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2019

(241) Single-Phase Borophene on Ir(111): Formation, Structure and Decoupling from the Support
N. A. Vinogradov, A. Lyalin, T. Taketsugu, A. S. Vinogradov, and A. Preobrajenski
ACS Nano, in press.
(240) Observations and theories of quantum effects in proton transfer electrode processes
K. Sakaushi, A. Lyalin, and T. Taketsugu
Current Opinion in Electrochemistry, in press.
(239) Roles of silver nanoclusters in surface-enhanced Raman spectroscopy
T. Tsuneda, T. Iwasa, and T. Taketsugu
J. Chem. Phys., 151, 094102 (2019).
(238) Anharmonic Vibrational Computations with a Quartic Force Field for Curvilinear Coordinates
Y. Harabuchi, R. Tani, N. DeSilva, B. Njegic, M. S. Gordon, and T. Taketsugu
J. Chem. Phys., 151, 064104 (2019).
(237) Additive-Dependent Iptycene Incorporation in Polyanilines: Insights into the Pentiptycene Clipping Effect and the Polymerization Mechanism
W. S. Tan, T.-Y. Lee, S.-F. Tseng, Y.-F. Hsu, M. Ebina, T. Taketsugu, S.-J. Huang, and J.-S. Yang
J. Chin. Chem. Soc. (a special issue dedicated to Shie-Ming Peng), 66, 1141-1156 (2019).
(236) Synthesis of polyaminophosphonic acid-functionalized poly(glycidyl methacrylate) for the efficient sorption of La(III) and Y(III)
A. A. Galhoum, E. A. Elshehy, D. A. Tolan, A. M. El-Nahas, T. Taketsugu, K. Nishikiori, T. Akashi, A. S. Morshedy, and E. Guibal
Chem. Eng. J., 375, 121932 (2019).
(235) Suppression of Pyrite Oxidation by Ferric-catecholate Complexes: An Electrochemical Study
X. Li, M. Gao, N. Hiroyoshi, C. B. Tabelin, T. Taketsugu, and M. Ito
Minerals Eng., 138, 226-237 (2019).
(234) Photoluminescence Properties of [Core+exo]-Type Au6 Clusters: Insights into the Effect of Ligand Environments on the Excitation Dynamics
Y. Shichibu, M. Zhang, T. Iwasa, Y. Ono, T. Taketsugu, S. Omagari, T. Nakanishi, Y. Hasegawa, and K. Konishi
J. Phys. Chem. C, 123, 6934–6939 (2019).
(233) Low-lying Excited States of hqxcH and Zn-hqxc Complex: Toward Understanding Intramolecular Proton Transfer Emission
M. Ebina, Y. Kondo, T. Iwasa, and T. Taketsugu
Inorg. Chem., 58, 4686–4698 (2019).
(232) Ammonia-rich combustion and ammonia combustive decomposition properties of various supported catalysts
S. Hinokuma, K. Araki, T. Iwasa, S. Kiritoshi, Y. Kawabata, T. Taketsugu, and M. Machida
Catal. Commun., 123, 64-68 (2019).
(231) Ab initio surface hopping molecular dynamics on the dissociative recombination of CH3+
T. Taketsugu and Y. Kobayashi
Comp. Theo. Chem. (Special Issue on Non-Adiabatic Dynamics), 1150, 1-9 (2019).
(230) The Role of Nitrogen-doping and the Effect of the pH on the Oxygen Reduction Reaction on Highly Active Nitrided Carbon Sphere Catalysts
M. Eckardt, K. Sakaushi, A. Lyalin, M. Wassner, N. Hüsing, T. Taketsugu, and R.J. Behm
Electrochimica Acta, 299, 736-748 (2019).
