/a><\/li>\n \t<li><a href=\"#mb2014\">2014<\/a><\/li>\n \t<li><a href=\"#mb2013\">2013<\/a><\/li>\n \t<li><a href=\"#mb2012\">2012<\/a><\/li>\n \t<li><a href=\"#mb2011\">2011<\/a><\/li>\n \t<li><a href=\"#mb2010\">2010<\/a><\/li>\n \t<li><a href=\"#mb2009\">2009<\/a><\/li>\n \t<li><a href=\"#mb2008\">2008<\/a><\/li>\n \t<li><a href=\"#mb2007\">2007<\/a><\/li>\n \t<li><a href=\"#mb2006\">2006<\/a><\/li>\n \t<li><a href=\"#mb2005\">2005<\/a><\/li>\n \t<li><a href=\"#mb2004\">2004<\/a><\/li>\n \t<li><a href=\"#mb2003\">2003<\/a><\/li>\n \t<li><a href=\"#mb2002\">2002<\/a><\/li>\n \t<li><a href=\"#mb2001\">2001<\/a><\/li>\n \t<li><a href=\"#mb2000\">2000<\/a><\/li>\n \t<li><a href=\"#mb1999\">1999<\/a><\/li>\n \t<li><a href=\"#mb1998\">1998<\/a><\/li>\n \t<li><a href=\"#mb1997\">1997<\/a><\/li>\n \t<li><a href=\"#mb1996\">1996<\/a><\/li>\n \t<li><a href=\"#mb1995\">1995<\/a><\/li>\n \t<li><a href=\"#mb1994\">1994<\/a><\/li>\n \t<li><a href=\"#mb1993\">1993<\/a><\/li>\n<\/ul>\n<a id=\"mb2026\" name=\"mb2026\"><\/a><br \/>\n<h3>2026<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(346)<\/td>\n<td valign=\"top\">Rigor of exact lumping: Tailoring multiscale rate equations to an observation<br \/>\ntimescale<br \/>\nYutaka Nagahata, Masato Kobayashi, Mikito Toda, Satoshi Maeda, Tetsuya Taketsugu, and Tamiki 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\">(345)<\/td>\n<td valign=\"top\">Nanointerface Coupling Activates Earth-Abundant Elements for Enhanced Oxygen Evolution Electrode Process<br \/>\nMiao Wang, Wenqin Peng, Andrey Lyalin, Nattamon Suwannaharn, Takuya Tsuji, Daiju Matsumura, Tetsuro Morooka, Tomoaki Kumeda, Tetsuya Taketsugu, Tadakatsu Ohkubo, Takuya Masuda, Taisuke Sasaki, and Ken Sakaushi<br \/>\nJ. Phys. Chem. C, <b>130<\/b>, 931-941 (2026).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(344)<\/td>\n<td valign=\"top\">ChemOntology: A Reusable Explicit Chemical Ontology-Based Method to Expedite Reaction Path Searches<br \/>\nPinku Nath, Yuriko Ono, Yu Harabuchi, Yasunori Yamamoto, Satoshi Maeda, Tetsuya Taketsugu, and Masaharu Yoshioka<br \/>\nACS Catal., <b>16<\/b>, 2105-2118 (2026). (press release, front cover) <\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2025\" name=\"mb2025\"><\/a><br \/>\n<h3>2025<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(343)<\/td>\n<td valign=\"top\">Doublet Charge Transfer Emission of Cerium(III) Complexes with Strong Electron-Accepting Ligands<br \/>\nToranosuke Tomikawa, Kenichiro Saita, Yuriko Ono, Tomoko Akama, Mengfei Wang, Sunao Shoji, Masato Kobayashi, Koji Fushimi, Takayuki Nakanishi, Tetsuya Taketsugu, Yasuchika Hasegawa, and Yuichi Kitagawa<br \/>\nJ. Phys. Chem. Lett., <b>16<\/b>, 12655\u201312660 (2025). (Supplementary Cover Art)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(342)<\/td>\n<td valign=\"top\">Ground- and Excited-State Fragmentation Dynamics of Doubly Ionized OCS: A Theoretical Study<br \/>\nRyuto Kambara, Takuro Tsutsumi, Kenji Furuya, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <b>163<\/b>, 224303 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(341)<\/td>\n<td valign=\"top\">Divide-and-conquer extended tight-binding molecular dynamics: A general-purpose, very large-scale quantum molecular dynamics method<br \/>\nMasatsugu Nishida, Kotaro Fujiwara, Tetsuya Taketsugu, and Masato Kobayashi<br \/>\nJ. Comput. Chem., <b>46<\/b>, e70255 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(340)<\/td>\n<td valign=\"top\">Predicting Catalytic Activity for CH<sub>4<\/sub> Combustion on Pd-exchanged Zeolite Catalysts Using Automated Reaction Route Mapping<br \/>\nShiho Sakuma, Shunsaku Yasumura, Kenichiro Saita, Tetsuya Taketsugu, and Masaru Ogura<br \/>\nJ. Phys. Chem. C, <b>129<\/b>, 18004-18010 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(339)<\/td>\n<td valign=\"top\">Substituent Effects on Electrocyclic Reactions: Ultrafast Ring-Opening of \u03b1-Phellandrene Stimulated by Impulsively Excited Molecular Vibrations<br \/>\nZhiyi Zhou, Kenichiro Saita, Yusuke Minegishi, Tetsuya Taketsugu, and Taro Sekikawa<br \/>\nJ. Phys. Chem. A, <b>129<\/b>, 8733-8743 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(338)<\/td>\n<td valign=\"top\">Unraveling the Structural Origins of Stimulated Emission Redshift in Cyanine Dye 1122C: A Combined AIMD and Machine Learning Study<br \/>\nYusuke Minegishi, Kenichiro Saita, Takuro Tsutsumi, and Tetsuya 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\">(337)<\/td>\n<td valign=\"top\">Tracking electron motion driving the Suzuki-Miyaura cross-coupling reaction<br \/>\nNoriyuki Takai, Takuro Tsutsumi, Tetsuya Taketsugu, and Takao 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\">(336)<\/td>\n<td valign=\"top\">Homoleptic copper(I)-bisphosphine complexes as photoredox catalysts<br \/>\nPriya Saha, Ryunosuke Tomita, Takao Tsuneda, Pingyu Jiang, Tetsuya Taketsugu, Mingoo Jin, and Dennis Chung-Yang Huang<br \/>\nDalton Trans., <b>54<\/b>, 11725-11731 (2025). (open access) <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(335)<\/td>\n<td valign=\"top\">Aggregation-Induced Emission Mechanism of Styrene Derivative: A Theoretical Study<br \/>\nAarzoo, Kenichiro Saita, Masato Kobayashi, Takao Tsuneda, Tetsuya Taketsugu, and Ram Kinkar Roy<br \/>\nPhys. Chem. Chem. Phys., <b>27<\/b>, 12593-12602 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(334)<\/td>\n<td valign=\"top\">Theoretical Study of Near-Field-Induced Local Excitation Dynamics<br \/>\nDaisuke Nishizawa, Tetsuya Taketsugu, and Takeshi Iwasa<br \/>\nChem. Lett. (Highlight Review), <b>54<\/b>, upaf109 (2025). <\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(333)<\/td>\n<td valign=\"top\">Theoretical Insights into Ultrafast-decaying and Long-lived States of ortho-Nitrophenol upon Photoexcitation in the Gas Phase<br \/>\nSatoi Wada, Takuro Tsutsumi, Kenichiro Saita, Taro Sekikawa, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. Lett., <b>16<\/b>, 5373\u20135380 (2025).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(332)<\/td>\n<td valign=\"top\">Bridging Electron and Nuclear Motions in Chemical Reactions through Electrostatic Forces from Reactive Orbitals<br \/>\nTakao Tsuneda and Tetsuya Taketsugu<br \/>\nComm. Chem., <b>8<\/b>, 158 (2025). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(331)<\/td>\n<td valign=\"top\">A nearly perfect icosahedral Ir@Au<sub>12<\/sub> superatom with superior photoluminescence obtained by ligand engineering<br \/>\nKatsuya Mutoh, Teppei Yahagi, Shinjiro Takano, Sonomi Kawakita, Takeshi Iwasa, Tetsuya Taketsugu, Tatsuya Tsukuda and Takuya Nakashima<br \/>\nChem. Sci., <b>16<\/b>, 8240-8246 (2025). (open access, front cover) <br \/>\n<\/td>\n<tr>\n<td valign=\"top\" width=\"10pt\">(330)<\/td>\n<td valign=\"top\">Unraveling Reaction Path Bifurcation: Insights into Electron Movement via Natural Reaction Orbitals<br \/>\nTatsuhiro Nakanishi, Takuro Tsutsumi, Yuriko Ono, Kazuki Sada, and Tetsuya 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\">(329)<\/td>\n<td valign=\"top\">Enhancing the oxygen evolution reaction by tuning the electrode-electrolyte interface in nickel-based electrocatalysts<br \/>\nBen Wang, Tomohiro Fukushima, Hiro Minamimoto, Andrey Lyalin, Kei Murakoshi, and Tetsuya Taketsugu<br \/>\nComm. Chem., <b>8<\/b>, 109 (2025). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(328)<\/td>\n<td valign=\"top\">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<br \/>\nMasato Kobayashi, Ryosuke Kodama, Tomoko Akama, and Tetsuya 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\">(327)<\/td>\n<td valign=\"top\">Revealing the Electron Driven Mechanism in Metal Catalyzed Kumada Cross Coupling Reaction<br \/>\nNoriyuki Takai, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu, and Takao Tsuneda<br \/>\nScientific Reports, <b>15<\/b>, 4421 (2025). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(326)<\/td>\n<td valign=\"top\">Charge transfer emission between \u03c0- and 4f-orbitals in a trivalent europium complex<br \/>\nYuichi Kitagawa, Toranosuke Tomikawa, Kota Aikawa, Shiori Miyazaki, Tomoko Akama, Masato Kobayashi, Mengfei Wang, Sunao Shoji, Koji Fushimi, Kiyoshi Miyata, Yuichi Hirai, Takayuki Nakanishi, Ken Onda, Tetsuya Taketsugu, and Yasuchika Hasegawa<br \/>\nComm. Chem., <b>8<\/b>, 24 (2025). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(325)<\/td>\n<td valign=\"top\">Theoretical design of nanocatalysts based on (Fe<sub>2<\/sub>O<sub>3<\/sub>)<sub>n<\/sub> clusters for hydrogen production from ammonia<br \/>\nSapajan Ibragimov, Andrey Lyalin, Sonu Kumar, Yuriko Ono, Tetsuya Taketsugu, and Maciej Bobrowski<br \/>\nJ. Chem. Phys., <b>162<\/b>, 054305 (2025).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(324)<\/td>\n<td valign=\"top\">\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<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=\"mb2024\" name=\"mb2024\"><\/a><br \/>\n<h3>2024<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(323)<\/td>\n<td valign=\"top\">Boron-Induced Transformation of Ultrathin Au Films into Two-Dimensional Metallic Nanostructures<br \/>\nAlexei Preobrajenski, Nikolay Vinogradov, David Duncan, Tien-Lin Lee, Mikhail Tsitsvero, Tetsuya Taketsugu, and Andrey Lyalin<br \/>\nNature Communications, <b>15<\/b>, 10518 (2024). (press release, open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(322)<\/td>\n<td valign=\"top\">Acceleration of Reaction Space Projector Analysis Using Combinatorial Optimization: Application to Organic Chemical Reactions<br \/>\nLihao Qu, Takuro Tsutsumi, Yuriko Ono, and Tetsuya 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\">(321)<\/td>\n<td valign=\"top\">Low-Dimensional Projection of Reactivity Classes in Chemical Reaction Dynamics Using Supervised Dimensionality Reduction<br \/>\nRyoichi Tanaka, Yuta Mizuno, Takuro Tsutsumi, Mikito Toda, Tetsuya Taketsugu, and Tamiki Komatsuzaki<br \/>\nJ. Chem. Phys., <b>161<\/b>, 154103 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(320)<\/td>\n<td valign=\"top\">Optical force and torque in near-field excitation of C<sub>3<\/sub>H<sub>6<\/sub>: A first-principles study using RT-TDDFT<br \/>\nRisa Amano, Daisuke Nishizawa, Tetsuya Taketsugu, and Takeshi Iwasa<br \/>\nJ. Chem. Phys., <b>161<\/b>, 124110 (2024). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(319)<\/td>\n<td valign=\"top\">Electrocatalytic Ammonia Oxidation to Nitrite and Nitrate with NiOOH-Ni<br \/>\nHanwen Liu, Cheng-Jie Yang, Chung-Li Dong, Jiashu Wang, Xin Zhang, Andrey Lyalin, Tetsuya Taketsugu, Zhiqi Chen, Daqin Guan, Xiaomin Xu, Zongping Shao, Zhenguo Huang<br \/>\nAdv. Energy Mater., 2401675 (2024). (press release, open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(318)<\/td>\n<td valign=\"top\">Near-field induced local excitation dynamics of Na<sub>10<\/sub> and Na<sub>10<\/sub>-N<sub>2<\/sub> from real-time TDDFT<br \/>\nDaisuke Nishizawa, Risa Amano, Tetsuya Taketsugu, and Takeshi Iwasa<br \/>\nJ. Chem. Phys., <b>161<\/b>, 054309 (2024). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(317)<\/td>\n<td valign=\"top\">Molecular Dynamics-Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry<br \/>\nKeisuke Tashiro, Yuki Ide, Tetsuya Taketsugu, Kazuaki Ohara, Kentaro Yamaguchi, Masato Kobayashi, and Yasuhide Inokuma<br \/>\nAdvanced Theory and Simulations, 2400691 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(316)<\/td>\n<td valign=\"top\">Unveiling the Nature of Chemical Bonds in Real-Space<br \/>\nTakeshi Hara, Masatoshi Hasebe, Takao Tsuneda, Toshio Naito, Yuiga Nakamura, Naoyuki Katayama, Tetsuya Taketsugu, and Hiroshi 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\">(315)<\/td>\n<td valign=\"top\">Singlet Fission as the Gateway to Triplet Generation in Heavy Atom-Free Organic Molecules<br \/>\nTakao Tsuneda and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. Lett., <b>15<\/b>, 6676\u22126684 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(314)<\/td>\n<td valign=\"top\">Chiral Tetrakis Eu(III) Complexes with Ammonium Cations for Improved Circularly Polarized Luminescence<br \/>\nMakoto Tsurui, Ryohei Takizawa, Yuichi Kitagawa, Mengfei Wang, Masato Kobayashi, Tetsuya Taketsugu, and Yasuchika Hasegawa<br \/>\nAngew. Chem. Int. Ed., e202405584 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(313)<\/td>\n<td valign=\"top\">Guest-Responsive Near-Infrared-Luminescent Metal-Organic Cage Organized by Porphyrin Dyes and Yb(III) Complexes<br \/>\nShota Hosoya, Sunao Shoji, Takayuki Nakanishi, Masato Kobayashi, Mengfei Wang, Koji Fushimi, Tetsuya Taketsugu, Yuichi Kitagawa, and Yasuchika Hasegawa<br \/>\nInorg. Chem., <b>63<\/b>, 10108\u201310113 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(312)<\/td>\n<td valign=\"top\">An Encompassed Representation of Timescale Hierarchies in First-order Reaction Network<br \/>\nYutaka Nagahata, Masato Kobayashi, Mikito Toda, Satoshi Maeda, Tetsuya Taketsugu, and Tamiki Komatsuzaki<br \/>\nProc. Natl. Acad. Sci., <b>121<\/b>, e2317781121 (2024). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(311)<\/td>\n<td valign=\"top\">Advanced Theoretical Design of Light-Driven Molecular Rotary Motors: Enhancing Thermal Helix Inversion and Visible-Light Activation<br \/>\nWeiliang Shi, Jianzheng Ma, Chenwei Jiang, and Tetsuya Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>26<\/b>, 15672-15680 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(310)<\/td>\n<td valign=\"top\">Piperazine based pH-responsive cyanine dyes for cancer cells photoacoustic imaging<br \/>\nKoki Tsuchiya, Hideo Takakura, Kohei Nakajima, Naoya Ieda, Takashi Kaneko, Takeshi Hirasawa, Masato Kobayashi, Yoshihisa Yamaoka, Miya Ishihara, Tetsuya Taketsugu, and Mikako Ogawa<br \/>\nJ. Photochem. Photobio. A: Chemistry, <b>453<\/b>, 115634 (2024).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(309)<\/td>\n<td valign=\"top\">\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<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\">(308)<\/td>\n<td valign=\"top\">Development of a red-shifted photosensitizer for near-infrared photoimmunotherapy of cancer<br \/>\nYuto Goto, Kanta Ando, Hideo Takakura, Kohei Nakajima, Masato Kobayashi, Osamu Inanami, Tetsuya Taketsugu, and Mikako Ogawa<br \/>\nJ. Photochem. Photobio., <b>20<\/b>, 100230 (2024). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(307)<\/td>\n<td valign=\"top\">Defect passivation in methylammonium\/bromine free inverted perovskite solar cells using charge-modulated molecular bonding<br \/>\nDhruba B. Khadka, Yasuhiro Shirai, Masatoshi Yanagida, Hitoshi Ota, Andrey Lyalin, Tetsuya Taketsugu, and Kenjiro Miyano<br \/>\nNature Communications, <b>15<\/b>, 882 (2024). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(306)<\/td>\n<td valign=\"top\">Theoretical Design and Synthesis of Caged Compounds Using X\u2010 Ray\u2010Triggered Azo Bond Cleavage<br \/>\nKoki Ogawara, Osamu Inanami, Hideo Takakura, Kenichiro Saita, Kohei Nakajima, Sonu Kumar, Naoya Ieda, Masato Kobayashi, Tetsuya Taketsugu, and Mikako Ogawa<br \/>\nAdvanced Science, 2306586 (2024). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(305)<\/td>\n<td valign=\"top\">Ultrafast Raman observation of the perpendicular intermediate phantom state of stilbene photoisomerization<br \/>\nHikaru Kuramochi, Takuro Tsutsumi, Kenichiro Saita, Zhengrong Wei, Masahisa Osawa, Pardeep Kumar, Li Liu, Satoshi Takeuchi, Tetsuya Taketsugu, and Tahei 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\">(304)<\/td>\n<td valign=\"top\">Singlet fission initiating organic photosensitizations<br \/>\nTakao Tsuneda and Tetsuya Taketsugu<br \/>\nScientific Reports, <b>14<\/b>, 829 (2024). (open access)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(303)<\/td>\n<td valign=\"top\">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<br \/>\nSatoi Wada, Takuro Tsutsumi, Kenichiro Saita, and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem., <b>45<\/b>, 552-562 (2024). (front cover)<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2023\" name=\"mb2023\"><\/a><br \/>\n<h3>2023<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(302)<\/td>\n<td valign=\"top\">Roles of Singlet Fission in the Photosensitization of Silicon Phthalocyanine<br \/>\nTakao Tsuneda and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. Lett., <b>14<\/b>, 11587\u201311596 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(301)<\/td>\n<td valign=\"top\">A Steric-Repulsion-Driven Clutch Stack of Triaryltriazines: Correlated Molecular Rotations and a Thermo-Responsive Gearshift in the Crystalline Solid<br \/>\nMingoo Jin, Ryunosuke Kitsu, Natsumi Hammyo, Ayana Sato-Tomita, Motohiro Mizuno, Alexander Mikherdov, Mikhail Tsitsvero, Andrey Lyalin, Tetsuya Taketsugu, and Hajime Ito<br \/>\nJ. Am. Chem. Soc., <b>145<\/b>, 27512\u201327520 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(300)<\/td>\n<td valign=\"top\">On-Surface Synthesis of Multiple Cu Atom-Bridged Organometallic Oligomers<br \/>\nKewei Sun, Kazuma Sugawara, Andrey Lyalin, Yusuke Ishigaki, Kohei Uosaki, Oscar Custance, Tetsuya Taketsugu, Takanori Suzuki, and Shigeki Kawai<br \/>\nACS Nano, <b>17<\/b>, 24355\u201324362 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(299)<\/td>\n<td valign=\"top\">Reproducing reaction route map on the shape space from its quotient by complete nuclear permutation-inversion group<br \/>\nHiroshi Teramoto, Takuya Saito, Masamitsu Aoki, Burai Murayama, Masato Kobayashi, Takenobu Nakamura, and Tetsuya Taketsugu<br \/>\nJ. Chem. Theory Comput., <b>19<\/b>, 5886\u20135896 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(298)<\/td>\n<td valign=\"top\">Total and orbital density-based analyses of molecules revealing long-range interaction regions<br \/>\nMasatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, and Takao Tsuneda<br \/>\nJ. Comput. Chem., <b>44<\/b>, 2391-2403 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(297)<\/td>\n<td valign=\"top\">Dimetal-Binding Scaffold 2-(Pyridin-2-yl)imidazo[1,5-b]pyridazine-7-ylidene: Synthesis of Trinuclear Heterobimetallic Complexes Involving Gold\u2013Metal Interactions<br \/>\nAkito Kitabayashi, Yuriko Ono, Tetsuya Taketsugu, Masaya Sawamura, and Kosuke Higashida<br \/>\nChem. Eur. J., <b>29<\/b>, e202301673 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(296)<\/td>\n<td valign=\"top\">Designing main-group catalysts for low-temperature methane combustion by ozone<br \/>\nShunsaku Yasumura, Kenichiro Saita, Takumi Miyakage, Ken Nagai, Kenichi Kon, Takashi Toyao, Zen Maeno, Tetsuya Taketsugu, and Ken-ichi Shimizu<br \/>\nNature Communications, <b>14<\/b>, 3926 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(295)<\/td>\n<td valign=\"top\">Ab Initio Calculations on Structure and Stability of BN\/CC Isosterism in Azulene<br \/>\nMohamed A. Abdel-Rahman, Kamal A. Soliman, Safwat Abdel-Azeim, Ahmed M. El-Nahas, Tetsuya Taketsugu, Takahito Nakajima, and Asmaa B. El-Meligy<br \/>\nScientific Reports, <b>13<\/b>, 10260 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(294)<\/td>\n<td valign=\"top\">Characterizing Reaction Route Map of Realistic Molecular Reactions based on Weight Rank Clique Filtration of Persistent Homology<br \/>\nBurai Murayama, Masato Kobayashi, Masamitsu Aoki, Suguru Ishibashi, Takuya Saito, Takenobu Nakamura, Hiroshi Teramoto, and Tetsuya Taketsugu<br \/>\nJ. Chem. Theory Comput., <b>19<\/b>, 5007\u20135023 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(293)<\/td>\n<td valign=\"top\">Computational survey of humin formation from 5-(hydroxymethyl)furfural under basic condition<br \/>\nKeisuke Tashiro, Masato Kobayashi, Kiyotaka Nakajima, and Tetsuya Taketsugu<br \/>\nRSC Advances, <b>13<\/b>, 16293-16299 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(292)<\/td>\n<td valign=\"top\">Key factors for connecting silver-based icosahedral superatoms by vertex sharing<br \/>\nSayuri Miyajima, Sakiat Hossain, Ayaka Ikeda, Taiga Kosaka, Tokuhisa Kawawaki, Yoshiki Niihori, Takeshi Iwasa, Tetsuya Taketsugu, and Yuichi Negishi<br \/>\nCommun. Chem., <b>6<\/b>, 57 (2023). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(291)<\/td>\n<td valign=\"top\">Size Dependent Electrocatalytic Activities of h-BN for Oxygen Reduction Reaction to Water<br \/>\nHung Cuong Dinh, Ganesan Elumalai, Hidenori Noguchi, Andrey Lyalin, Tetsuya Taketsugu, and Kohei 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\">(290)<\/td>\n<td valign=\"top\">Time-dependent Hartree-Fock-Bogoliubov method for molecular systems: An alternative excited-state methodology including static electron correlation<br \/>\nMasatsugu Nishida, Tomoko Akama, Masato Kobayashi, and Tetsuya Taketsugu<br \/>\nChem. Phys. Lett., <b>816<\/b>, 140386 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(289)<\/td>\n<td valign=\"top\">Real-time observation of the Woodward-Hoffmann rule for 1,3-cyclohexadiene by femtosecond soft X-ray transient absorption<br \/>\nTaro Sekikawa, Nariyuki Saito, Yutaro Kurimoto, Nobuhisa Ishii, Tomoya Mizuno, Teruto Kanai, Jiro Itatani, Kenichiro Saita, and Tetsuya 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\">(288)<\/td>\n<td valign=\"top\">\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<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\">(287)<\/td>\n<td valign=\"top\">Theoretical Investigation of Copper Clusters using the Electron Propagator Theory<br \/>\nAnjani Nandan Pandey, Tetsuya Taketsugu, and Raman K. Singh<br \/>\nJ. Chem. Sci., <b>135<\/b>, 27 (2023).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(286)<\/td>\n<td valign=\"top\">A novel pH-Dependent sensor for recognition of strontium ions in water: A hierarchically structured mesoporous architectonics<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\">(285)<\/td>\n<td valign=\"top\">Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons<br \/>\nMasato Kobayashi, Yuta Oba, Tomoko Akama, and Tetsuya 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=\"mb2022\" name=\"mb2022\"><\/a><br \/>\n<h3>2022<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(284)<\/td>\n<td valign=\"top\">Singlet fission initiating triplet generations of BODIPY derivatives through \u03c0-stacking: A theoretical study<br \/>\nTakao Tsuneda and Tetsuya Taketsugu<br \/>\nScientific Reports, <b>12<\/b>, 19714 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(283)<\/td>\n<td valign=\"top\">Multi-State Energy Landscape for Photoreaction of Stilbene and Dimethyl-stilbene<br \/>\nTakuro Tsutsumi, Yuriko Ono, and Tetsuya 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\">(282)<\/td>\n<td valign=\"top\">Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry<br \/>\nTakao Tsuneda, Hiroki Sumitomo, Masatoshi Hasebe, Takuro Tsutsumi, and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem., <b>44<\/b>, 93-104 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(281)<\/td>\n<td valign=\"top\">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)<br \/>\nYuriko Ono, Takuro Tsutsumi, Yu Harabuchi, Tetsuya Taketsugu, and Yasuhiko 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\">(280)<\/td>\n<td valign=\"top\">Ligand release of silicon phthalocyanine dyes triggered by X-ray irradiation<br \/>\nHideo Takakura, Shino Matsuhiro, Osamu Inanami, Masato Kobayashi, Kenichiro Saita, Masaki Yamashita, Kohei Nakajima, Motofumi Suzuki, Naoki Miyamoto, Tetsuya Takatsugu, and Mikako Ogawa<br \/>\nOrg. Biomol. Chem., <b>20<\/b>, 7270-7277 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(279)<\/td>\n<td valign=\"top\">Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions<br \/>\nShuichi Ebisawa, Takuro Tsutsumi, and Tetsuya 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\">(278)<\/td>\n<td valign=\"top\">Effective Photosensitization in Excited-State Equilibrium: Brilliant Luminescence of Tb<sup>III<\/sup> Coordination Polymers Through Ancillary Ligand Modifications<br \/>\nYuichi Kitagawa, Ryoma Moriake, Tomoko Akama, Koki Saitou, Kota Aikawa, Sunao Shoji, Koji Fushimi, Masato Kobayashi, Tetsuya Taketsugu, and Yasuchika Hasegawa<br \/>\nChemPlusChem, e202200151 (6 pages) (2022). (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(277)<\/td>\n<td valign=\"top\">Identifying substrate-dependent chemical bonding nature at molecule\/metal interfaces using vibrational sum frequency generation spectroscopy and theoretical calculations<br \/>\nBen Wang, Mikio Ito, Min Gao, Hidenori Noguchi, Kohei Uosaki, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. C, <b>126<\/b>, 11298-11309 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(276)<\/td>\n<td valign=\"top\">Excited states of metal-adsorbed dimethyl disulfide: A TDDFT study with cluster model<br \/>\nKeijiro Toda, Yoshihiro Hirose, Emiko Kazuma, Yousoo Kim, Tetsuya Taketsugu, and Takeshi Iwasa<br \/>\nJ. Phys. Chem. A, <b>126<\/b>, 4191-4198 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(275)<\/td>\n<td valign=\"top\">Superior Multielectron-Transferring Energy Storage by \u03c0-d Conjugated Frameworks<br \/>\nDong Xia, Ken Sakaushi, Andrey Lyalin, Keisuke Wada, Sonu Kumar, Marco Amores, Hiroaki Maeda, Sono Sasaki, Tetsuya Taketsugu, and Hiroshi 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\">(274)<\/td>\n<td valign=\"top\">Doping-Mediated Energy-Level Engineering of M@Au<sub>12<\/sub> Superatoms (M = Pd, Pt, Rh, Ir) for Efficient Photoluminescence and Photocatalysis<br \/>\nHaru Hirai, Shinjiro Takano, Takuya Nakashima, Takeshi Iwasa, Tetsuya Taketsugu, and Tatsuya Tsukuda<br \/>\nAngew. Chem. Int. Ed., <b>61<\/b>, e202207290 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(273)<\/td>\n<td valign=\"top\">Asymmetric Lumino-Transformer: Circularly Polarized Luminescence of Chiral Eu(III) Coordination Polymer with Phase-Transition Behavior<br \/>\nMakoto Tsurui, Yuichi Kitagawa, Sunao Shoji, Hitomi Ohmagari, Miki Hasegawa, Masayuki Gon, Kazuo Tanaka, Masato Kobayashi, Tetsuya Taketsugu, Koji Fushimi, and Yasuchika 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\">(272)<\/td>\n<td valign=\"top\">Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2-(2-Hydroxyphenyl)-1-azaazulene: A DFT\/TDDFT Study<br \/>\nAsmaa El-Meligy, Safinaz El-Demerdash, Mohamed Abdel-Rahman, Mohamed A. M. Mahmoud, Tetsuya Taketsugu, and Ahmed El-Nahas<br \/>\nACS Omega, <b>7<\/b>, 14222-14238 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(271)<\/td>\n<td valign=\"top\">Dynamically hidden reaction paths in the reaction of CF<sub>3<\/sub><sup>+<\/sup> + CO<br \/>\nKohei Oda, Takuro Tsutsumi, Srihari Keshavamurthy, Kenji Furuya, P. B. Armentrout, and Tetsuya 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\">(270)<\/td>\n<td valign=\"top\">Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space<br \/>\nTakuro Tsutsumi, Yuriko Ono, and Tetsuya 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\">(269)<\/td>\n<td valign=\"top\">Axial-ligand-cleavable silicon phthalocyanines triggered by near-infrared light toward design of photosensitizers for photoimmunotherapy<br \/>\nHideo Takakura, Shino Matsuhiro, Masato Kobayashi, Yuto Goto, Mei Harada, Tetsuya Taketsugu, Mikako Ogawa<br \/>\nJ. Photochem. Photobiol. A: Chem., <b>426<\/b>, 113749 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(268)<\/td>\n<td valign=\"top\">Catalytic oxidative dehydrogenation of light alkanes over oxygen functionalized hexagonal boron nitride<br \/>\nSonu Kumar, Andrey Lyalin, Zhenguo Huang, and Tetsuya Taketsugu<br \/>\nChemistrySelect, <b>7<\/b>, e202103795 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(267)<\/td>\n<td valign=\"top\">Cubically cage-shaped mesoporous ordered silica for simultaneous visual detection and removal of uranium ions from contaminated seawater<br \/>\nDina A. Tolan, Emad Elshehy, Waleed El-Said, Tetsuya Taketsugu, Kazunari Yoshizawa, Ahmed El-Nahas, Ali Kamali, and Amr Abdelkader<br \/>\nMicrochimica Acta, <b>189<\/b>, 3 (2022).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(266)<\/td>\n<td valign=\"top\">Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement<br \/>\nShuichi Ebisawa, Masatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, and Tetsuya 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=\"mb2021\" name=\"mb2021\"><\/a><br \/>\n<h3>2021<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(265)<\/td>\n<td valign=\"top\">Hydration, Prediction of the pKa and Infrared Spectroscopic Study of Sulfonated Polybenzophenone (SPK) Block-Copolymer Hydrocarbon Membranes and Comparisons to Nafion<br \/>\nSoni Singh, Tetsuya Taketsugu, and Raman Singh<br \/>\nACS Omega, <b>6<\/b>, 32739\u201332748 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(264)<\/td>\n<td valign=\"top\">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<br \/>\nTakao Tsuneda and Tetsuya Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>23<\/b>, 26006-26008 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(263)<\/td>\n<td valign=\"top\">Visualization of reaction route map and dynamical trajectory in reduced dimension<br \/>\nTakuro Tsutsumi, Yuriko Ono, and Tetsuya 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\">(262)<\/td>\n<td valign=\"top\">One-to-one correspondence between reaction pathways and reactive orbitals<br \/>\nMasatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, and Takao Tsuneda<br \/>\nJ. Chem. Theory Comput., <b>17<\/b>, 6901\u20136909 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(261)<\/td>\n<td valign=\"top\">Structural Characterization of Nickel Doped Aluminum Oxide Cations by Cryogenic Ion Trap Vibrational Spectroscopy<br \/>\nYake Li, Mark C. Babin, Sreekanta Debnath, Takeshi Iwasa, Sonu Kumar, Tetsuya Taketsugu, Knut R. Asmis, Andrey Lyalin, and Daniel M. Neumark<br \/>\nJ. Phys. Chem. A, <b>125<\/b>, 9527\u20139535 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(260)<\/td>\n<td valign=\"top\">Switching the relaxation pathway by steric effects in conjugated dienes<br \/>\nTateharu Tentaku, Ryunosuke Atobe, Takuro Tsutsumi, Sota Satoh, Yu Harabuchi, Tetsuya Taketsugu, and Taro 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\">(259)<\/td>\n<td valign=\"top\">Barium Oxide Encapsulating Cobalt Nanoparticles Supported on Magnesium Oxide: Active Non-noble Metal Catalyst for Ammonia Synthesis under Mild Reaction Conditions<br \/>\nKatsutoshi Sato, Shin-ichiro Miyahara, Kotoko Tsujimaru, Yuichiro Wada, Takaaki Toriyama, Tomokazu Yamamoto, Syo Matsumura, Koji Inazu, Hirono Mohri, Takeshi Iwasa, Tetsuya Taketsugu, and Katsutoshi Nagaoka<br \/>\nACS Catal., <b>11<\/b>, 13050\u201313061 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(258)<\/td>\n<td valign=\"top\">Honeycomb Boron on Al(111): from the Concept of Borophene to the Two-Dimensional Boride<br \/>\nAlexei Preobrajenski, Andrey Lyalin, Tetsuya Taketsugu, Nikolay Vinogradov, and Alexander Vinogradov<br \/>\nACS Nano, <b>15<\/b>, 15153\u201315165 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(257)<\/td>\n<td valign=\"top\">A Comparative Study of Structural, Electronic, and Optical Properties of Thiolated Gold Clusters with Icosahedral vs Face-Centered Cubic Cores<br \/>\nMaho Miyamoto, Tetsuya Taketsugu, and Takeshi Iwasa<br \/>\nJ. Chem. Phys., <b>155<\/b>, 094304 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(256)<\/td>\n<td valign=\"top\">Catalytic functionalization of hexagonal boron nitride for oxidation and epoxidation reactions by molecular oxygen<br \/>\nMin Gao, Ben Wang, Takao Tsuneda, Andrey Lyalin, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. C, <b>125<\/b>, 19219\u201319228 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(255)<\/td>\n<td valign=\"top\">Single-molecule laser nanospectroscopy with micro\u2013electron volt energy resolution<br \/>\nHiroshi Imada, Miyabi Imai-Imada, Kuniyuki Miwa, Hidemasa Yamane, Takeshi Iwasa, Yusuke Tanaka, Naoyuki Toriumi, Kensuke Kimura, Nobuhiko Yokoshi, Atsuya Muranaka, Masanobu Uchiyama, Tetsuya Taketsugu, Yuichiro K. Kato, Hajime Ishihara, and Yousoo Kim<br \/>\nScience, <b>373<\/b>, 95-98 (2021). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(254)<\/td>\n<td valign=\"top\">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><br \/>\nShinjiro Takano, Haru Hirai, Takuya Nakashima, Takeshi Iwasa, Tetsuya Taketsugu, and Tatsuya Tsukuda<br \/>\nJ. Am. Chem. Soc. (Communication), <b>143<\/b>, 10560-10564 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(253)<\/td>\n<td valign=\"top\">[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<br \/>\nSakiat Hossain, Sayuri Miyajima, Takeshi Iwasa, Ryo Kaneko, Taishu Sekine, Ayaka Ikeda, Tokuhisa Kawawaki, Tetsuya Taketsugu, and Yuichi Negishi<br \/>\nJ. Chem. Phys., <b>155<\/b>, 024302 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(252)<\/td>\n<td valign=\"top\">Mechanism of 2,6-Dichloro-4,4\u2019-bipyridine-Catalyzed Diboration of Pyrazines Involving a Bipyridine-Stabilized Boryl Radical<br \/>\nToshimichi Ohmura, Yohei Morimasa, Tomoya Ichino, Yusuke Miyake, Yasujiro Murata, Michinori Suginome, Kunihiko Tajima, Tetsuya Taketsugu, and Satoshi 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\">(251)<\/td>\n<td valign=\"top\">\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<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\">(250)<\/td>\n<td valign=\"top\">Heterocyclic Ring-Opening of Nanographene on Au(111)<br \/>\nKewei Sun, Kazuma Sugawara, Andrey Lyalin, Yusuke Ishigaki, Kohei Uosaki, Tetsuya Taketsugu, Takanori Suzuki, and Shigeki Kawai<br \/>\nAngew. Chem. Int. Ed., <b>60<\/b>, 9427-9432 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(249)<\/td>\n<td valign=\"top\">Energy-based automatic determination of buffer region in the divide-and-conquer<br \/>\nsecond-order M\u00f8ller-Plesset perturbation theory<br \/>\nToshikazu Fujimori, Masato Kobayashi, and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem., <b>40<\/b>, 620\u2013629 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(248)<\/td>\n<td valign=\"top\">Catalytic Activity of Gold Clusters Supported on h-BN\/Au(111) Surface for Hydrogen Evolution Reaction<br \/>\nMin Gao, Maki Nakahara, Andrey Lyalin, and Tetsuya 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\">(247)<\/td>\n<td valign=\"top\">Coordination geometrical effect on LMCT-depended energy transfer processes of luminescent Eu(III) complexes<br \/>\nPedro Paulo Ferreira da Rosa, Shiori Miyazaki, Haruna Sakamoto, Yuichi Kitagawa, Kiyoshi Miyata,Tomoko Akama, Masato Kobayashi, Koji Fushimi, Ken Onda, Tetsuya Taketsugu, and Yasuchika 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\">(246)<\/td>\n<td valign=\"top\">Real-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme Ultraviolet Pulses: Nitrous Acid Release from o\u2011Nitrophenol<br \/>\nYuki Nitta, Oliver Schalk, Hironori Igarashi, Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu, and Taro 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\">(245)<\/td>\n<td valign=\"top\">Theoretical method for near-field Raman spectroscopy with multipolar Hamiltonian and real-time-TDDFT: Application to on- and off-resonance tip-enhanced Raman spectroscopy<br \/>\nMasato Takenaka, Tetsuya Taketsugu, and Takeshi Iwasa<br \/>\nJ. Chem. Phys., <b>154<\/b>, 024104 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(244)<\/td>\n<td valign=\"top\">Effects of Support Materials and Ir Loading on Catalytic N<sub>2<\/sub>O Decomposition Properties Catalysis Communications<br \/>\nSatoshi Hinokuma, Takeshi Iwasa, Yoshihiro Kon, Tetsuya Taketsugu, and Kazuhiko Sato<br \/>\nCatal. Comm., <b>149<\/b>, 106208 (2021).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(243)<\/td>\n<td valign=\"top\">Geometric Analysis of Anharmonic Downward Distortion Following Paths<br \/>\nShuichi Ebisawa, Takuro Tsutsumi, and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem., <b>42<\/b>, 27-39 (2021). (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(242)<\/td>\n<td>Boron nitride for enhanced oxidative dehydrogenation of ethylbenzene<br \/>\nRui Han, Jiangyong Diao, Sonu Kumar, Andrey Lyalin, Tetsuya Taketsugu, Gilberto Casillas, Christopher Richardson, Feng Liu, Chang Won Yoon, Hongyang Liu, Xudong Sun, and Zhenguo Huang<br \/>\nJ. Energy Chem., <b>57<\/b>, 477-484 (2021).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2020\" name=\"mb2020\"><\/a><br \/>\n<h3>2020<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(241)<\/td>\n<td>N<sub>2<\/sub>O Decomposition Properties of Ru Catalysts Supported on Various Oxide Materials and SnO<sub>2<\/sub><br \/>\nSatoshi Hinokuma, Takeshi Iwasa, Yoshihiro Kon, Tetsuya Taketsugu, and Kazuhiko Sato<br \/>\nScientific Reports, <b>10<\/b>, 21605 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(240)<\/td>\n<td>All-electron relativistic spin-orbit multireference computation to elucidate the ground state of CeH<br \/>\nYusuke Kondo, Yuri Goto, Masato Kobayashi, Tomoko Akama, Takeshi Noro, and Tetsuya Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>22<\/b>, 27157-27162 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(239)<\/td>\n<td valign=\"top\">Visualization of dynamics effect: projection of on-the-fly trajectories to the subspace spanned by the static reaction path network<br \/>\nTakuro Tsutsumi, Yuriko Ono, Zin Arai, and Tetsuya Taketsugu<br \/>\nJ. Chem. Theory Comput., <b>16<\/b>, 4029\u20134037 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(238)<\/td>\n<td valign=\"top\">Ammonia Combustion Properties of Copper Oxides-based Honeycomb and Granular Catalysts<br \/>\nSatoshi Hinokuma, Takeshi Iwasa, Kento Araki, Yusuke Kawabata, Shun Matsuki, Tetsuya Sato, Yoshihiro Kon, Tetsuya Taketsugu, Kazuhiko Sato, and Masato Machida<br \/>\nJ. Jpn. Petrol. Inst., <b>63<\/b>, 274-281 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(237)<\/td>\n<td>Theoretical and Experimental Studies on the Near-Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation<br \/>\nMasato Kobayashi, Mei Harada, Hideo Takakura, Kanta Ando, Yuto Goto, Takao Tsuneda, Mikako Ogawa, and Tetsuya Taketsugu<br \/>\nChemPlusChem, <b>85<\/b>, 1959-1963 (2020). (front cover, press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(236)<\/td>\n<td>A quantum chemical study of substituent effects on CN bond in aryl isocyanide molecules adsorbed on the Pt surface<br \/>\nBen Wang, Min Gao, Kohei Uosaki, and Tetsuya Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>22<\/b>, 12200-12208 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(235)<\/td>\n<td>Combined Computational Quantum Chemistry and Classical Electrodynamics Approach for Surface Enhanced Infrared Absorption Spectroscopy<br \/>\nMasato Takenaka, Tetsuya Taketsugu, and Takeshi Iwasa<br \/>\nJ. Chem. Phys., <b>152<\/b>, 164103 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(234)<\/td>\n<td>Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone<br \/>\nYusuke Ootani, Aya Satoh, Yu Harabuchi, and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem., <b>41<\/b>, 1549-1556 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(233)<\/td>\n<td>Chitosan, magnetite, silicon dioxide, and graphene oxide nanocomposites: Synthesis, characterization, efficiency as cisplatin drug delivery, and DFT calculations<br \/>\nAhmed S. Abdel-Bary, Dina A. Tolan, Mostafa Y. Nassar, Tetsuya Taketsugu and Ahmed 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\">(232)<\/td>\n<td>Effect of O<sub>2<\/sub> adsorption on the termination of Li-O<sub>2<\/sub> batteries discharge<br \/>\nJiade Li, Min Gao, Shengfu Tong, Cuiping Luo, Huaiyong Zhu, Tetsuya Taketsugu, Kohei Uosaki, and Mingmei Wu<br \/>\nElectrochimica Acta, <b>340<\/b>, 135977 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(231)<\/td>\n<td>Photo-Induced Pyramidal Inversion Behavior of Phosphines Involved with the Aggregation-Induced Emission (AIE) Behavior<br \/>\nTakashi Machida, Takashi Iwasa, Tetsuya Taketsugu, Kazuki Sada, and Kenta 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\">(230)<\/td>\n<td>Single-molecule resonance Raman effect in a plasmonic nanocavity<br \/>\nRafael B. Jaculbia, Hiroshi Imada, Kuniyuki Miwa, Takeshi Iwasa, Masato Takenaka, Bo Yang, Emiko Kazuma, Norihiko Hayazawa, Tetsuya Taketsugu, and Yousoo Kim<br \/>\nNature Nanotechnology, <b>15<\/b>, 105-110 (2020).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(229)<\/td>\n<td>Observations and theories of quantum effects in proton transfer electrode processes<br \/>\nKen Sakaushi, Andrey Lyalin, and Tetsuya Taketsugu<br \/>\nCurrent Opinion in Electrochemistry, <b>19<\/b>, 96-105 (2020).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2019\" name=\"mb2019\"><\/a><br \/>\n<h3>2019<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(228)<\/td>\n<td>Surface adsorption model calculation database and its application to activity prediction of heterogeneous catalysts<br \/>\nMasato Kobayashi, Haruka Onoda, Yusuke Kuroda, and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem. Jpn., <b>18<\/b>, 251-253 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(227)<\/td>\n<td>Single-Phase Borophene on Ir(111): Formation, Structure and Decoupling from the Support<br \/>\nNikolay A. Vinogradov, Andrey Lyalin, Tetsuya Taketsugu, Alexander S. Vinogradov, and Alexei Preobrajenski<br \/>\nACS Nano, <b>13<\/b>, 14511-14518 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(226)<\/td>\n<td>Roles of silver nanoclusters in surface-enhanced Raman spectroscopy<br \/>\nTakao Tsuneda, Takeshi Iwasa, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <b>151<\/b>, 094102 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(225)<\/td>\n<td>Anharmonic Vibrational Computations with a Quartic Force Field for Curvilinear Coordinates<br \/>\nYu Harabuchi, Ryosuke Tani, Nuwan DeSilva, Bosiljka Njegic, Mark S. Gordon, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <b>151<\/b>, 064104 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(224)<\/td>\n<td>Additive-Dependent Iptycene Incorporation in Polyanilines: Insights into the Pentiptycene Clipping Effect and the Polymerization Mechanism<br \/>\nWei Shyang Tan, Ting-Yin Lee, Sheng-Fang Tseng, Ying-Feng Hsu, Masanori Ebina, Tetsuya Taketsugu, Shin-Jong Huang, and Jye-Shane 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\">(223)<\/td>\n<td>Synthesis of polyaminophosphonic acid-functionalized poly(glycidyl methacrylate) for the efficient sorption of La(III) and Y(III)<br \/>\nAhmed A. Galhoum, Emad A. Elshehy, Dina A. Tolan, Ahmed M. El-Nahas, Tetsuya Taketsugu, Kaoru Nishikiori, Takaya Akashi, Asmaa S. Morshedy, and Eric Guibal<br \/>\nChem. Eng. J., <b>375<\/b>, 121932 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(222)<\/td>\n<td>Suppression of Pyrite Oxidation by Ferric-catecholate Complexes: An Electrochemical Study<br \/>\nXinlong Li, Min Gao, Naoki Hiroyoshi, Carlito Baltazar Tabelin, Tetsuya Taketsugu, and Mayumi Ito<br \/>\nMinerals Eng., <b>138<\/b>, 226-237 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(221)<\/td>\n<td>Photoluminescence Properties of [Core+<i>exo<\/i>]-Type Au<sub>6<\/sub> Clusters: Insights into the Effect of Ligand Environments on the Excitation Dynamics<br \/>\nYukatsu Shichibu, Mingzhe Zhang, Takeshi Iwasa, Yuriko Ono, Tetsuya Taketsugu, Shun Omagari, Takayuki Nakanishi, Yasuchika Hasegawa, and Katsuaki Konishi<br \/>\nJ. Phys. Chem. C, <b>123<\/b>, 6934\u20136939 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(220)<\/td>\n<td>Low-lying Excited States of hqxcH and Zn-hqxc Complex: Toward Understanding Intramolecular Proton Transfer Emission<br \/>\nMasanori Ebina, Yusuke Kondo, Takeshi Iwasa, and Tetsuya Taketsugu<br \/>\nInorg. Chem., <b>58<\/b>, 4686\u20134698 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(219)<\/td>\n<td>Ammonia-rich combustion and ammonia combustive decomposition properties of various supported catalysts<br \/>\nSatoshi Hinokuma, Kento Araki, Takeshi Iwasa, Saaya Kiritoshi, Yusuke Kawabata, Tetsuya Taketsugu, and Masato Machida<br \/>\nCatal. Commun., <strong>123<\/strong>, 64-68 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(218)<\/td>\n<td>Ab initio surface hopping molecular dynamics on the dissociative recombination of CH<sub>3<\/sub><sup>+<\/sup><br \/>\nTetsuya Taketsugu and Yuta 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\">(217)<\/td>\n<td>The Role of Nitrogen-doping and the Effect of the pH on the Oxygen Reduction Reaction on Highly Active Nitrided Carbon Sphere Catalysts<br \/>\nMarkus Eckardt, Ken Sakaushi, Andrey Lyalin, Maximilian Wassner, Nicola H\u00fcsing, Tetsuya Taketsugu, and Rolf J\u00fcrgen Behm<br \/>\nElectrochimica Acta, <strong>299<\/strong>, 736-748 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(216)<\/td>\n<td>Soft X-ray Li-K and Si-L<sub>2,3<\/sub> Emission from Crystalline and Amorphous Lithium Silicides in Lithium-ion Batteries Anode<br \/>\nAndrey Lyalin, Vladimir G. Kuznetsov, Akira Nakayama, Igor V. Abarenkov, Ilya I. Tupitsyn, Igor E. Gabis, Kohei Uosaki, and Tetsuya Taketsugu<br \/>\nJ. Electrochem. Soc., <strong>166<\/strong>, A5362-A5368 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(215)<\/td>\n<td>Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu<sub>13<\/sub><br \/>\nTakeshi Iwasa, Takaaki Sato, Makito Takagi, Min Gao, Andrey Lyalin, Masato Kobayashi, Ken-ichi Shimizu, Satoshi Maeda, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. A, <b>123<\/b>, 210-217 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(214)<\/td>\n<td>CO<sub>2<\/sub> Adsorption on Ti<sub>3<\/sub>O<sub>6<\/sub><sup>\u02c9<\/sup>: A Novel Carbonate Binding Motif<br \/>\nSreekanta Debnath, Xiaowei Song, Matias Fagiani, Marissa Weichman, Min Gao, Satoshi Maeda, Tetsuya Taketsugu, Wieland Sch\u00f6llkopf, Andrey Lyalin, Daniel Neumark, and Knut 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\">(213)<\/td>\n<td>\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<br \/>\nYusuke Kondo, Rina Takahara, Hirono Mohri, Makito Takagi, Satoshi Maeda, Takeshi Iwasa, and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem. Jpn., <strong>18<\/strong>, 64-69 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(212)<\/td>\n<td>Dispersion Interaction and Crystal Packing Realize the Ultralong C-C Single Bond: A Theoretical Study on Dispirobis(10-methylacridan) Derivatives<br \/>\nYusuke Kuroda, Masato Kobayashi, and Tetsuya Taketsugu<br \/>\nChem. Lett., <strong>48<\/strong>, 137-139 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(211)<\/td>\n<td>First principles calculations toward understanding SERS of 2,2&#8242;-bipyridyl adsorbed on Au, Ag and Au-Ag alloy<br \/>\nMasato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, Tetsuya Taketsugu, Gediminas Seniutinas, Armandas Bal\u010dytis, Saulius Juodkazise, and Yoshiaki Nishijima<br \/>\nJ. Comput. Chem., <b>40<\/b>, 925-932 (2019).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(210)<\/td>\n<td>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<br \/>\nMuneaki Kamiya and Tetsuya 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=\"mb2018\" name=\"mb2018\"><\/a><br \/>\n<h3>2018<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(209)<\/td>\n<td>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<br \/>\nSaaya Kiritoshi, Takeshi Iwasa, Kento Araki, Yusuke Kawabata, Tetsuya Taketsugu, Satoshi Hinokuma, and Masato Machida<br \/>\nRSC Advances, <b>8<\/b>, 41491-41498 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(208)<\/td>\n<td>Quantum-to-Classical Transition of Proton-Transfer in Potential-Induced Dioxygen Reduction<br \/>\nKen Sakaushi, Andrey Lyalin, Tetsuya Taketsugu, and Kohei Uosaki<br \/>\nPhys. Rev. Lett., <b>121<\/b>, 236001 (2018). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(207)<\/td>\n<td>Theoretical investigations on hydrogen peroxide decomposition in aquo<br \/>\nTakao Tsuneda and Tetsuya Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>20<\/b>, 24992-24999 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(206)<\/td>\n<td>Spiral Eu(III) Coordination Polymers with Circularly Polarized Luminescence<br \/>\nYasuchika Hasegawa, Yui Miura, Yuichi Kitagawa, Satoshi Wada, Takayuki Nakanishi, Koji Fushimi, Tomohiro Seki, Hajime Ito, Takeshi Iwasa, Tetsuya Taketsugu, Masayuki Gon, Kazuo Tanaka, Yoshiki Chujo, Shingo Hattori, Masanobu Karasawa, and Kazuyuki Ishii<br \/>\nChem. Commun., <b>54<\/b>, 10695-10697 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(205)<\/td>\n<td>On-the-fly molecular dynamics study of the excited-state branching reaction of \u03b1-methyl-cis-stilbene<br \/>\nTakuro Tsutsumi, Yu Harabuchi, Rina Yamamoto, Satoshi Maeda, and Tetsuya 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\">(204)<\/td>\n<td>Microscopic Electrode Processes in the Four-Electron Oxygen Reduction on Highly Active Carbon-Based Electrocatalysts<br \/>\nKen Sakaushi, Markus Eckardt, Andrey Lyalin, Tetsuya Taketsugu, R. J\u00fcrgen Behm, and Kohei Uosaki<br \/>\nACS Catalysis, <b>8<\/b>, 8162-8176 (2018). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(203)<\/td>\n<td>Visualization of the Intrinsic Reaction Coordinate and Global Reaction Route Map by Classical Multidimensional Scaling<br \/>\nTakuro Tsutsumi, Yuriko Ono, Zin Arai, and Tetsuya Taketsugu<br \/>\nJ. Chem. Theory Comput., <b>14<\/b>, 4263-4270 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(202)<\/td>\n<td>Defect-induced efficient dry reforming of methane over two-dimensional Ni\/h-boron nitride nanosheet catalysts<br \/>\nYang Cao, Phornphimon Maitarad, Min Gao, Tetsuya Taketsugu, Hongrui Li, Tingting Yan, Liyi Shi, and Dengsong Zhang<br \/>\nApp. Catal. B: Environ., <b>238<\/b>, 51-60 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(201)<\/td>\n<td>Lithiation Products of a Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study<br \/>\nAndrey Lyalin, Vladimir G. Kuznetsov, Akira Nakayama, Igor V. Abarenkov, Ilya I. Tupitsyn, Igor E. Gabis, Kohei Uosaki, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. C, <b>122<\/b>, 11096-11108 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(200)<\/td>\n<td>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<br \/>\nRaman K. Singh, Takeshi Iwasa, and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem., <b>39<\/b>, 1878-1889 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(199)<\/td>\n<td>Different Photoisomerization Routes Found in the Structural Isomers of Hydroxy Methylcinnamate<br \/>\nSin-nosuke Kinoshita, Yasunori Miyazaki, Masataka Sumida, Yuuki Onitsuka, Hiroshi Kohguchi, Yoshiya Inokuchi, Nobuyuki Akai, Takafumi Shiraogawa, Masahiro Ehara, Kaoru Yamazaki, Yu Harabuchi, Satoshi Maeda, Tetsuya Taketsugu, and Takayuki Ebata<br \/>\nPhys. Chem. Chem. Phys., <b>20<\/b>, 17583-17598 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(198)<\/td>\n<td>Time-Dependent Density Functional Theory Study on Higher Low-Lying Excited States of Au<sub>25<\/sub>(SR)<sub>18<\/sub><sup>&#8211;<\/sup><br \/>\nMasanori Ebina, Takeshi Iwasa, Yu Harabuchi, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. C, <b>122<\/b>, 4097-4104 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(197)<\/td>\n<td>Synthesis of armchair graphene nanoribbons from the 10,10&#8242;-dibromo-9,9&#8242;-bianthracene molecules on Ag(111): the role of organometallic intermediates<br \/>\nKonstantin A. Simonov, Alexander V. Generalov, Alexander S. Vinogradov, Gleb I. Svirskiy, Attilio A. Cafolla, Cormac McGuinness, Tetsuya Taketsugu, Andrey Lyalin, Nils M\u00e5rtensson, and Alexei B. Preobrajenski<br \/>\nScientific Reports, <b>8<\/b>, 3506 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(196)<\/td>\n<td>All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects<br \/>\nYusuke Kondo, Masato Kobayashi, Tomoko Akama, Takeshi Noro, and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem., <b>39<\/b>, 964-972 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(195)<\/td>\n<td>Automated error control in divide-and-conquer self-consistent field calculations<br \/>\nMasato Kobayashi, Toshikazu Fujimori, and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem., <b>39<\/b>, 909-916 (2018). (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(194)<\/td>\n<td>Twist of C=C Bond Plays a Crucial Role for Quenching of AIE-Active Tetraphenylethene Derivatives in Solution<br \/>\nKenta Kokado, Takashi Machida, Takeshi Iwasa, Tetsuya Taketsugu, and Kazuki Sada<br \/>\nJ. Phys. Chem. C, <b>122<\/b>, 245\u2013251 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(193)<\/td>\n<td>Analyses of trajectory on-the-fly based on the global reaction route map<br \/>\nTakuro Tsutsumi, Yu Harabuchi, Yuriko Ono, Satoshi Maeda, and Tetsuya Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>20<\/b>, 1364-1372 (2018). (selected as 2018 PCCP HOT Articles)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(192)<\/td>\n<td>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<br \/>\nAyako Furuhama, Takashi Imamura, Satoshi Maeda, and Tetsuya Taketsugu<br \/>\nChem. Phys. Lett., <b>692<\/b>, 111-116 (2018).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(191)<\/td>\n<td>Fundamental peak disappears upon binding of noble gas: a case of vibrational spectrum of PtCO in argon matrix<br \/>\nYuriko Ono, Kiyoshi Yagi, Toshiyuki Takayanagi, and Tetsuya 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\">(190)<\/td>\n<td>Oxygen Reduction Reaction Catalyzed by Small Gold Cluster on h-BN\/Au(111) Support<br \/>\nAndrey Lyalin, Kohei Uosaki, and Tetsuya Taketsugu<br \/>\nElectrocatalysis, <b>9<\/b>, 182-188 (2018).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2017\" name=\"mb2017\"><\/a><br \/>\n<h3>2017<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(189)<\/td>\n<td>Optical readout of hydrogen storage in films of Au and Pd<br \/>\nYoshiaki Nishijima, Shogo Shimizu, Keisuke Kurihara, Yoshikazu Hashimoto, Hajime Takahashi, Armandas Balcytis, Gediminas Seniutinas, Shinji Okazaki, Jurga Juodkazyte, Takeshi Iwasa, Tetsuya Taketsugu, Yoriko Tominaga, Saulius Juodkazis<br \/>\nOptics Express, <b>25<\/b>, 24081-24092 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(188)<\/td>\n<td>Solvent Effect on the Excited-State Double Proton Transfer Mechanism in 7-Azaindole Dimer: A TDDFT Study with Polarizable Continuum Model<br \/>\nXue-fang Yu, Shohei Yamazaki, and Tetsuya Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <b>19<\/b>, 23289-23301 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(187)<\/td>\n<td>Excess Charge Driven Dissociative Hydrogen Adsorption on Ti<sub>2<\/sub>O<sub>4<\/sub><sup>\u02c9<\/sup><br \/>\nXiaowei Song, Matias R. Fagiani, Sreekanta Debnath, Min Gao, Satoshi Maeda, Tetsuya Taketsugu, Sandy Gewinner, Wieland Sch\u00f6llkopf, Knut R. Asmis, and Andrey Lyalin<br \/>\nPhys. Chem. Chem. Phys., <b>19<\/b>, 23154-23161 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(186)<\/td>\n<td>Enhanced Luminescence of Asymmetrical Seven-coordinate Eu<sup>III<\/sup> Complexes Including LMCT Perturbation<br \/>\nKei Yanagisawa, Yuichi Kitagawa, Takayuki Nakanishi, Tomohiro Seki, Tomoko Akama, Masato Kobayashi, Tetsuya Taketsugu, Hajime Ito, Koji Fushimi, and Yasuchika Hasegawa<br \/>\nEur. J. Inorg. Chem., <b>2017<\/b>, 3843\u20133848 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(185)<\/td>\n<td>Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon<br \/>\nMakito Takagi, Tetsuya Taketsugu, Hiori Kino, Yoshitaka Tateyama, Kiyoyuki Terakura, and Satoshi Maeda<br \/>\nPhys. Rev. B, <b>95<\/b>, 184110 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(184)<\/td>\n<td>A Luminescent Mechanochromic 9-Anthryl Gold(I) Isocyanide Complex with an Emission Maximum at 900 nm after Mechanical Stimulation<br \/>\nTomohiro Seki, Noriaki Tokodai, Shun Omagari, Takayuki Nakanishi, Yasuchika Hasegawa, Takeshi Iwasa, Tetsuya Taketsugu, and Hajime Ito<br \/>\nJ. Am. Chem. Soc. (Communication), <b>139<\/b>, 6514\u20136517 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(183)<\/td>\n<td>Autocatalytic Cycle in Autoxidation of Triethylborane<br \/>\nRyohei Uematsu, Chihiro Saka, Yosuke Sumiya, Tomoya Ichino, Tetsuya Taketsugu, and Satoshi Maeda<br \/>\nChem. Commun., <b>53<\/b>, 7302-7305 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(182)<\/td>\n<td>Exploring the Full Catalytic Cycle of Rhodium(I)BINAP-Catalysed Isomerisation of Allylic Amines: A Graph Theory Approach for Path Optimisation<br \/>\nTakayoshi Yoshimura, Satoshi Maeda, Tetsuya Taketsugu, Masaya Sawamura, Keiji Morokuma, and Seiji Mori<br \/>\nChemical Science, <b>8<\/b>, 4475\u20134488 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(181)<\/td>\n<td>Transition-Metal-Free Boryl Substitution using Silylboranes and Alkoxy Bases<br \/>\nEiji Yamamoto, Satoshi Maeda, Tetsuya Taketsugu, and Hajime Ito<br \/>\nSynlett, <b>28<\/b>, 1258-1267 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(180)<\/td>\n<td>Combined Gradient Projection \/ Single Component Artificial Force Induced Reaction (GP\/SC-AFIR) Method for an Efficient Search of Minimum Energy Conical Intersection (MECI) Geometries<br \/>\nYu Harabuchi, Tetsuya Taketsugu, and Satoshi Maeda<br \/>\nChem. Phys. Lett., <b>674<\/b>, 141\u2013145 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(179)<\/td>\n<td>Two-Dimensional Corrugated Porous Carbon-, Nitrogen-Framework\/Metal Heterojunction for Efficient Multi-Electron Transfer Processes with Controlled Kinetics<br \/>\nKen Sakaushi, Andrey Lyalin, Satoshi Tominaka, Tetsuya Taketsugu, and Kohei Uosaki<br \/>\nACS Nano, <b>11<\/b>, 1770-1779 (2017). (press release)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(178)<\/td>\n<td>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<br \/>\nAndrey Lyalin, Ken-Ichi Shimizu, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. C, <b>121<\/b>, 3488\u20133495 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(177)<\/td>\n<td>Isomerization in Gold Clusters upon O<sub>2<\/sub> Adsorption<br \/>\nMin Gao, Daisuke Horita, Yuriko Ono, Andrey Lyalin, Satoshi Maeda, and Tetsuya 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\">(176)<\/td>\n<td>Full Rate Constant Matrix Contraction Method for Obtaining Branching Ratio of Unimolecular Decomposition<br \/>\nYosuke Sumiya, Tetsuya Taketsugu, and Satoshi Maeda<br \/>\nJ. Comput. Chem., <b>38<\/b>, 101-109 (2017).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(175)<\/td>\n<td>Atomically thin hexagonal boron nitride nanofilm for Cu protection: The importance of film perfection<br \/>\nMajharul Haque Khan, Sina S. Jamali, Andrey Lyalin, Paul J. Molino, Lei Jiang, Hua Kun Liu, Tetsuya Taketsugu, and Zhenguo Huang<br \/>\nAdv. Mater., <b>29<\/b>, 1603937 (2017).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2016\" name=\"mb2016\"><\/a><br \/>\n<h3>2016<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(174)<\/td>\n<td>Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1&#8242;-Dimethylstilbene Upon S<sub>0<\/sub> \u2192 S<sub>1<\/sub> Excitation<br \/>\nYu Harabuchi, Rina Yamamoto, Satoshi Maeda, Satoshi Takeuchi, Tahei Tahara, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. A, <b>120<\/b>, 8804\u20138812 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(173)<\/td>\n<td>Ab initio Molecular Dynamics Study of H<sub>2<\/sub> Formation Inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule<br \/>\nTakako Kudo, Tetsuya Taketsugu, and Mark 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\">(172)<\/td>\n<td>Catalytic Hydrogenation of Carbon Dioxide with Ammonia-Borane by Pincer-type Phosphorus Compound: A Theoretical Prediction<br \/>\nGuixiang Zeng, Satoshi Maeda, Tetsuya Taketsugu, and Shigeyoshi Sakaki<br \/>\nJ. Am. Chem. Soc. (Communication), <b>138<\/b>, 13481\u201313484 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(171)<\/td>\n<td>Multi-Step Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens<br \/>\nKaoru Yamazaki, Yasunori Miyazaki, Yu Harabuchi, Tetsuya Taketsugu, Satoshi Maeda, Yoshiya Inokuchi, Shin-nosuke Kinoshita, Masataka Sumida, Yuuki Onitsuka, Hiroshi Kohguchi, Masahiro Ehara, and Takayuki Ebata<br \/>\nJ. Phys. Chem. Lett., <b>7<\/b>, 4001-4007 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(170)<\/td>\n<td>Highly Efficient Electrochemical Hydrogen Evolution Reaction at Insulating Boron Nitride Nanosheet on Inert Gold Substrate<br \/>\nKohei Uosaki, Ganesan Elumalai, Hung Cuong Dinh, Andrey Lyalin, Tetsuya Taketsugu, and Hidenori Noguchi<br \/>\nScientific Reports, <b>6<\/b>, 32217 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(169)<\/td>\n<td>Divide-and-Conquer Hartree\u2013Fock\u2013Bogoliubov Method and Its Application to Conjugated Diradical Systems<br \/>\nMasato Kobayashi and Tetsuya Taketsugu<br \/>\nChem. Lett., <b>45<\/b>, 1268-1270 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(168)<\/td>\n<td>Structural dynamics of photochemical reactions probed by time-resolved photoelectron spectroscopy using high harmonic pulse<br \/>\nRyo Iikubo, Taro Sekikawa, Yu Harabuchi, and Tetsuya Taketsugu<br \/>\nFaraday Discuss., <b>194<\/b>, 147-160 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(167)<\/td>\n<td>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<br \/>\nKenichiro Saita, Yu Harabuchi, Tetsuya Taketsugu, Osamu Ishitani, and Satoshi Maeda<br \/>\nPhys. Chem. Chem. Phys., <b>18<\/b>, 17557-17564 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(166)<\/td>\n<td>When inert becomes active: fascinating route for catalyst design<br \/>\nAndrey Lyalin, Min Gao, and Tetsuya Taketsugu<br \/>\nChem. Rec., <b>16<\/b>, 2324\u20132337 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(165)<\/td>\n<td>Theoretical Study of Hydrogenation Catalysis of Phosphorus Compound and Prediction of Catalyst with High Activity and Wide Application Scope<br \/>\nGuixiang Zeng, Satoshi Maeda, Tetsuya Taketsugu, and Shigeyoshi Sakaki<br \/>\nACS Catal., <b>6<\/b>, 4859\u20134870 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(164)<\/td>\n<td>Arti\ufb01cial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces<br \/>\nSatoshi Maeda, Yu Harabuchi, Makito Takagi, Tetsuya Taketsugu, and Keiji Morokuma<br \/>\nChem. Rec., <b>16<\/b>, 2232\u20132248 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(163)<\/td>\n<td>Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes Dibenzofuran Fluorescent?<br \/>\nYu Harabuchi, Tetsuya Taketsugu, and Satoshi Maeda,<br \/>\nChem. Lett., <b>45<\/b>, 940-942 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(162)<\/td>\n<td>Core-Structure-Dependent Luminescence of Thiolato-Bridged Copper(I) Cluster Complexes<br \/>\nKotaro Shimada, Atsushi Kobayashi, Yuriko Ono, Hiroki Ohara, Tatsuya Hasegawa, Tetsuya Taketsugu, Eri Sakuda, Soichiro Akagi, Noboru Kitamura, and Masako 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=\"10pt\">(161)<\/td>\n<td>Exploring the Mechanism of Ultrafast Intersystem Crossing in Re(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics<br \/>\nYu Harabuchi, Julien Eng, Etienne Gindensperger, Tetsuya Taketsugu, Satoshi Maeda, and Chantal Daniel<br \/>\nJ. Chem. Theory Comput., <b>12<\/b>, 2335\u20132345 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(160)<\/td>\n<td>Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy<br \/>\nTakeshi Iwasa, Masato Takenaka, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <b>144<\/b>, 12416 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(159)<\/td>\n<td>Long Range Functionalization of h-BN Monolayer by Carbon Doping<br \/>\nMin Gao, Masashi Adachi, Andrey Lyalin, and Tetsuya 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=\"10pt\">(158)<\/td>\n<td>Gold Nanoparticle Decoration of Insulating Boron Nitride Nanosheet on Inert Gold Electrode Towards an Efficient Electrocatalyst for the Reduction of Oxygen to Water<br \/>\nGanesan Elumalai, Hidenori Noguchi, Andrey Lyalin, Tetsuya Taketsugu, and Kohei Uosaki<br \/>\nElectrochemistry Communications, <b>66<\/b> 53\u201357 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(157)<\/td>\n<td>Spin-orbit coupling effects on low-lying electronic states of PtCN\/PtNC and PdCN\/PdNC<br \/>\nYuriko Ono, Yusuke Kondo, Masato Kobayashi, and Tetsuya Taketsugu<br \/>\nChem. Lett., <b>45<\/b>, 478-480 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(156)<\/td>\n<td>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<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 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(155)<\/td>\n<td>Deciphering Time Scale Hierarchy in Reaction Networks<br \/>\nYutaka Nagahata, Satoshi Maeda, Hiroshi Teramoto, Takashi Horiyama, Tetsuya Taketsugu, and Tamiki Komatsuzaki<br \/>\nJ. Phys. Chem. B, <b>120<\/b>, 1961\u20131971 (2016).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(154)<\/td>\n<td>Contrasting ring-opening propensities in UV-excited \u03b1-pyrone and coumarin<br \/>\nDaniel Murdock, Rebecca A. Ingle, Igor V. Sazanovich, Ian P. Clark, Yu Harabuchi, Tetsuya Taketsugu, Satoshi 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=\"10pt\">(153)<\/td>\n<td>Non-Totally Symmetric Trifurcation of an SN2 Reaction Pathway<br \/>\nYu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu, Kristopher Keipert, and Mark S. Gordon<br \/>\nJ. Comput. Chem., <b>37<\/b>, 487-493 (2016). (front cover)<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2015\" name=\"mb2015\"><\/a><br \/>\n<h3>2015<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(152)<\/td>\n<td>Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement<br \/>\nYosuke Sumiya, Yutaka Nagahata, Tamiki Komatsuzaki, Tetsuya Taketsugu, and Satoshi Maeda<br \/>\nJ. Phys. Chem. A, <b>119<\/b>, 11641-11649 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(151)<\/td>\n<td>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)]<br \/>\nYu Harabuchi, Yuriko Ono, Satoshi Maeda, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <b>143<\/b>, 177102 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(150)<\/td>\n<td>From Graphene Nanoribbons on Cu (111) to Nanographene on Cu (110): Critical Role of Substrate Structure in the Bottom-Up Fabrication Strategy<br \/>\nKonstantin A. Simonov, Nikolay A. Vinogradov, Alexander S. Vinogradov, Alexander V. Generalov, Elena M. Zagrebina, Gleb I. Svirskiy, Attilio A. Cafolla, Tomas Carpy, John P. Cunniffe, Tetsuya Taketsugu, Andrey Lyalin, Nils M\u00e5rtensson, and Alexei B. Preobrajenski<br \/>\nACS NANO, <b>9<\/b>, 8997-9011 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(149)<\/td>\n<td>Theoretical Study on the Ligand Coupling Reaction of Hypervalent Pentacoordinate Antimony Compounds<br \/>\nMasato Kobayashi, Yusuke Kuroda, Kin-ya Akiba, and Tetsuya Taketsugu<br \/>\nBull. Chem. Soc. Jpn., <b>88<\/b>, 1584-1590 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(148)<\/td>\n<td>Exploration of Minimum Energy Conical Intersection Structures of Small Polycyclic Aromatic Hydrocarbons: Impact on the Size Dependence of Fluorescence Quantum Yields<br \/>\nYu Harabuchi, Tetsuya Taketsugu, and Satoshi Maeda<br \/>\nPhys. Chem. Chem. Phys., <b>17<\/b>, 22561-22565 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(147)<\/td>\n<td>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<br \/>\nMasato Kobayashi and Tetsuya Taketsugu<br \/>\nTheo. Chem. Acc. (Special Issue for Festschrift in honor of P. R. Surj\u00e1n), <b>134<\/b>, 107 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(146)<\/td>\n<td>Seven-Coordinate Luminophores: Brilliant Luminescence of Lanthanide Complexes with C<sub>3v<\/sub> Geometrical Structures<br \/>\nKei Yanagisawa, Takayuki Nakanishi, Yuichi Kitagawa, Tomohiro Seki, Tomoko Akama, Masato Kobayashi, Tetsuya Taketsugu, Hajime Ito, Koji Fushimi, and Yasuchika Hasegawa<br \/>\nEur. J. Inorg. Chem., <b>2015<\/b>, 4769-4774 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(145)<\/td>\n<td valign=\"top\">Analyses of bifurcation of reaction pathways on a global reaction route map: a case study of gold cluster Au<sub>5<\/sub><br \/>\nYu Harabuchi, Yuriko Ono, Satoshi Maeda, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <b>143<\/b>, 014301 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(144)<\/td>\n<td valign=\"top\">Time-Resolved Photoelectron Spectroscopy of Dissociating 1,2-Butadiene Molecules by High Harmonic Pulses<br \/>\nRyo Iikubo, Takehisa Fujiwara, Taro Sekikawa, Yu Harabuchi, Sota Satoh, Tetsuya Taketsugu, and Yosuke Kayanuma<br \/>\nJ. Phys. Chem. Lett., <b>6<\/b>, 2463-2468 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(143)<\/td>\n<td valign=\"top\">Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies<br \/>\nRyohei Uematsu, Eiji Yamamoto, Satoshi Maeda, Hajime Ito, and Tetsuya Taketsugu<br \/>\nJ. Am. Chem. Soc., <b>137<\/b>, 4090\u20134099 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(142)<\/td>\n<td>From Roaming Atoms to Hopping Surfaces: Mapping out Global Reaction Routes in Photochemistry<br \/>\nSatoshi Maeda, Tetsuya Taketsugu, Koichi Ohno, and Keiji Morokuma<br \/>\nJ. Am. Chem. Soc. (Perspective), <b>137<\/b>, 3433-3445 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(141)<\/td>\n<td valign=\"top\">Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation<br \/>\nKeisuke Niimi, Tetsuya Taketsugu, and Akira Nakayama<br \/>\nPhys. Chem. Chem. Phys., <b>17<\/b>, 7872-7880 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(140)<\/td>\n<td valign=\"top\">Reactivity of Gold Clusters in the Regime of Structural Fluxionality<br \/>\nMin Gao, Andrey Lyalin, Makito Takagi, Satoshi Maeda, and Tetsuya 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=\"10%\">(139)<\/td>\n<td valign=\"top\">HXeI and HXeH in Ar, Kr, and Xe Matrices: Experiment and Simulation<br \/>\nCheng Zhu, Keisuke Niimi, Tetsuya Taketsugu, Masashi Tsuge, Akira Nakayama, and Leonid Khriachtchev<br \/>\nJ. Chem. Phys., <b>142<\/b>, 054305 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(138)<\/td>\n<td valign=\"top\">Assessment of Density Functionals for the Estimation of Enthalpies of Formation, Barrier Heights, and Ionization Potentials of Selected C1-C5 Oxygenates<br \/>\nAhmed M. El-Nahas, John M. Simmie, Ahmed H. Mangood, Kimihiko Hirao, Jong-Won Song, Mark A. Watson, Tetsuya Taketsugu, and Nobuaki 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=\"10pt\">(137)<\/td>\n<td>Synthesis of Yellow and Red Fluorescent 1,3a,6a-Triazapentalene and Theoretical Investigation of Optical Properties<br \/>\nKosuke Namba, Ayumi Osawa, Akira Nakayama, Akane Mera, Fumi Tano, Yoshiro Chuman, Eri Sakuda, Tetsuya Taketsugu, Kazuyasu Sakaguchi, Noboru Kitamura, Keiji Tanino<br \/>\nChemical Science, <b>6<\/b>, 1083-1093 (2015).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(136)<\/td>\n<td>Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search<br \/>\nSatoshi Maeda, Yu Harabuchi, Yuriko Ono, Tetsuya Taketsugu, and Keiji 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=\"mb2014\" name=\"mb2014\"><\/a><br \/>\n<h3>2014<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10pt\">(135)<\/td>\n<td>Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region<br \/>\nSatoshi Maeda, Yu Harabuchi, Tetsuya Taketsugu, and Keiji Morokuma<br \/>\nJ. Phys. Chem. A (David R. Yarkony Festschrift special issue), <b>118<\/b>, 12050\u201312058 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(134)<\/td>\n<td>Quantum Chemical Investigations on the Nonradiative Deactivation Pathways of Cytosine Derivatives<br \/>\nAkira Nakayama, Shohei Yamazaki, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>118<\/strong>, 9429\u20139437 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(133)<\/td>\n<td>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<br \/>\nYu Harabuchi, Kristopher Keipert, Federico Zahariev, Tetsuya Taketsugu, and Mark S. Gordon<br \/>\nJ. Phys. Chem. A (David R. Yarkony Festschrift special issue), <b>118<\/b>, 11987\u201311998 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(132)<\/td>\n<td>Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces<br \/>\nSatoshi Maeda, Tetsuya Taketsugu, Keiji Morokuma, and Koichi 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=\"10pt\">(131)<\/td>\n<td>Ultrafast Relaxation Dynamics in <i>trans<\/i>-1,3-Butadiene Studied by Time-Resolved Photoelectron Spectroscopy with High Harmonic Pulses<br \/>\nAyumu Makida, Hironori Igarashi, Takehisa Fujiwara, Taro Sekikawa, Yu Harabuchi, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. Lett., <strong>5<\/strong>, 1760\u20131765 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(130)<\/td>\n<td>Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction &#8211; Theoretical suggestion and experimental proof<br \/>\nKohei Uosaki, Ganesan Elumalai, Hidenori Noguchi, Takuya Masuda, Andrey Lyalin, Akira Nakayama, and Tetsuya 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=\"10pt\">(129)<\/td>\n<td>Catalytic Transfer Hydrogenation by Trivalent Phosphorus Compound: Phosphorus-Ligand Cooperation Pathway or PIII\/PV Redox Pathway?<br \/>\nGuixiang Zeng, Satoshi Maeda, Tetsuya Taketsugu, and Shigeyoshi Sakaki<br \/>\nAngew. Chem. Int. Ed., <strong>53<\/strong>, 4633-4637 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10pt\">(128)<\/td>\n<td>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<br \/>\nMin Gao, Andrey Lyalin, Satoshi Maeda, and Tetsuya Taketsugu<br \/>\nJ. Chem. Theory Comput., <strong>10<\/strong>, 1623-1630 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(127)<\/td>\n<td>Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN<br \/>\nAndrey Lyalin, Akira Nakayama, Kohei Uosaki, and Tetsuya Taketsugu<br \/>\nTopics in Catalysis (the special issue devoted to ISHHC-16), <strong>57<\/strong>, 1032-1041 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(126)<\/td>\n<td>Ab Initio Studies on the Photophysics of Uric Acid and its Monohydrates: Role of the Water Molecule<br \/>\nShohei Yamazaki, Shu-hei Urashima, Hiroyuki Saigusa, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>118<\/strong>, 1132-1141 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(125)<\/td>\n<td>Vibrational Shifts of HXeCl in Matrix Environments<br \/>\nKeisuke Niimi, Akira Nakayama, Yuriko Ono, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>118<\/strong>, 380-387 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(124)<\/td>\n<td>Direct Pathway for Water Gas Shift Reaction in Gas Phase<br \/>\nYu Harabuchi, Satoshi Maeda, Tetsuya Taketsugu, and Koichi Ohno<br \/>\nChem. Lett., <strong>43<\/strong>, 193-195 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(123)<\/td>\n<td>Exploring Transition State Structures for Intramolecular Pathways by the Artificial Force Induced Reaction (AFIR) Method<br \/>\nSatoshi Maeda, Tetsuya Taketsugu, and Keiji Morokuma<br \/>\nJ. Comput. Chem., <strong>35<\/strong>, 166-173 (2014).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(122)<\/td>\n<td>Multiple Reaction Pathways Operating in the Mechanism of Vinylogous Mannich-type Reaction Activated by a Water Molecule<br \/>\nRyohei Uematsu, Satoshi Maeda, and Tetsuya Taketsugu<br \/>\nChem. Asian J., <strong>9<\/strong>, 305-312 (2014).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2013\" name=\"mb2013\"><\/a><br \/>\n<h3>2013<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(121)<\/td>\n<td>Solvent Effects on the Ultrafast Nonradiative Deactivation Mechanisms of Thymine in Aqueous Solution: Excited-State QM\/MM Molecular Dynamics Simulations<br \/>\nAkira Nakayama, Gaku Arai, Shohei Yamazaki, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <strong>139<\/strong>, 214304 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(120)<\/td>\n<td>Functionalization of Monolayer h-BN by a Metal Support for the Oxygen Reduction Reaction<br \/>\nAndrey Lyalin, Akira Nakayama, Kohei Uosaki, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. C., <strong>117<\/strong>, 21359-21370 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(119)<\/td>\n<td>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<br \/>\nYu Harabuchi, Satoshi Maeda, Tetsuya Taketsugu, Noriyuki Minezawa, and Keiji Morokuma<br \/>\nJ. Chem. Theory Comput., <strong>9<\/strong>, 4116-4123 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(118)<\/td>\n<td>Photophysics of Cytosine Tautomers: New Insights into the Nonradiative Decay Mechanisms from MS-CASPT2 Potential Energy Calculations and Excited-state Molecular Dynamics Simulations<br \/>\nAkira Nakayama, Yu Harabuchi, Shohei Yamazaki, and Tetsuya Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <strong>15<\/strong>, 12322-12339 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(117)<\/td>\n<td>Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paterno-Buchi Reaction<br \/>\nSatoshi Maeda, Tetsuya Taketsugu, and Keiji 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=\"10%\">(116)<\/td>\n<td>Nonprecious-metal-assisted Photochemical Hydrogen Production from ortho-Phenylenediamine<br \/>\nTakeshi Matsumoto, Ho-Chol Chang, Masanori Wakizaka, Sho Ueno, Atsushi Kobayashi, Akira Nakayama, Tetsuya Taketsugu, and Masako Kato<br \/>\nJ. Am. Chem. Soc., <strong>135<\/strong>, 8646-8654 (2013). (front cover)<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(115)<\/td>\n<td>A multireference perturbation study of the NN stretching frequency of trans-azobenzene in n\u03c0* excitation and an implication for the photoisomerization mechanism<br \/>\nYu Harabuchi, Moe Ishii, Akira Nakayama, Takeshi Noro, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <strong>138<\/strong>, 064305 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(114)<\/td>\n<td>CO oxidation on h-BN supported Au atom<br \/>\nMin Gao, Andrey Lyalin, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys.,<strong>138<\/strong>, 034701 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(113)<\/td>\n<td>Theoretical Prediction for Hexagonal BN Based Nanomaterials as Electrocatalyst for Oxygen Reduction Reaction<br \/>\nAndrey Lyalin, Akira Nakayama, Kohei Uosaki, and Tetsuya Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <strong>15<\/strong>, 2809 &#8211; 2820 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(112)<\/td>\n<td>Crystal Structure of Ruthenium Phthalocyanine with Di-Axial Monoatomic Ligand: Bis(triphenylphosphine)iminium Dichloro(phthalocyaninato(2-)) ruthenium(III)<br \/>\nDerrick Ethelbhert Yu, Akira Kikuchi, Tetsuya Taketsugu and Tamotsu Inabe<br \/>\nJ. Chem., <strong>2013<\/strong>, 486318 (2013).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(111)<\/td>\n<td>Oxygen Activation and Dissociation on h-BN Supported Au Atoms<br \/>\nMin Gao, Andrey Lyalin, and Tetsuya 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=\"mb2012\" name=\"mb2012\"><\/a><br \/>\n<h3>2012<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(110)<\/td>\n<td>Theoretical study on water-mediated excited-state multiple proton transfer in 7-azaindole: Significance of hydrogen bond rearrangement<br \/>\nXue-fang Yu, Shohei Yamazaki, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>116<\/strong>, 10566-10573 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(109)<\/td>\n<td>Trifurcation of the Reaction Pathway<br \/>\nYu Harabuchi, Akira Nakayama, and Tetsuya Taketsugu<br \/>\nComp. Theo. Chem., <strong>1000<\/strong>, 70-74 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(108)<\/td>\n<td>Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction in Combination with ONIOM and Microiteration<br \/>\nSatoshi Maeda, Erika Abe, Miho Hatanaka, Tetsuya Taketsugu, and Keiji 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=\"10%\">(107)<\/td>\n<td>Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited State Roaming<br \/>\nSatoshi Maeda, Tetsuya Taketsugu, and Keiji Morokuma<br \/>\nJ. Phys. Chem. Lett., <strong>3<\/strong>, 1900-1907 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(106)<\/td>\n<td>Ab initio prediction of vibrational states of the HeCuF helium-containing complex<br \/>\nTomokazu Tanaka, Toshiyuki Takayanagi, Tetsuya Taketsugu, and Yuriko Ono<br \/>\nChem. Phys. Lett., <strong>539-540<\/strong>, 15-18 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(105)<\/td>\n<td>Photoreaction channels of the guanine-cytosine base pair explored by long-range corrected TDDFT calculations<br \/>\nShohei Yamazaki and Tetsuya Taketsugu<br \/>\nPhys. Chem. Chem. Phys., <strong>14<\/strong>, 8866-8877 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(104)<\/td>\n<td>Catalytic Activity of Au and Au<sub>2<\/sub> on h-BN Surface: Adsorption and Activation of O<sub>2<\/sub><br \/>\nMin Gao, Andrey Lyalin, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. C, <strong>116<\/strong>, 9054-9062 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(103)<\/td>\n<td>Theoretical Study of the Excited-State Double Proton Transfer in the (3-Methyl-7-Azaindole)-(7-Azaindole) Heterodimer<br \/>\nXue-fang Yu, Shohei Yamazaki, and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem., <strong>33<\/strong>, 1701-1708 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(102)<\/td>\n<td>Femtosecond Fluorescence Study of the Reaction Pathways and Nature of the Reactive S1 State of Cis-Stilbene<br \/>\nTakumi Nakamura, Satoshi Takeuchi, Tetsuya Taketsugu, and Tahei Tahara<br \/>\nPhys. Chem. Chem. Phys., <strong>14<\/strong>, 6218-6225 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(101)<\/td>\n<td>Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices<br \/>\nAkira Nakayama, Keisuke Niimi, Yuriko Ono, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <strong>136<\/strong>, 054506 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(100)<\/td>\n<td>Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil: A Comparative Ab Initio Study<br \/>\nShohei Yamazaki and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. A., <strong>116<\/strong>, 491-503 (2012).