(229) Soft X-ray Li-K and Si-L2,3 Emission from Crystalline and Amorphous Lithium Silicides in Lithium-ion Batteries Anode
A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, and T. Taketsugu
J. Electrochem. Soc., 166, A5362-A5368 (2019).
(228) Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13
T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K.-i. Shimizu, S. Maeda, and T. Taketsugu
J. Phys. Chem. A, 123, 210-217 (2019).
(227) CO2 Adsorption on Ti3O6ˉ: A Novel Carbonate Binding Motif
S. Debnath, X. Song, M. Fagiani, M. Weichman, M. Gao, S. Maeda, T. Taketsugu, W. Schöllkopf, A. Lyalin, D. Neumark, and K. Asmis
J. Phys. Chem. C (Hans-Joachim Freund and Joachim Sauer Festschrift issue), 123, 8439–8446 (2019).
(226) 金・銀・銅クラスターの安定構造,異性化反応経路,およびNO解離反応経路の探索とその電子物性
Y. Kondo, R. Takahara, H. Mohri, M. Takagi, S. Maeda, T. Iwasa, and T. Taketsugu
J. Comput. Chem. Jap., in press.
(225) Dispersion Interaction and Crystal Packing Realize the Ultralong C-C Single Bond: A Theoretical Study on Dispirobis(10-methylacridan) Derivatives
Y. Kuroda, M. Kobayashi, and T. Taketsugu
Chem. Lett., 48, 137-139 (2019).
(224) 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 CH3I
M. Kamiya and T. Taketsugu
J. Comput. Chem. (Special Issue: Memorial Festschrift for Keiji Morokuma), 40, 456-463 (2019).
(223) First principles calculations toward understanding SERS of 2,2′-bipyridyl adsorbed on Au, Ag and Au-Ag alloy
M. Takenaka, Y. Hashimoto, T. Iwasa, T. Taketsugu, G. Seniutinas, A. Balčytis, S. Juodkazise, and Y. Nishijima
J. Comput. Chem., 40, 925-932 (2019).

2018

(222) Supported binary CuOx−Pt catalysts with high activity and thermal stability for the combustion of NH3 as a carbon-free energy source
S. Kiritoshi, T. Iwasa, K. Araki, Y. Kawabata, T. Taketsugu, S. Hinokuma, and M. Machida
RSC Advances, 8, 41491-41498 (2018).
(221) Quantum-to-Classical Transition of Proton-Transfer in Potential-Induced Dioxygen Reduction
K. Sakaushi, A. Lyalin, T. Taketsugu, and K. Uosaki
Phys. Rev. Lett., 121, 236001 (2018).
(220) Theoretical investigations on hydrogen peroxide decomposition in aquo
T. Tsuneda and T. Taketsugu
Phys. Chem. Chem. Phys., 20, 24992-24999 (2018).
(219) Spiral Eu(III) Coordination Polymers with Circularly Polarized Luminescence
Y. Hasegawa, Y. Miura, Y. Kitagawa, S. Wada, T. Nakanishi, K. Fushimi, T.Seki, H. Ito, T. Iwasa, T. Taketsugu, M. Gon, K. Tanaka, Y. Chujo, S. Hattori, M. Karasawa, and K. Ishii
ChemComm, 54, 10695-10697 (2018).
(218) On-the-fly molecular dynamics study of the excited-state branching reaction of α-methyl-cis-stilbene
T. Tsutsumi, Y. Harabuchi, R. Yamamoto, S. Maeda, and T. Taketsugu
Chem. Phys. (Wolfgang Domcke Festschrift special issue), 515, 564-571 (2018).
(217) Microscopic Electrode Processes in the Four-Electron Oxygen Reduction on Highly Active Carbon-Based Electrocatalysts
K. Sakaushi, M. Eckardt, A. Lyalin, T. Taketsugu, R. J. Behm, and K. Uosaki
ACS Catalysis, 8, 8162-8176 (2018).