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(99)<\/td>\n<td>Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules<br \/>\nYusuke Ootani and Tetsuya Taketsugu<br \/>\nJ. Comput. Chem., <strong>33<\/strong>, 60-65 (2012).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2011\" name=\"mb2011\"><\/a><br \/>\n<h3>2011<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(98)<\/td>\n<td>Role of the support effects on the catalytic activity of gold clusters: A density functional theory study<br \/>\nMin Gao, Andrey Lyalin, and Tetsuya Taketsugu<br \/>\nCatalysts (special issue on Gold Catalysts), <strong>1<\/strong>, 18-39 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(97)<\/td>\n<td>Ultrafast Nonradiative Decay of Electronically Excited States of Malachite Green: ab initio Calculations<br \/>\nAkira Nakayama and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>115<\/strong>, 8808-8815 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(96)<\/td>\n<td>A Significant Role of the Totally Symmetric Valley-Ridge Inflection Point in the Bifurcating Reaction Pathway<br \/>\nYu Harabuchi and Tetsuya Taketsugu<br \/>\nTheo. Chem. Acc. (Prof. Nagase issue), <strong>130<\/strong>, 305-315 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(95)<\/td>\n<td>Concerted or Stepwise Mechanism? CASPT2 and LC-TDDFT Study of the Excited-State Double Proton Transfer in the 7-Azaindole Dimer<br \/>\nXue-fang Yu, Shohei Yamazaki, and Tetsuya Taketsugu<br \/>\nJ. Chem. Theory Comput., <strong>7<\/strong>, 1006-1015 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(94)<\/td>\n<td>Thermal Decomposition of 2-Butanol as a Potential Nonfossil Fuel: A Computational Study<br \/>\nAhmed M El-Nahas, Ahmed H. Mangood, Hikaru Takeuchi, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>115<\/strong>, 2837-2846 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(93)<\/td>\n<td>Ab Initio Molecular Dynamics Study of the H<sub>2<\/sub> Formation Inside POSS Compounds<br \/>\nTakako Kudo, Tetsuya Taketsugu and Mark S. Gordon<br \/>\nJ. Phys. Chem. A, <strong>115<\/strong>, 2679-2691 (2011).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(92)<\/td>\n<td>A computational investigation of H<sub>2<\/sub> adsorption and dissociation on Au nanoparticles supported on TiO<sub>2<\/sub> surface<br \/>\nAndrey Lyalin and Tetsuya Taketsugu<br \/>\nFaraday Discussions, <strong>152<\/strong>, 185-201 (2011).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2010\" name=\"mb2010\"><\/a><br \/>\n<h3>2010<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(91)<\/td>\n<td>Reactant Promoted Oxygen Dissociation on Gold Clusters<br \/>\nAndrey Lyalin and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. Lett., <strong>1<\/strong>, 1752-1757 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(90)<\/td>\n<td>Formation of the Pd atomic chain in hydrogen atmosphere<br \/>\nManabu Kiguchi, Kunio Hashimoto, Yuriko Ono, Tetsuya Taketsugu, and Kei Murakoshi<br \/>\nPhys. Rev. B, <strong>81<\/strong>, 195401 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(89)<\/td>\n<td>Ab Initio Study of Xe Adsorption on Graphene<br \/>\nLi Sheng, Yuriko Ono, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. C, <strong>114<\/strong>, 3544-3548 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(88)<\/td>\n<td>Adsorption of Ethylene on Neutral, Anionic and Cationic Gold Clusters<br \/>\nAndrey Lyalin and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. C, <strong>114<\/strong>, 2484-2493 (2010).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(87)<\/td>\n<td>Theoretical study of Ar-MCO (M = Pd, Pt)<br \/>\nYuriko Taketsugu, Takeshi Noro, and Tetsuya Taketsugu<br \/>\nChem. Phys. Lett., <strong>484<\/strong>, 139-143 (2010).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2009\" name=\"mb2009\"><\/a><br \/>\n<h3>2009<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(86)<\/td>\n<td>Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the n\u03c0* state<br \/>\nYusuke Ootani, Kiminori Satoh, Akira Nakayama, Takeshi Noro, and Tetsuya Taketsugu J. Chem. Phys., <strong>131<\/strong>, 194306 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(85)<\/td>\n<td>Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface<br \/>\nAkira Nakayama, Tetsuya Taketsugu, and Motoyuki Shiga<br \/>\nChem. Lett., <strong>38<\/strong>, 976-977 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(84)<\/td>\n<td>Cooperative adsorption of O<sub>2<\/sub> and C<sub>2<\/sub>H<sub>4<\/sub> on small gold clusters<br \/>\nAndrey Lyalin and Teteuya Taketsugu<br \/>\nJ. Phys. Chem. C (Letter), <strong>113<\/strong>, 12930-12934 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(83)<\/td>\n<td>Nonequilibrium Green&#8217;s Function Study on the Electronic Structure and Transportation Behavior of the Conjugated Molecular Junction: Terminal Connections and Intramolecular Connections<br \/>\nHongmei Liu, Wenbin Ni, Jianwei Zhao, Nan Wang, Yan Guo, Tetsuya Taketsugu, Manabu Kiguchi, and Kei Murakoshi<br \/>\nJ. Chem. Phys., <strong>130<\/strong>, 244501 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(82)<\/td>\n<td>Ab initio QM\/MM excited-state molecular dynamics study of coumarin 151 in water solution<br \/>\nDaisuke Kina, Pooja Arora, Akira Nakayama, Takeshi Noro, Mark S. Gordon, and Tetsuya 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=\"10%\">(81)<\/td>\n<td>Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface<br \/>\nAkira Nakayama, Nanami Seki, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <strong>130<\/strong>, 024107 (2009).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(80)<\/td>\n<td>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)<br \/>\nDerrick Ethelbhert C. Yu, Masaki Matsuda, Hiroyuki Tajima, Akira Kikuchi, Tetsuya Taketsugu, Noriaki Hanasaki, Toshio Naito, and Tamotsu Inabe<br \/>\nJ. Materials Chem., <strong>19<\/strong>, 718-723 (2009).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2008\" name=\"mb2008\"><\/a><br \/>\n<h3>2008<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(79)<\/td>\n<td>Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization<br \/>\nSatoshi Takeuchi, Sanford Ruhman, Takao Tsuneda, Mahito Chiba, Tetsuya Taketsugu, and Tahei Tahara<br \/>\nScience, <strong>322<\/strong>, 1073-1077 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(78)<\/td>\n<td>Path-integral molecular dynamics simulations of BeO embedded in helium clusters: Formation of the stable HeBeO complex<br \/>\nHaruki Motegi, Akira Kakizaki, Toshiyuki Takayanagi, Yuriko Taketsugu, Tetsuya Taketsugu, and Motoyuki Shiga<br \/>\nChem. Phys., <strong>354<\/strong>, 38-43 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(77)<\/td>\n<td>Ab initio QM\/MM molecular dynamics study on the excited state hydrogen transfer of 7-azaindole in water solution<br \/>\nDaisuke Kina, Akira Nakayama, Takeshi Noro, Tetsuya Taketsugu, and Mark S. Gordon<br \/>\nJ. Phys. Chem. A, <strong>112<\/strong>, 9675-9683 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(76)<\/td>\n<td>Accurate ab initio electronic structure calculations of the stable helium complex: HeBeO<br \/>\nToshiyuki Takayanagi, Haruki Motegi, Yuriko Taketsugu, and Tetsuya Taketsugu<br \/>\nChem. Phys. Lett., <strong>454<\/strong>, 1-6 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(75)<\/td>\n<td>Identification of the Matrix Shift: A Fingerprint for Neutral Neon Complex?<br \/>\nYuriko Taketsugu, Takeshi Noro, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>112<\/strong>, 1018-1023 (2008).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(74)<\/td>\n<td>An ab initio molecular dynamics study on the dissociative recombination of HD<sub>2<\/sub>O<sup>+<\/sup> + e<sup>&#8211;<\/sup><br \/>\nMegumi Kayanuma, Tetsuya Taketsugu, and Keisaku 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=\"mb2007\" name=\"mb2007\"><\/a><br \/>\n<h3>2007<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(73)<\/td>\n<td>Ab initio study of KN<br \/>\nKeisaku Ishii, Tetsuya Taketsugu, and Koichi Yamashita<br \/>\nJ. Chem. Phys., <strong>127<\/strong>, 194307 (2007).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(72)<\/td>\n<td>Theoretical study of the simplest Xe-containing molecule: HXeH<br \/>\nToshiyuki Takayanagi, Tomoko Asakura, Kenta Takahashi, Yuriko Taketsugu, Tetsuya Taketsugu, and Takeshi Noro<br \/>\nChem. Phys. Lett., <strong>446<\/strong>, 14-19 (2007).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(71)<\/td>\n<td>Fermi resonance in CO<sub>2<\/sub>: a combined electronic coupled-cluster and vibrational configuration-interaction prediction<br \/>\nValerie Rodriguez-Garcia, So Hirata, Kiyoshi Yagi, Kimihiko Hirao, Tetsuya Taketsugu, Igor Schweigert, and Mitsuo Tasumi<br \/>\nJ. Chem. Phys., <strong>126<\/strong>, 124303 (2007).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2006\" name=\"mb2006\"><\/a><br \/>\n<h3>2006<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(70)<\/td>\n<td>Theoretical prediction of noble gas compounds: Ng-Pd-Ng and Ng-Pt-Ng<br \/>\nYuriko Taketsugu, Tetsuya Taketsugu, and Takeshi Noro<br \/>\nJ. Chem. Phys., <strong>125<\/strong>, 154308 (10 pages) (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(69)<\/td>\n<td>Ab initio prediction of the spectroscopic constants of NaN: Another potential candidate for a new Na-bearing interstellar molecule<br \/>\nKeisaku Ishii, Tetsuya Taketsugu, and Koichi Yamashita<br \/>\nChem. Phys. Lett., <strong>427<\/strong>, 1-4 (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(68)<\/td>\n<td>Highly accurate potential energy and dipole moment surfaces for vibrational state calculations of methane<br \/>\nChikako Oyanagi, Kiyoshi Yagi, Tetsuya Taketsugu, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>124<\/strong>, 064311 (8 pages) (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(67)<\/td>\n<td>Ab initio surface hopping simulation on dissociative recombination of H<sub>3<\/sub>O<sup>+<\/sup><br \/>\nMegumi Kayanuma, Tetsuya Taketsugu, and Keisaku Ishii<br \/>\nChem. Phys. Lett, <strong>418<\/strong>, 511-518 (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(66)<\/td>\n<td>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<br \/>\nToshiyuki Takayanagi and Tetsuya Taketsugu<br \/>\nChem. Phys. Lett., <strong>417<\/strong>, 143-148 (2006).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(65)<\/td>\n<td>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<br \/>\nKeisaku Ishii, Asami Tajima, Tetsuya Taketsugu, and Koichi Yamashita<br \/>\nAstrophys. J., <strong>636<\/strong>, 927-931 (2006).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2005\" name=\"mb2005\"><\/a><br \/>\n<h3>2005<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(64)<\/td>\n<td>Ab initio prediction of spectroscopic constants of CaN in the lowest <sup>2<\/sup>\u03a0, <sup>4<\/sup>\u03a3<sup>&#8211;<\/sup>, <sup>2<\/sup>\u03a3<sup>&#8211;<\/sup>, and <sup>4<\/sup>\u03a0 electronic states: A potential candidate for the first calcium-bearing interstellar molecule<br \/>\nKeisaku Ishii and Tetsuya Taketsugu<br \/>\nAstrophys. J., <strong>634<\/strong>, L201-L204 (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(63)<\/td>\n<td>Theoretical study of Pt-Ng and Ng-Pt-Ng (Ng = Ar, Kr, Xe)<br \/>\nYuriko Ono, Tetsuya Taketsugu, and Takeshi Noro<br \/>\nJ. Chem. Phys., <strong>123<\/strong>, 204321 (5 pages) (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(62)<\/td>\n<td>An ab initio study of tunneling splittings in the water trimer<br \/>\nMariko Takahashi, Yumiko Watanabe, Tetsuya Taketsugu, and David J. Wales<br \/>\nJ. Chem. Phys., <strong>123<\/strong>, 044302 (7 pages) (2005).<br \/>\nVirtual Journal of Biological Physics Research, <strong>10<\/strong> (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(61)<\/td>\n<td>Ab initio prediction of spectroscopic constants of MgN in X<sup>4<\/sup>\u03a3<sup>&#8211;<\/sup> and a<sup>2<\/sup>\u03a0 electronic states: another potential candidate for a new Mg-bearing interstellar molecule<br \/>\nKeisaku Ishii and Tetsuya Taketsugu<br \/>\nAstrophys. J., <strong>626<\/strong>, L33-L35 (2005).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(60)<\/td>\n<td>A vibrational analysis of the 7-azaindole-water complex: anharmonicities using the quartic force field<br \/>\nTetsuya Taketsugu, Kiyoshi Yagi, and Mark 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=\"10%\">(59)<\/td>\n<td>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)<br \/>\nYuriko Ono and Tetsuya 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=\"10%\">(58)<\/td>\n<td>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<br \/>\nToshiyuki Takayanagi, Motoyuki Shiga, and Tetsuya Taketsugu<br \/>\nJ. Theo. &amp; Comp. Chem. (APCTCC issue), <strong>4<\/strong>, 197-207 (2005).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2004\" name=\"mb2004\"><\/a><br \/>\n<h3>2004<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(57)<\/td>\n<td>Effect of out-of-plane vibration on the hydrogen atom transfer reaction in malonaldehyde<br \/>\nKiyoshi Yagi, Gennady V. Mil&#8217;nikov, Tetsuya Taketsugu, Kimihiko Hirao, and Hiroki Nakamura<br \/>\nChem. Phys. Lett.,<strong> 397<\/strong>, 435-440 (2004).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(56)<\/td>\n<td>Kinetic measurements for the reactions of ozone with crotonaldehyde and its methyl derivatives and calculations of transition-state theory<br \/>\nKei Sato, Bjorn Klotz, Tetsuya Taketsugu, and Toshiyuki Takayanagi<br \/>\nPhys. Chem. Chem. Phys., <strong>6<\/strong>, 3969-3976 (2004).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(55)<\/td>\n<td>Ab initio vibrational state calculations with quartic force field: Applications to H<sub>2<\/sub>CO, C<sub>2<\/sub>H<sub>4<\/sub>, CH<sub>3<\/sub>OH, CH<sub>3<\/sub>CCH, and C<sub>6<\/sub>H<sub>6<\/sub><br \/>\nKiyoshi Yagi, Kimihiko Hirao, Tetsuya Taketsugu, Michael W. Schmidt, and Mark S. Gordon<br \/>\nJ. Chem. Phys., <strong>121<\/strong>, 1383-1389 (2004).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(54)<\/td>\n<td>The effect of fluorination: A crystallographic and computational study on mesogenic alkyl 4-[2-(perfluorooctyl)ethoxy]benzoates<br \/>\nMegumi Yano, Tetsuya Taketsugu, Kayako Hori, Hiroaki Okamoto, and Shunsuke Takenaka<br \/>\nChem. Eur. J., <strong>10<\/strong>, 3991-3999 (2004).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(53)<\/td>\n<td>Theoretical study of Ar-CoCO<br \/>\nYuriko Ono and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem. A, <strong>108<\/strong>, 5464-5467 (2004).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(52)<\/td>\n<td>The effect of spin-orbit coupling on fast neutral chemical reaction O(<sup>3<\/sup>P) + CH<sub>3<\/sub> -&gt; CH<sub>3<\/sub>O<br \/>\nKiyoshi Yagi, Toshiyuki Takayanagi, Tetsuya Taketsugu, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>120<\/strong>, 10395-10403 (2004).