(216) Visualization of the Intrinsic Reaction Coordinate and Global Reaction Route Map by Classical Multidimensional Scaling
T. Tsutsumi, Y. Ono, Z. Arai, and T. Taketsugu
J. Chem. Theory Comput., 14, 4263-4270 (2018).
(215) Defect-induced efficient dry reforming of methane over two-dimensional Ni/h-boron nitride nanosheet catalysts
Y. Cao, P. Maitarad, M. Gao, T. Taketsugu, H. Li, T. Yan, L. Shi, and D. Zhang
App. Catal. B: Environ., 238, 51-60 (2018).
(214) Lithiation Products of a Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study
A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, and T. Taketsugu
J. Phys. Chem. C, 122, 11096-11108 (2018).
(213) Insights into Geometries, Stabilities, Electronic Structures, Reactivity Descriptors, and Magnetic Properties of Bimetallic NimCun-m (m = 1, 2; n = 3-13) Clusters: Comparison with Pure Copper Clusters
R. K. Singh, T. Iwasa, and T. Taketsugu
J. Comput. Chem., 39, 1878-1889 (2018).
(212) Different Photoisomerization Routes Found in the Structural Isomers of Hydroxy Methylcinnamate
S.-n. Kinoshita, Y. Miyazaki, M. Sumida, Y. Onitsuka, H. Kohguchi, Y. Inokuchi, N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, T. Taketsugu, and T. Ebata
Phys. Chem. Chem. Phys., 20, 17583-17598 (2018).
(211) Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline
Y. Harabuchi, K. Saita, and S. Maeda
Photochem. Photobiol. Sci., 17, 315-322 (2018).
(210) Time-Dependent Density Functional Theory Study on Higher Low-Lying Excited States of Au25(SR)18
M. Ebina, T. Iwasa, Y. Harabuchi, and T. Taketsugu
J. Phys. Chem. C, 122, 4097-4104 (2018).
(209) Synthesis of armchair graphene nanoribbons from the 10,10′-dibromo-9,9′-bianthracene molecules on Ag(111): the role of organometallic intermediates
K. A. Simonov, A. V. Generalov, A. S. Vinogradov, G. I. Svirskiy, A. A. Cafolla, C. McGuinness, T. Taketsugu, A. Lyalin, N. Mårtensson, and A. B. Preobrajenski
Scientific Reports, 8, 3506 (2018).
(208) Global Reaction Route Mapping for Surface Adsorbed Molecules: A Case Study for H2O on Cu(111) Surface
S. Maeda, K. Sugiyama, Y. Sumiya, M. Takagi, and K. Saita
Chem. Lett., 47, 396-399 (2018).
(207) All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects
Y. Kondo, M. Kobayashi, T. Akama, T. Noro, and T. Taketsugu
J. Comput. Chem., 39, 964-972 (2018).
(206) Automated error control in divide-and-conquer self-consistent field calculations
M. Kobayashi, T. Fujimori, and T. Taketsugu
J. Comput. Chem., 39, 909-916 (2018).
(205) Twist of C=C Bond Plays a Crucial Role for Quenching of AIE-Active Tetraphenylethene Derivatives in Solution
K. Kokado, T. Machida, T. Iwasa, T. Taketsugu, and K. Sada
J. Phys. Chem. C, 122, 245–251 (2018).
(204) Analyses of trajectory on-the-fly based on the global reaction route map
T. Tsutsumi, Y. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu
Phys. Chem. Chem. Phys., 20, 1364-1372 (2018).  (selected as 2018 PCCP HOT Articles)
(203) Theoretical study of initial reactions of amine (CH3)nNH(3-n) (n = 1, 2, 3) with ozone
A. Furuhama, T. Imamura, S. Maeda, and T. Taketsugu
Chem. Phys. Lett., 692, 111-116 (2018).
(202) Implementation and Performance of the Artificial Force Induced Reaction Method in the GRRM17 Program
S. Maeda, Y. Harabuchi, M. Takagi, K. Saita, K. Suzuki, T. Ichino, Y. Sumiya, K. Sugiyama, and Y. Ono
J. Comput. Chem., 39, 233–251 (2018).
(201) Fundamental peak disappears upon binding of noble gas: a case of vibrational spectrum of PtCO in argon matrix
Y. Ono, K. Yagi, T. Takayanagi, and T. Taketsugu
Phys. Chem. Chem. Phys. (Special issue: Complex molecular systems: supramolecules, biomolecules and interfaces), 20, 3296-3302 (2018).  (selected as 2018 PCCP HOT Articles)
(200) Oxygen Reduction Reaction Catalyzed by Small Gold Cluster on h-BN/Au(111) Support
A. Lyalin, K. Uosaki, and T. Taketsugu
Electrocatalysis, 9, 182-188 (2018).

2017

(199) Optical readout of hydrogen storage in films of Au and Pd
Y. Nishijima, S. Shimizu, K. Kurihara, Y. Hashimoto, H. Takahashi, A. Balcytis, G. Seniutinas, S. Okazaki, J. Juodkazyte, T. Iwasa, T. Taketsugu, Y. Tominaga, and S. Juodkazis
Optics Express, 25, 24081-24092 (2017).
(198) Enhanced Luminescence of Asymmetrical Seven-coordinate EuIII Complexes Including LMCT Perturbation
K. Yanagisawa, Y. Kitagawa, T. Nakanishi, T. Seki, T. Akama, M. Kobayashi, T. Taketsugu, H. Ito, K. Fushimi, and Y. Hasegawa
Eur. J. Inorg. Chem., 2017, 3843–3848 (2017).
(197) Development of Integrated Dry–Wet Synthesis Method for Metal Encapsulating Silicon Cage Superatoms of M@Si16 (M = Ti and Ta)
H. Tsunoyama, H. Akatsuka, M. Shibuta, T. Iwasa, Y. Mizuhata, N. Tokitoh, and A. Nakajima
J. Phys. Chem. C, 121, 20507–20516 (2017).
(196) Excess Charge Driven Dissociative Hydrogen Adsorption on Ti2O4ˉ
X. Song, M. R. Fagiani, S. Debnath, M. Gao, S. Maeda, T. Taketsugu, S. Gewinner, W. Schöllkopf, K. R. Asmis, and A. Lyalin
Phys. Chem. Chem. Phys., 19, 23154-23161 (2017).
(195) Solvent Effect on the Excited-State Double Proton Transfer Mechanism in 7-Azaindole Dimer: A TDDFT Study with Polarizable Continuum Model
X.-f. Yu, S. Yamazaki, and T. Taketsugu
Phys. Chem. Chem. Phys., 19, 23289-23301 (2017).
(194) Multistructural Microiteration Technique for Geometry Optimization and Reaction Path Calculation in Large Systems
K. Suzuki, K. Morokuma, and S. Maeda
J. Comput. Chem., 38, 2213-2221 (2017).
(193) Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon
M. Takagi, T. Taketsugu, H. Kino, Y. Tateyama, K. Terakura, and S. Maeda
Phys. Rev. B, 95, 184110 (2017).
(192) A Luminescent Mechanochromic 9-Anthryl Gold(I) Isocyanide Complex with an Emission Maximum at 900 nm after Mechanical Stimulation
T. Seki, N. Tokodai, S. Omagari, T. Nakanishi, Y. Hasegawa, T. Iwasa, T. Taketsugu, and H. Ito
J. Am. Chem. Soc. (Communication), 139, 6514–6517 (2017).
(191) Autocatalytic Cycle in Autoxidation of Triethylborane
R. Uematsu, C. Saka, Y. Sumiya, T. Ichino, T. Taketsugu, and S. Maeda
ChemComm, 53, 7302-7305 (2017).