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(51)<\/td>\n<td>Ab initio direct trajectory simulation with nonadiabatic transitions on the dissociative recombination reaction of HCNH<sup>+<\/sup> + e<sup>&#8211;<\/sup> \u2192 HNC\/HCN + H<br \/>\nTetsuya Taketsugu, Asami Tajima, Keisaku Ishii, and Tsuneo Hirano<br \/>\nAstrophys. J., <strong>608<\/strong>, 323-329 (2004).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(50)<\/td>\n<td>Theoretical study of Ng-NiN<sub>2<\/sub>(Ng = Ar, Ne, He)<br \/>\nYuriko Ono and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <strong>120<\/strong>, 6035-6040 (2004).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(49)<\/td>\n<td>An ab initio study of tunneling splittings in the water dimer<br \/>\nYumiko Watanabe, Tetsuya Taketsugu, and David J. Wales<br \/>\nJ. Chem. Phys., <strong>120<\/strong>, 5993-5999 (2004).<br \/>\nVirtual Journal of Biological Physics Research, <strong>7<\/strong> (2004).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(48)<\/td>\n<td>Simple and accurate method to evaluate tunneling splitting in polyatomic molecules<br \/>\nGennady V. Mil&#8217;nikov, Kiyoshi Yagi, Tetsuya Taketsugu, Hiroki Nakamura, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>120<\/strong>, 5036-5045 (2004).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(47)<\/td>\n<td>Theoretical study of Ng-NiCO (Ng = Ar, Ne, He)<br \/>\nYuriko Ono and Tetsuya Taketsugu<br \/>\nChem. Phys. Lett., <strong>385<\/strong>, 85-91 (2004).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2003\" name=\"mb2003\"><\/a><br \/>\n<h3>2003<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(46)<\/td>\n<td>Theoretical determination of the spin-rovibronic spectrum of the A<sup>2<\/sup>\u03a0<br \/>\nTetsuya Taketsugu, Keisaku Ishii, and Stuart Carter<br \/>\nChem. Phys. Lett., <strong>380<\/strong>, 213-222 (2003).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(45)<\/td>\n<td>Tunneling splitting in polyatomic molecules: application to malonaldehyde<br \/>\nGennady V. Mil&#8217;nikov, Kiyoshi Yagi, Tetsuya Taketsugu, Hiroki Nakamura, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>119<\/strong>, 10-13 (2003).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(44)<\/td>\n<td>Theoretical study on the potential energy surfaces of CaNC and CaCN<br \/>\nKeisaku Ishii, Tetsuya Taketsugu, and Tsuneo Hirano<br \/>\nChem. Phys. Lett., <strong>374<\/strong>, 506-512 (2003).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(43)<\/td>\n<td>Ab initio potential energy surface for vibrational state calculations of H<sub>2<\/sub>CO<br \/>\nKiyoshi Yagi, Chikako Oyanagi, Tetsuya Taketsugu, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>118<\/strong>, 1653-1660 (2003).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2002\" name=\"mb2002\"><\/a><br \/>\n<h3>2002<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(42)<\/td>\n<td>Direct trajectory simulation on the growth of carbon nanotubes<br \/>\nYuko Kumeda, Tetsuya Taketsugu, and Tsuneo Hirano<br \/>\nChem. Phys. Lett., <strong>360<\/strong>, 149-154 (2002).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(41)<\/td>\n<td>Theoretical study of rearrangements in water dimer and trimer<br \/>\nTetsuya Taketsugu and David J. Wales<br \/>\nMol. Phys., <strong>100<\/strong>, 2793-2806 (2002).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(40)<\/td>\n<td>Multireference perturbation study of ClF<sub>4<\/sub><sup>+<\/sup><br \/>\nTetsuya Taketsugu and David J. Wales<br \/>\nPhys. Chem. Chem. Phys., <strong>4<\/strong>, 1722-1724 (2002).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(39)<\/td>\n<td>A new analytic form of ab initio potential energy function: an application to H<sub>2<\/sub>O<br \/>\nKiyoshi Yagi, Tetsuya Taketsugu, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>116<\/strong>, 3963-3966 (2002).<br \/>\nVirtual Journal of Biological Physics Research, <strong>3<\/strong> (2002).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2001\" name=\"mb2001\"><\/a><br \/>\n<h3>2001<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(38)<\/td>\n<td>Ab initio study of the ground and two low-lying electronic excited states of FeC<br \/>\nSachiko S. Itono, Tetsuya Taketsugu, Tsuneo Hirano, and Umpei Nagashima<br \/>\nJ. Chem. Phys., <strong>115<\/strong>, 11213-11220, (2001).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(37)<\/td>\n<td>Generation of full-dimensional potential energy surface of intramolecular hydrogen atom transfer in malonaldehyde and tunneling dynamics<br \/>\nKiyoshi Yagi, Tetsuya Taketsugu, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>115<\/strong>, 10647-10655 (2001).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(36)<\/td>\n<td>A variational determination of spin-rovibronic energy levels of MgNC in the A<sup>2<\/sup>\u03a0 state<br \/>\nTetsuya Taketsugu and Stuart Carter<br \/>\nChem. Phys. Lett., <strong>340<\/strong>, 385-389 (2001).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(35)<\/td>\n<td>Ab initio molecular orbital prediction of the Renner-Teller effect for the excited state <sup>2<\/sup>\u03a0 of MgNC: re-interpretation of the laser-induced fluorescence spectrum based on the predicted spectroscopic constants<br \/>\nTina E. Odaka, Tetsuya Taketsugu, Tsuneo Hirano, and Umpei Nagashima<br \/>\nJ. Chem. Phys., <strong>115<\/strong>, 1349-1354 (2001).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(34)<\/td>\n<td>Theoretical study of first-row transition metal oxide cation<br \/>\nYoshihide Nakao, Kimihiko Hirao, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <strong>114<\/strong>, 7935-7940 (2001).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(33)<\/td>\n<td>An ab initio direct-trajectory study of the kinetic isotope effect on the bifurcating reaction<br \/>\nTetsuya Taketsugu and Yuko Kumeda<br \/>\nJ. Chem. Phys., <strong>114<\/strong>, 6973-6982 (2001).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(32)<\/td>\n<td>Theoretical study of the water activation by a cobalt cation: ab initio multireference theory versus density functional theory<br \/>\nYoshihide Nakao, Kimihiko Hirao, and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <strong>114<\/strong>, 5216-5223 (2001).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(31)<\/td>\n<td>Stability of multiply charged anions of lanthanide hexafluorides LnF<sub>6<\/sub><sup>2-<\/sup> and LnF<sub>6<\/sub><sup>3-<\/sup> (Ln=Ce to Lu)<br \/>\nKou Takeda, Takashi Tsuchiya, Haruyuki Nakano, Tetsuya Taketsugu, and Kimihiko Hirao<br \/>\nTheochem (Fraga special issue), <strong>537<\/strong>, 107-115 (2001).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(30)<\/td>\n<td>Theoretical study of nanotube growth in terms of frontier density distribution<br \/>\nYuko Kumeda, Yu Fukuhiro, Tetsuya Taketsugu, and Tsuneo Hirano<br \/>\nChem. Phys. Lett., <strong>333<\/strong>, 29-35 (2001).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb2000\" name=\"mb2000\"><\/a><br \/>\n<h3>2000<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(29)<\/td>\n<td>Direct vibrational self-consistent field method: applications to H<sub>2<\/sub>O and H<sub>2<\/sub>CO<br \/>\nKiyoshi Yagi, Tetsuya Taketsugu, Kimihiko Hirao, and Mark S. Gordon<br \/>\nJ. Chem. Phys., <strong>113<\/strong>, 1005-1017 (2000).<br \/>\nVirtual Journal of Biological Physics Research, <strong>1<\/strong> (2000).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(28)<\/td>\n<td>Isotope effect on bifurcating reaction path: valley-ridge inflection point in totally symmetric coordinate<br \/>\nYuko Kumeda and Tetsuya Taketsugu<br \/>\nJ. Chem. Phys., <strong>113<\/strong>, 477-484 (2000).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(27)<\/td>\n<td>Multidimensional tunneling dynamics on HSiOH cis-trans isomerization using ab initio potential energy surface<br \/>\nTetsuya Taketsugu, Naomitsu Watanabe, and Kimihiko Hirao<br \/>\nProg. Theor. Phys. Suppl., <strong>138<\/strong>, 135-136 (2000).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb1999\" name=\"mb1999\"><\/a><br \/>\n<h3>1999<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(26)<\/td>\n<td>Multidimensional tunneling dynamics on HSiOH cis-trans isomerization with interpolated potential energy surface<br \/>\nTetsuya Taketsugu, Naomitsu Watanabe, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>111<\/strong>, 3410-3419 (1999).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(25)<\/td>\n<td>Theoretical study of ammonia activation by M<sup>+<\/sup> (M = Sc, Ni, Cu)<br \/>\nYoshihide Nakao, Tetsuya Taketsugu, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>110<\/strong>, 10863-10873 (1999).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(24)<\/td>\n<td>Theoretical study of electronic and geometric structures of a series of lanthanide trihalides LnX<sub>3<\/sub> (Ln = La-Lu; X=Cl,F)<br \/>\nTakashi Tsuchiya, Tetsuya Taketsugu, Haruyuki Nakano, and Kimihiko Hirao<br \/>\nTheochem (Morokuma Special Issue), <strong>461<\/strong>, 203-222 (1999).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(23)<\/td>\n<td>Ab initio molecular orbital dynamic reaction path simulation of HNC \u2192 HCN isomerization reaction: election of the reaction mode in a thermally excited system<br \/>\nYuko Kumeda, Yumi Minami, Keiko Takano, Tetsuya Taketsugu, and Tsuneo Hirano<br \/>\nTheochem, <strong>458<\/strong>, 285-291 (1999).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb1998\" name=\"mb1998\"><\/a><br \/>\n<h3>1998<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(22)<\/td>\n<td>Theoretical study of CH<sub>4<\/sub> photodissociation on Pd and Ni(111) surfaces<br \/>\nYoshinobu Akinaga, Tetsuya Taketsugu, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>109<\/strong>, 11010-11017 (1998).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(21)<\/td>\n<td>Dynamic reaction path study of SiH<sub>4<\/sub> + F<sup>&#8211;<\/sup> \u2192 SiH<sub>4<\/sub>F<sup>&#8211;<\/sup> and the Berry pseudorotation with valley-ridge inflection<br \/>\nTetsuya Taketsugu, Takeshi Yanai, Kimihiko Hirao, and Mark S. Gordon<br \/>\nTheochem (Huzinaga Special Issue), <strong>451<\/strong>, 163-177 (1998).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(20)<\/td>\n<td>Ab initio potential energy surface by modified Shepard interpolation: application to the CH<sub>3<\/sub> + H<sub>2<\/sub> \u2192 CH<sub>4<\/sub> + H reaction<br \/>\nTakeyuki Takata, Tetsuya Taketsugu, Kimihiko Hirao, and Mark S. Gordon<br \/>\nJ. Chem. Phys., <strong>109<\/strong>, 4281-4289 (1998).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb1997\" name=\"mb1997\"><\/a><br \/>\n<h3>1997<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(19)<\/td>\n<td>A least-action variational method for determining tunneling paths in multidimensional system<br \/>\nTetsuya Taketsugu and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>107<\/strong>, 10506-10514 (1997).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(18)<\/td>\n<td>Theoretical study of bifurcating reaction paths<br \/>\nTakeshi Yanai, Tetsuya Taketsugu, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>107<\/strong>, 1137-1146 (1997).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(17)<\/td>\n<td>Theoretical study of CH4 photodissociation on the Pt(111) surface<br \/>\nYoshinobu Akinaga, Tetsuya Taketsugu, and Kimihiko Hirao<br \/>\nJ. Chem. Phys.,<strong> 107<\/strong>, 415-424 (1997).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(16)<\/td>\n<td>Theoretical study on adsorption and proton-exchange reaction of H<sub>2<\/sub>O on H-form zeolite<br \/>\nNobuo Tajima, Tetsuya Taketsugu, and Kimihiko Hirao<br \/>\nChem. Phys., <strong>218<\/strong>, 257-265 (1997).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(15)<\/td>\n<td>An ab initio study of the reaction mechanism of Co<sup>+<\/sup> + NH<sub>3<\/sub><br \/>\nTetsuya Taketsugu and Mark S. Gordon<br \/>\nJ. Chem. Phys., <strong>106<\/strong>, 8504-8515 (1997).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb1996\" name=\"mb1996\"><\/a><br \/>\n<h3>1996<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(14)<\/td>\n<td>Approaches to bifurcating reaction path<br \/>\nTetsuya Taketsugu, Nobuo Tajima, and Kimihiko Hirao<br \/>\nJ. Chem. Phys., <strong>105<\/strong>, 1933-1939 (1996).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(13)<\/td>\n<td>Perturbation theory and dynamic reaction path analysis of intramolecular vibration mixing: an application to the case of H<sub>2<\/sub>O<br \/>\nTetsuya Taketsugu and Tsuneo Hirano<br \/>\nJ. Chem. Phys., <strong>104<\/strong>, 6081-6088 (1996).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(12)<\/td>\n<td>Interfacing electronic structure theory with dynamics<br \/>\nMark S. Gordon, Galina Chaban, and Tetsuya Taketsugu<br \/>\nJ. Phys. Chem., feature article, <strong>100<\/strong>, 11512-11525 (1996).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(11)<\/td>\n<td>Reaction path Hamiltonian based on a reaction coordinate and a curvature coordinate<br \/>\nTetsuya Taketsugu and Mark S. Gordon<br \/>\nJ. Chem. Phys.,<strong> 104<\/strong>, 2834-2840 (1996).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb1995\" name=\"mb1995\"><\/a><br \/>\n<h3>1995<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(10)<\/td>\n<td>Dynamic reaction path analysis based on an intrinsic reaction coordinate<br \/>\nTetsuya Taketsugu and Mark S. Gordon<br \/>\nJ. Chem. Phys., <strong>103<\/strong>, 10042-10049 (1995).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(9)<\/td>\n<td>Dynamic reaction path study of SiH<sub>4<\/sub> + H<sup>&#8211;<\/sup> \u2192 SiH<sub>5<\/sub><sup>&#8211;<\/sup> and the Berry pseudorotation mechanism<br \/>\nTetsuya Taketsugu and Mark S. Gordon<br \/>\nJ. Phys. Chem., <strong>99<\/strong>, 14597-14604 (1995).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(8)<\/td>\n<td>Dynamic reaction coordinate analysis: an application to SiH<sub>4<\/sub> + H<sup>&#8211;<\/sup> \u2192 SiH<sub>5<\/sub><sup>&#8211;<\/sup><br \/>\nTetsuya Taketsugu and Mark S. Gordon<br \/>\nJ. Phys. Chem., <strong>99<\/strong>, 8462-8471 (1995).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(7)<\/td>\n<td>Stability of small fullerenes C<sub>n<\/sub> (n = 36, 40 and 60): a topological and molecular orbital approach<br \/>\nKuniko Nasu, Tetsuya Taketsugu, Takashi Nakano, Umpei Nagashima, and Haruo Hosoya<br \/>\nTheo. Chim. Acta, <strong>90<\/strong>, 75-86 (1995). (front cover)<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb1994\" name=\"mb1994\"><\/a><br \/>\n<h3>1994<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(6)<\/td>\n<td>Vibration mixing: an application to the prediction of transition normal vibration mode<br \/>\nTsuneo Hirano, Tetsuya Taketsugu, and Yasuyuki Kurita<br \/>\nJ. Phys. Chem., <strong>98<\/strong>, 6942-6949 (1994).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(5)<\/td>\n<td>Vibration mixing in terms of normal modes<br \/>\nTsuneo Hirano, Tetsuya Taketsugu, and Yasuyuki Kurita<br \/>\nJ. Phys. Chem., <strong>98<\/strong>, 6936-6941 (1994).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(4)<\/td>\n<td>Bifurcation analysis in terms of 2nd-order Jahn-Teller effect<br \/>\nTetsuya Taketsugu and Tsuneo Hirano<br \/>\nTheochem (WATOC issue), <strong>310<\/strong>, 169-176 (1994).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(3)<\/td>\n<td>Possibility of vibrational excitation by uniform electric field<br \/>\nTetsuya Taketsugu and Tsuneo Hirano<br \/>\nTheochem, <strong>309<\/strong>, 37-44 (1994).<\/td>\n<\/tr>\n<tr>\n<td valign=\"top\" width=\"10%\">(2)<\/td>\n<td>A new type cusp for the SOMO and 2nd-HOMO interchanging transition state: a case found for the adsorption process of dimethylzinc onto the Se<sub>4<\/sub>Zn<sub>4<\/sub> cation cluster<br \/>\nTakashi Nakano, Tetsuya Taketsugu, and Tsuneo Hirano<br \/>\nTheochem, <strong>305<\/strong>, 111-115 (1994).