(190) A Designer Ligand Field for Blue-green Luminescence of Organoeuropium(II) Sandwich Complexes with Cyclononatetraenyl Ligands
K. Kawasaki, R. Sugiyama, T. Tsuji, T. Iwasa, H. Tsunoyama, Y. Mizuhata, N. Tokitoh, and A. Nakajima
ChemComm, 53, 6557-6670 (2017).
(189) Exploring the Full Catalytic Cycle of Rhodium(I)BINAP-Catalysed Isomerisation of Allylic Amines: A Graph Theory Approach for Path Optimisation
T. Yoshimura, S. Maeda, T. Taketsugu, M. Sawamura, K. Morokuma, and S. Mori
Chemical Science, 8, 4475–4488 (2017).
(188) Transition-Metal-Free Boryl Substitution using Silylboranes and Alkoxy Bases
E. Yamamoto, S. Maeda, T. Taketsugu, and H. Ito
Synlett, 28, 1258-1267 (2017).
(187) Combined Gradient Projection / Single Component Artificial Force Induced Reaction (GP/SC-AFIR) Method for an Efficient Search of Minimum Energy Conical Intersection (MECI) Geometries
Y. Harabuchi, T. Taketsugu, and S. Maeda
Chem. Phys. Lett., 674, 141–145 (2017).
(186) Two-Dimensional Corrugated Porous Carbon-, Nitrogen-Framework/Metal Heterojunction for Efficient Multi-Electron Transfer Processes with Controlled Kinetics
K. Sakaushi, A. Lyalin, S. Tominaka, T. Taketsugu, and K. Uosaki
ACS Nano, 11, 1770-1779 (2017).
(185) Interface Effects in Hydrogen Elimination Reaction from Isopropanol by Ni13 Cluster on θ-Al2O3(010) Surface
A. Lyalin, K. Shimizu, and T. Taketsugu
J. Phys. Chem. C, 121, 3488–3495 (2017).
(184) Isomerization in Gold Clusters upon O2 Adsorption
M. Gao, D. Horita, Y. Ono, A. Lyalin, S. Maeda, and T. Taketsugu
J. Phys. Chem. C (Mark Gordon Festschrift issue), 121, 2661–2668 (2017).
(183) Full Rate Constant Matrix Contraction Method for Obtaining Branching Ratio of Unimolecular Decomposition
Y. Sumiya, T. Taketsugu, and S. Maeda
J. Comput. Chem., 38, 101-109 (2017).
(182) Atomically thin hexagonal boron nitride nanofilm for Cu protection: The importance of film perfection
M. H. Khan, S. S. Jamali, A. Lyalin, P. J. Molino, L. Jiang, H. K. Liu, T. Taketsugu, and Z. Huang
Adv. Mater., 29, 1603937 (2017).

2016

(181) Propargyl-assisted Selective Amidation Applied in C-terminal Glycine Peptide Conjugation
K. Vong, S. Maeda, and K. Tanaka
Chem. Eur. J., 22, 18865-18872 (2016).
(180) Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1′-Dimethylstilbene Upon S0 → S1 Excitation
Y. Harabuchi, R. Yamamoto, S. Maeda, S. Takeuchi, T. Tahara, and T. Taketsugu
J. Phys. Chem. A, 120, 8804–8812 (2016).
(179) Ab initio Molecular Dynamics Study of H2 Formation Inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule
T. Kudo, T. Taketsugu, and M. S. Gordon
J. Phys. Chem. A (Mark Gordon Festschrift issue), 120, 8699–8715 (2016).
(178) Catalytic Hydrogenation of Carbon Dioxide with Ammonia-Borane by Pincer-type Phosphorus Compound: A Theoretical Prediction
G. Zeng, S. Maeda, T. Taketsugu, and S. Sakaki
J. Am. Chem. Soc. (Communication), 138, 13481–13484 (2016).
(177) Fragmentation Network of Doubly Charged Methionine: Interpretation Using Graph Theory
D. T. Ha, K. Yamazaki, Y. Wang, M. Alcamí, S. Maeda, H. Kono, F. Martín, and E. Kukk
J. Chem. Phys., 145, 094302 (2016).
(176) Multi-Step Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens
K. Yamazaki, Y. Miyazaki, Y. Harabuchi, T. Taketsugu, S. Maeda, Y. Inokuchi, S.-n. Kinoshita, M. Sumida, Y. Onitsuka, H. Kohguchi, M. Ehara, and T. Ebata
J. Phys. Chem. Lett., 7, 4001-4007 (2016).
(175) Multiple-decker and ring sandwich formation of manganese–benzene organometallic cluster anions: MnnBzn (n = 1–5 and 18)
T. Masubuchi, T. Iwasa, and A. Nakajima
Phys. Chem. Chem. Phys. 18, 26049-26056 (2016).
(174) Highly Efficient Electrochemical Hydrogen Evolution Reaction at Insulating Boron Nitride Nanosheet on Inert Gold Substrate
K. Uosaki, G. Elumalai, H. C. Dinh, A. Lyalin, T. Taketsugu, and H. Noguchi
Scientific Reports, 6, 32217 (2016).
(173) Divide-and-Conquer Hartree–Fock–Bogoliubov Method and Its Application to Conjugated Diradical Systems
M. Kobayashi and T. Taketsugu
Chem. Lett., 45, 1268-1270 (2016).
(172) Theoretical Insight into the Wavelength-dependent Photodissociation Mechanism of Nitric Acid
H. Xiao, S. Maeda, and K. Morokuma
Phys. Chem. Chem. Phys. 18, 24582-24590 (2016).
(171) Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms
W. M. C. Sameera, A. K. Sharma, S. Maeda, and K. Morokuma
Chem. Rec., 16, 2349-2363 (2016).
(170) Orbital energy-based reaction analysis of SN2 reactions
T. Tsuneda, S. Maeda, Y. Harabuchi, and R. Singh
Computation (Special Issue 50th Anniversary of the Kohn-Sham Theory—Advances in Density Functional Theory), 4, 23 (2016).
(169) Structural dynamics of photochemical reactions probed by time-resolved photoelectron spectroscopy using high harmonic pulse
R. Iikubo, T. Sekikawa, Y. Harabuchi, and T. Taketsugu
Faraday Discuss., 194, 147-160 (2016).
(168) Theoretical study on mechanism of the photochemical ligand substitution of fac-[ReI(bpy)(CO)3(PR3)]+ complex
K. Saita, Y. Harabuchi, T. Taketsugu, O. Ishitani, and S. Maeda
Phys. Chem. Chem. Phys., 18, 17557-17564 (2016).
(167) When inert becomes active: fascinating route for catalyst design
A. Lyalin, M. Gao, and T. Taketsugu
Chem. Rec., 16, 2324–2337 (2016).
(166) Theoretical Study of Hydrogenation Catalysis of Phosphorus Compound and Prediction of Catalyst with High Activity and Wide Application Scope
G. Zeng, S. Maeda, T. Taketsugu, and S. Sakaki
ACS Catal., 6, 4859–4870 (2016).
(165) Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces
S. Maeda, Y. Harabuchi, M. Takagi, T. Taketsugu, and K. Morokuma
Chem. Rec., 16, 2232–2248 (2016).
(164) Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes Dibenzofuran Fluorescent?
Y. Harabuchi, T. Taketsugu, and S. Maeda
Chem. Lett., 45, 940-942 (2016).