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<a id=\"mb1993\" name=\"mb1993\"><\/a><br \/>\n<h3>1993<\/h3>\n<table style=\"width: 100%;\" border=\"0\" cellspacing=\"0\" cellpadding=\"8\">\n<tbody>\n<tr>\n<td valign=\"top\" width=\"10%\">(1)<\/td>\n<td>Mechanism of bifurcation along the reaction path: an application in the case of thioformaldehyde<br \/>\nTetsuya Taketsugu and Tsuneo Hirano<br \/>\nJ. Chem. Phys., <strong>99<\/strong>, 9806-9814 (1993).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h2><\/h2>\n<h2>\u8457\u66f8\u30fb\u7dcf\u8aac<\/h2>\n<h3><\/h3>\n(1) Theory of Chemical Reaction in terms of Normal Modes of Vibration<br \/>\nTetsuya Taketsugu<br \/>\nDoctoral Thesis, The University of Tokyo, 146 pages (1994).<br \/>\n<br \/>\n(2) \u9077\u79fb\u72b6\u614b\u306e\u8a08\u7b97\u6cd5\u3068\u30ad\u30fc\u30ef\u30fc\u30c9 SADDLE,NLLSQ,TS \u7b49\u306e\u4f7f\u7528\u6cd5<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\n&#8220;\u5206\u5b50\u8ecc\u9053\u6cd5MOPAC\u30ac\u30a4\u30c9\u30d6\u30c3\u30af&#8221;\u7b2c\uff12\u7248\u3001\uff11\uff10\u7ae0 pp187-203\uff08\u5e73\u91ce\u6052\u592b\u30fb\u7530\u8fba\u548c\u4fca\u7de8\u96c6\u3001\u6d77\u6587\u5802 (1994)\uff09<br \/>\n<br \/>\n(3) Theoretical study of electronic and geometric structures of a series of lanthanide compounds LnCl<sub>3<\/sub> (Ln = La-Lu)<br \/>\nT. Tsuchiya, H. Nakano, T. Taketsugu, and K. Hirao<br \/>\nKidorui, 28 238-239 (1996).<br \/>\n<br \/>\n(4) Molecular Symmetry and Transition State<br \/>\nTetsuya Taketsugu and Kimihiko Hirao<br \/>\n&#8220;The Transition State: A Theoretical Approach&#8221; Sec.3, edited by Takayuki Fueno, Kodansha-Gordon and Breach Science Publishers pp45-63 (1999).<br \/>\n<br \/>\n(5) A new stage of theoretical chemistry: applications to reactions involving zeolite and transition metals<br \/>\nN.Tajima, Y.Nakao, F.Tohyama, T.Taketsugu, K.Hirao<br \/>\nThe Bulletin of the Cluster Science and Technology, Vol 3, No 2 (2000).<br \/>\n<br \/>\n(6) \u65e9\u308f\u304b\u308a\u5206\u5b50\u8ecc\u9053\u6cd5<br \/>\n\u6b66\u6b21\u5fb9\u4e5f\u3001\u5e73\u5c3e\u516c\u5f66\uff08\u5171\u8457\uff09<br \/>\n\u5316\u5b66\u30b5\u30dd\u30fc\u30c8\u30b7\u30ea\u30fc\u30ba\u3001\u88f3\u83ef\u623f\u3001114 pages\uff082003\uff09<br \/>\n<br \/>\n(7) \u7406\u7cfb\u7814\u7a76\u8005\u306b\u3068\u3063\u3066\u306e\u5916\u56fd\u8a9e<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\n\u751f\u6d3b\u5de5\u5b66\u7814\u7a76\u3000Vol 6, No 2, 163-164 (2004).<br \/>\n<br \/>\n(8) \u3059\u3050\u3067\u304d\u308b\u3000\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30d3\u30ae\u30ca\u30fc\u30ba\u30de\u30cb\u30e5\u30a2\u30eb<br \/>\n\u6b66\u6b21\u5fb9\u4e5f\u3001\u6a4b\u672c\u667a\u88d5\u3001\u4e2d\u5c3e\u5609\u79c0\u3001\u516b\u6728\u6e05\u3001\u6b66\u6b21\u3086\u308a\u5b50\uff08\u5171\u8457\uff09<br \/>\n\u5e73\u5c3e\u516c\u5f66\uff08\u76e3\u4fee\uff09\u3001\u6b66\u6b21\u5fb9\u4e5f\uff08\u7de8\u96c6\uff09\u3001\u8b1b\u8ac7\u793e\u30b5\u30a4\u30a8\u30f3\u30c6\u30a3\u30d5\u30a3\u30af\u3001230 pages (2006).<br \/>\n<br \/>\n(9) \u8a08\u7b97\u79d1\u5b66\u306e\u6a2a\u65ad\u7684\u9023\u643a\u3078\u3000\u30a4\u30f3\u30bf\u30d3\u30e5\u30fc<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\niiC-HPC vol 9, 4-9 (2006).<br \/>\n<br \/>\n(10) \u91d1\u5c5e\u30d5\u30bf\u30ed\u30b7\u30a2\u30cb\u30f3\u932f\u4f53<br \/>\n\u7a32\u8fba\u3001\u6b66\u6b21\u3001\u677e\u7530\u3001\u7530\u5cf6\u3001\u82b1\u54b2<br \/>\n\u751f\u7269\u7269\u8cea\u79d1\u5b66-\u91d1\u5c5e\u3092\u542b\u3080\u5206\u5b50\u3092\u4e2d\u5fc3\u306b-\u3001\u56fa\u4f53\u7269\u7406Vol 43 No 11 (2008).<br \/>\n<br \/>\n(11) Catalytic activity of gold clusters<br \/>\nA. Lyalin and T. Taketsugu<br \/>\nthe forth International Symposium &#8220;Atomic Cluster Collisions: structure and dynamics from the nuclear to the MesoBioNano scale&#8221; (ISACC 2009), Ann Arbor, Michigan, USA, July 14 &#8211; 18, 2009, AIP Conference Proceedings 1197, eds. A. Solov&#8217;yov and E. Surdutovich, pp. 65-75, (2009).<br \/>\n<br \/>\n(12) QM\/MM Study of Excited State Solvation Dynamics of Biomolecules<br \/>\nTetsuya Taketsugu, Daisuke Kina, Akira Nakayama, Takeshi Noro, and Mark S. Gordon<br \/>\nin &#8220;Hydrogen Bonding and Transfer in the Excited State,&#8221; edited by K.-L. Han and G.-J. Zhao (Wiley, 2010) pp. 579-588.<br \/>\n<br \/>\n(13) \u52b9\u7387\u7684\u30a8\u30cd\u30eb\u30ae\u30fc\u5909\u63db\u3092\u76ee\u6307\u3057\u305f\u8cb4\u91d1\u5c5e\u30d5\u30ea\u30fc\u30fb\u30ca\u30ce\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u89e6\u5a92\u306e\u5275\u88fd<br \/>\n\u9b5a\u5d0e\u6d69\u5e73\u3001\u52a0\u85e4\u660c\u5b50\u3001\u6b66\u6b21\u5fb9\u4e5f\u3001\u6751\u8d8a\u656c<br \/>\n\u5316\u5b66\u7d4c\u6e08 6\u6708\u53f7\u300155-60 (2010).<br \/>\n<br \/>\n(14) Enhancement of sampling efficiency in ab initio Monte Carlo simulations using an auxiliary potential energy surface<br \/>\nAkira Nakayama and Tetsuya Taketsugu<br \/>\nACS symposium series vol 1094, Chapter 3, pp 27-40 (2012), &#8220;Advances in Quantum Monte Carlo&#8221; eds. Shigenori Tanaka, Stuart M. Rothstein, William A. Lester , Jr.<br \/>\n<br \/>\n(15) \u91cf\u5b50\u5316\u5b66\u63a2\u7d22\u306e\u73fe\u72b6\u3068\u5c55\u671b<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\nIQCE-NEWS, IQCE\u30d5\u30a9\u30fc\u30e9\u30e0 002 (2013).<br \/>\n<br \/>\n(16) \u03c0-Stacking on Density Functional Theory: A review<br \/>\nTakao Tsuneda and Tetsuya Taketsugu<br \/>\nin &#8220;\u03c0-Stacked Polymers and Molecules: Theory, Synthesis, and Properties&#8221; ed. Tamaki Nakano, pp 245-270 (Springer, 2013).<br \/>\n<br \/>\n(17) The h-BN surface effect on CO oxidation reaction catalyzed by supported gold atom<br \/>\nM. Gao, A. Lyalin, and T. Taketsugu<br \/>\nJournal of Physics: Conference Series, Vol. 438, 012003 (2013).<br \/>\n<br \/>\n(18) \u4eba\u5de5\u529b\u8a98\u8d77\u53cd\u5fdc\u6cd5\u306b\u3088\u308b\u5316\u5b66\u53cd\u5fdc\u7d4c\u8def\u306e\u81ea\u52d5\u63a2\u7d22:\u6709\u6a5f\u5408\u6210\u5316\u5b66\u3078\u306e\u5fdc\u7528\u3068\u5c55\u671b<br \/>\n\u524d\u7530\u7406\u3001\u7551\u4e2d\u7f8e\u7a42\u3001\u690d\u677e\u907c\u5e73\u3001\u6b66\u6b21\u5fb9\u4e5f\u3001\u8af8\u718a\u594e\u6cbb<br \/>\n\u6709\u6a5f\u5408\u6210\u5316\u5b66\u5354\u4f1a\u8a8c, Vol. 72 (5), 567-579 (2014), 5\u6708\u7279\u96c6\u53f7\u300c\u6709\u6a5f\u5408\u6210\u306b\u304a\u3051\u308b\u65b0\u6280\u8853\u30fb\u65b0\u624b\u6cd5\u300d<br \/>\n<br \/>\n(19) \u65b0\u7248\u3000\u3059\u3050\u3067\u304d\u308b\u3000\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30d3\u30ae\u30ca\u30fc\u30ba\u30de\u30cb\u30e5\u30a2\u30eb<br \/>\n\u6b66\u6b21\u5fb9\u4e5f\u3001\u6a4b\u672c\u667a\u88d5\u3001\u4e2d\u5c3e\u5609\u79c0\u3001\u516b\u6728\u6e05\u3001\u524d\u7530\u7406\u3001\u5c0f\u6797\u6b63\u4eba\u3001\u6b66\u6b21\u3086\u308a\u5b50\uff08\u5171\u8457\uff09<br \/>\n\u5e73\u5c3e\u516c\u5f66\uff08\u76e3\u4fee\uff09\u3001\u6b66\u6b21\u5fb9\u4e5f\uff08\u7de8\u8457\uff09\u3001\u8b1b\u8ac7\u793e\u30b5\u30a4\u30a8\u30f3\u30c6\u30a3\u30d5\u30a3\u30af\u3001224 pages (2015).<br \/>\n<br \/>\n(20) \u5358\u4e00\u6b21\u6570\u9ad8\u8abf\u6ce2\u5149\u6e90\u306b\u3088\u308b\u6c17\u76f8\u5206\u5b50\u306e\u6642\u9593\u5206\u89e3\u5149\u96fb\u5b50\u5206\u5149<br \/>\n\u95a2\u5ddd\u592a\u90ce, \u98ef\u7aaa\u4eae, \u539f\u6e15\u7950, \u4f50\u85e4\u58ee\u592a\uff0c\u6b66\u6b21\u5fb9\u4e5f, \u8431\u6cbc\u6d0b\u8f14<br \/>\n\u30ec\u30fc\u30b6\u30fc\u7814\u7a76, \u30ec\u30fc\u30b6\u30fc\u5b66\u4f1a\u8a8c, <b>43<\/b>, 833-837 (2015).<br \/>\n<br \/>\n(21) \u5206\u5b50\u306e\u5206\u304b\u308c\u9053 \uff0d \u53cd\u5fdc\u7d4c\u8def\u304c\u5206\u5c90\u3057\u305f\u3068\u304d\u5206\u5b50\u306f\u3069\u3061\u3089\u306e\u9053\u3092\u9078\u3076\u306e\u304b\uff1f<br \/>\n\u6b66\u6b21\u5fb9\u4e5f\u3001\u539f\u6e15\u7950\u3001\u5c0f\u91ce\u3086\u308a\u5b50\u3001\u524d\u7530\u7406<br \/>\n\u5316\u5b66 <b>71 (7)<\/b>, 70-71 (2016).<br \/>\n<br \/>\n(22) Ab initio molecular dynamics study on photoisomerization reactions: Applications to azobenzene and stilbene<br \/>\nTetsuya Taketsugu and Yu Harabuchi<br \/>\nin &#8220;Frontiers of Quantum Chemistry&#8221; ed. M. J. Wojcik, H. Nakatsuji, B. Kirtman, and Y. Ozaki, pp431-453 (Springer Singapore, 2017).<br \/>\n<br \/>\n(23) \u5316\u5b66\u7d50\u5408\u3068\u5206\u5b50\u69cb\u9020<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\n\u5316\u5b66\uff0d\u7269\u8cea\u306e\u69cb\u9020\u3068\u6027\u8cea\u3092\u7406\u89e3\u3059\u308b\uff0d\u3000\u7b2c\uff13\u7ae0\uff08\u5b66\u8853\u56f3\u66f8\u51fa\u7248\u793e\uff09pp 76-102 (2019).<br \/>\n<br \/>\n(24) \u7814\u7a76\u5ba4\u7d39\u4ecb\u300c\u5317\u6d77\u9053\u5927\u5b66\u5927\u5b66\u9662\u7406\u5b66\u7814\u7a76\u9662\u5316\u5b66\u90e8\u9580 \u91cf\u5b50\u5316\u5b66\u7814\u7a76\u5ba4\u300d<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\n\u30d5\u30ed\u30f3\u30c6\u30a3\u30a2 <b>3<\/b>, 77-82 (2019).<br \/>\n<br \/>\n(25) TACC2020\u306e\u958b\u50ac\u6848\u5185<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\n\u30d5\u30ed\u30f3\u30c6\u30a3\u30a2 <b>2<\/b>, 5-6 (2020).<br \/>\n<br \/>\n(26) \u5316\u5b66\u53cd\u5fdc<br \/>\n\u6b66\u6b21\u5fb9\u4e5f\u3001\u5c0f\u6797\u6b63\u4eba<br \/>\n\u5316\u5b66\u4fbf\u89a7 \u57fa\u790e\u7de8 \u6539\u8a026\u7248\u300c\u7406\u8ad6\u5316\u5b66\uff0c\u8a08\u7b97\u5316\u5b66\uff0c\u60c5\u5831\u5316\u5b66\u300d17\u7ae02.3\u7bc0 pp1276-1278\uff08\u4e38\u5584\u51fa\u7248\uff09(2020).<br \/>\n<br \/>\n(27) \u65b0\u96fb\u6975\u89e6\u5a92BN\/Au\uff1a\u7406\u8ad6\u63d0\u6848\u304b\u3089\u5b9f\u9a13\u5b9f\u8a3c\u3078<br \/>\n\u6b66\u6b21\u5fb9\u4e5f\u3001Andrey Lyalin<br \/>\n\u89e6\u5a92\u52a3\u5316\u5bfe\u7b56\uff08\u7b2c12\u7ae0 \u7b2c6\u7bc0\uff09\uff08\u6280\u8853\u60c5\u5831\u5354\u4f1a\uff09pp 571-579 (2020).<br \/>\n<br \/>\n(28) \u53cd\u5fdc\u7d4c\u8def\u306e\u7406\u8ad6\u7814\u7a76 &#8211; \u96fb\u5b50\u72b6\u614b\u7406\u8ad6\u3068\u53cd\u5fdc\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u3092\u3064\u306a\u3050\u6982\u5ff5<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\n\u5316\u5b66\u3068\u5de5\u696d\uff08\u65e5\u672c\u5316\u5b66\u4f1a\uff09vol. 74-3, pp 214-216 (2021).<br \/>\n<br \/>\n(29) \u5316\u5b66\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u306e\u30cb\u30e5\u30fc\u30d5\u30ed\u30f3\u30c6\u30a3\u30a2\u3000\uff5e2\u56de\u76ee\u306e\u672d\u5e4c\u958b\u50ac<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\nIQCE-NEWS, IQCE\u30d5\u30a9\u30fc\u30e9\u30e0 095 (2021).<br \/>\n<br \/>\n(30) [Ag<sub>23<\/sub>Pd<sub>2<\/sub>(PPh<sub>3<\/sub>)<sub>10<\/sub>Cl<sub>7<\/sub>]<sup>0<\/sup>\u306e\u5408\u6210\u3068\u5e7e\u4f55\u69cb\u9020\uff1a\u9023\u7d50\u53ef\u80fd\u306a\u8d85\u539f\u5b50\u5206\u5b50\u306e\u7a2e\u985e\u3068\u305d\u306e\u5f62\u6210\u8981\u56e0\u306e\u89e3\u660e\u306b\u5411\u3051\u3066<br \/>\n\u5bae\u5d8b\u5c0f\u767e\u5408\u3001Sakiat Hossain\u3001\u5ca9\u4f50\u8c6a\u3001\u5ddd\u8107\u5fb3\u4e45\u3001\u6b66\u6b21\u5fb9\u4e5f\u3001\u6839\u5cb8\u96c4\u4e00<br \/>\n\u30ca\u30ce\u5b66\u4f1a\u4f1a\u5831, 21, 59-64 (2022).<br \/>\n<br \/>\n(31) On-the-fly excited-state molecular dynamics study based on spin-flip TDDFT approach: photo-branching reaction of stilbene and stilbene derivatives<br \/>\nTetsuya Taketsugu, Takuro Tsutsumi, Yu Harabuchi, and Takao Tsuneda<br \/>\nin &#8220;Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics&#8221; ed. C. Zhu, chapter 2, pp39-73 (Jenny Stanford Publishing, Singapore 2022).<br \/>\n<br \/>\n(32) Trajectory on-the-fly Molecular Dynamics Approach to Tunneling Splitting in the Electronic Ground and Excited States<br \/>\nTetsuya Taketsugu and Yusuke Ootani<br \/>\nin &#8220;Spectroscopy and Computation of Hydrogen-Bonded Systems&#8221; ed. M. J. Wojcik and Y. Ozaki, chapter 3, pp65-80 (Wiley-VCH GmbH, 2022).<br \/>\n<br \/>\n(33) \u8a08\u7b97\u5316\u5b66 \u7b2c3\u7248\uff08Introduction to Computational Chemistry Third Edition \u90a6\u8a33\uff09<br \/>\nFrank Jensen \u8457\u3001\u5f8c\u85e4\u4ec1\u5fd7\u3001\u7acb\u5ddd\u4ec1\u5178\u3001\u9577\u5d8b\u96f2\u5175\u3000\u76e3\u8a33<br \/>\n\u4e94\u5341\u7551\u5eb7\u5f18\u3001\u5185\u7530\u5e0c\u3001\u795e\u8c37\u5b97\u660e\u3001\u5317\u5e78\u6d77\u3001\u5c0f\u6797\u6b63\u4eba\u3001\u4f50\u85e4\u5553\u6587\u3001\u91cd\u7530\u80b2\u7167\u3001\u7802\u8cc0\u5f69\u5149\u3001\u6b66\u6b21\u5fb9\u4e5f\u3001\u5e38\u7530\u8cb4\u592b\u3001\u9577\u8c37\u5ddd\u6df3\u4e5f\u3001\u6ce2\u7530\u96c5\u5f66\u3001\u68ee\u8056\u6cbb\u3000\u5171\u8a33<br \/>\n881\u9801\uff08\u68ee\u5317\u51fa\u7248\uff09(2023).<br \/>\n<br \/>\n(34) \u8a08\u7b97\u5316\u5b66\u7814\u7a76\u306b\u304a\u3051\u308b\u30b9\u30d1\u30fc\u30b9\u30e2\u30c7\u30ea\u30f3\u30b0\u306e\u5fdc\u7528<br \/>\n\u5ca9\u4f50\u8c6a\u3001\u5c0f\u6797\u6b63\u4eba\u3001\u6b66\u6b21\u5fb9\u4e5f<br \/>\n\u30b1\u30e2\u30a4\u30f3\u30d5\u30a9\u30de\u30c6\u30a3\u30af\u30b9\u306b\u304a\u3051\u308b\u30c7\u30fc\u30bf\u53ce\u96c6\u306e\u6700\u9069\u5316\u3068\u89e3\u6790\u624b\u6cd5\uff08\u7b2c3\u7ae0 \u7b2c2\u7bc0\uff09\uff08\u6280\u8853\u60c5\u5831\u5354\u4f1a\uff09pp 92-100 (2023).<br \/>\n<br \/>\n(35) TACC2023\u306e\u958b\u50ac\u6848\u5185<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\n\u30d5\u30ed\u30f3\u30c6\u30a3\u30a2 <b>5<\/b>, 167-168 (2023).<br \/>\n<br \/>\n(36) \u5316\u5b66\u53cd\u5fdc\u5275\u6210\u7814\u7a76\u62e0\u70b9\u3068\u30b9\u30de\u30fc\u30c8\u7269\u8cea\u79d1\u5b66\u30d7\u30ed\u30b0\u30e9\u30e0<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\n\u300c\u65e5\u672c\u5316\u5b66\u4f1a\u5317\u6d77\u9053\u652f\u90e875\u5468\u5e74\u8a18\u5ff5 \u65e5\u672c\u5316\u5b66\u4f1a\u5317\u6d77\u9053\u652f\u90e8 20\u5e74\u306e\u6b69\u307f\uff082003-2023\u5e74\uff09\u300dpp17-18 (2023).<br \/>\n<br \/>\n(37) \u661f\u9593\u5206\u5b50\u306e\u5316\u5b66\u53cd\u5fdc\u30c0\u30a4\u30ca\u30df\u30af\u30b9\uff1a\u89e3\u96e2\u6027\u518d\u7d50\u5408\u53cd\u5fdc<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\n\u30d5\u30ed\u30f3\u30c6\u30a3\u30a2 <b>6<\/b>, 110-115 (2024).<br \/>\n<br \/>\n(38) \u9084\u66a6\u3092\u6a5f\u306b\u7814\u7a76\u306e\u6b69\u307f\u3092\u632f\u308a\u8fd4\u308b<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\n\u91cf\u5b50\u306e\u4e16\u754c <b>21<\/b>, 1-8 (2025).<br \/>\n<br \/>\n(39) \u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5\u306b\u3088\u308b\u91cf\u5b50\u5316\u5b66\u8a08\u7b97<br \/>\n\u5e38\u7530\u8cb4\u592b\u3001\u6b66\u6b21\u5fb9\u4e5f\u3001\u5c0f\u6797\u6b63\u4eba\u3001\u5ca9\u4f50\u8c6a\u3001Andrey Lyalin\u3001\u6589\u7530\u8b19\u4e00\u90ce\u3001\u5c0f\u91ce\u3086\u308a\u5b50\u3001\u5824\u62d3\u6717\u3001\u548c\u7530\u8ad2\u3001\u8d64\u9593\u77e5\u5b50\uff08\u5171\u8457\uff09<br \/>\n\u5e38\u7530\u8cb4\u592b\u3001\u6b66\u6b21\u5fb9\u4e5f\uff08\u7de8\uff09\u3001\u8b1b\u8ac7\u793e\u30b5\u30a4\u30a8\u30f3\u30c6\u30a3\u30d5\u30a3\u30af\u3001242 pages (2025).<br \/>\n<br \/>\n(40) \u7406\u8ad6\u5316\u5b66\u306b\u304a\u3051\u308b\u53cd\u5fdc\u7d4c\u8def\u6982\u5ff5<br \/>\n\u6b66\u6b21\u5fb9\u4e5f<br \/>\nMolecular Science, <b>19<\/b>, A0143 (2025).<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u5317\u6d77\u9053\u5927\u5b66 \u5927\u5b66\u9662\u7406\u5b66\u7814\u7a76\u9662\u5316\u5b66\u90e8\u9580\u3000\u91cf\u5b50\u5316\u5b66\u7814\u7a76\u5ba4\u3000\u6559\u6388 \u5316\u5b66\u53cd\u5fdc\u5275\u6210\u7814\u7a76\u62e0\u70b9 (WPI-ICReDD)\u3000PI \u3012060-0810 \u672d\u5e4c\u5e02\u5317\u533a\u531710\u6761\u897f8\u4e01\u76ee \u7406\u5b66\u90e87\u53f7\u9928 \u30d7\u30ed\u30d5\u30a3\u30fc\u30eb 1989\u5e743\u6708 \u6771\u4eac\u5927\u5b66 \u5de5\u5b66 [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":30,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-161","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/pages\/161","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=161"}],"version-history":[{"count":502,"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/pages\/161\/revisions"}],"predecessor-version":[{"id":4304,"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/pages\/161\/revisions\/4304"}],"up":[{"embeddable":true,"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/pages\/30"}],"wp:attachment":[{"href":"https:\/\/wwwchem.sci.hokudai.ac.jp\/~qc\/wp-json\/wp\/v2\/media?parent=161"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}