(163) Three Pillars for Realizing Quantum Mechanical Molecular Dynamics Simulations of Huge Systems: Divide-and-Conquer, Density Functional Tight-Binding, and Massively Parallel Computation
H. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, and H. Nakai
J. Comput. Chem., 37, 1983–1992 (2016).
(162) Core-Structure-Dependent Luminescence of Thiolato-Bridged Copper(I) Cluster Complexes
K. Shimada, A. Kobayashi, Y. Ono, H. Ohara, T. Hasegawa, T. Taketsugu, E. Sakuda, S. Akagi, N. Kitamura, and M. Kato
J. Phys. Chem. C (Kohei Uosaki Festschrift issue), 120, 16002–16011 (2016).
(161) Computational catalysis using the artificial force induced reaction method
W. M. C. Sameera, S. Maeda, and K. Morokuma
Acc. Chem. Res., 49, 763-773 (2016).
(160) Exploring the Mechanism of Ultrafast Intersystem Crossing in Re(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics
Y. Harabuchi, J. Eng, E. Gindensperger, T. Taketsugu, S. Maeda, and C. Daniel
J. Chem. Theory Comput., 12, 2335–2345 (2016).
(159) Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy
T. Iwasa, M. Takenaka, and T. Taketsugu
J. Chem. Phys., 144, 12416 (2016).
(158) Long Range Functionalization of h-BN Monolayer by Carbon Doping
M. Gao, M. Adachi, A. Lyalin, and T. Taketsugu
J. Phys. Chem. C (Kohei Uosaki Festschrift issue), 120, 15993–16001 (2016).
(157) Gold Nanoparticle Decoration of Insulating Boron Nitride Nanosheet on Inert Gold Electrode Towards an Efficient Electrocatalyst for the Reduction of Oxygen to Water
G. Elumalai, H. Noguchi, A. Lyalin, T. Taketsugu, and K. Uosaki
Electrochemistry Communications, 66 53–57 (2016).
(156) Spin-orbit coupling effects on low-lying electronic states of PtCN/PtNC and PdCN/PdNC
Y. Ono, Y. Kondo, M. Kobayashi, and T. Taketsugu
Chem. Lett., 45, 478-480 (2016).
(155) SbおよびTe化合物のリガンド交換・リガンドカップリング反応メカニズム
小林正人, 黒田悠介, 秋葉欣哉, 武次徹也
J. Comput. Chem. Jap., 14, 199-200 (2016).
(154) The effect of Mg2+ incorporation on the structure of calcium carbonate clusters: Investigation by the anharmonic downward distortion following method
J. Kawano, S. Maeda, and T. Nagai
Phys. Chem. Chem. Phys., 18, 2690-2698 (2016).
(153) Coordination Phenomena of Alkali Metal, Alkaline Earth Metal, and Indium Ions with the 1,3,6-Naphthalenetrisulfonate Ion in Protic and Aprotic Solvents
X. Chen, M. Hojo, Z. Chen, and M. Kobayashi
J. Mol. Liq., 214, 369–377 (2016).
(152) Deciphering Time Scale Hierarchy in Reaction Networks
Y. Nagahata, S. Maeda, H. Teramoto, T. Horiyama, T. Taketsugu, and T. Komatsuzaki
J. Phys. Chem. B, 120, 1961–1971 (2016).
(151) Contrasting ring-opening propensities in UV-excited α-pyrone and coumarin
D. Murdock, R. A. Ingle, I. V. Sazanovich, I. P. Clark, Y. Harabuchi, T. Taketsugu, S. Maeda, Andrew J. Orr-Ewing, and Michael N. R. Ashfold
Phys. Chem. Chem. Phys., 18, 2629-2638 (2016).
(150) Non-Totally Symmetric Trifurcation of an SN2 Reaction Pathway
Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, K. Keipert, and M. S. Gordon
J. Comput. Chem., 37, 487-493 (2016).

2015

(149) Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement
Y. Sumiya, Y. Nagahata, T. Komatsuzaki, T. Taketsugu, and S. Maeda
J. Phys. Chem. A, 119, 11641-11649 (2015).
(148) Exploration of quenching pathways of multiluminescent acenes using the GRRM method with the SF-TDDFT method
S. Suzuki, S. Maeda, and K. Morokuma
J. Phys. Chem. A, 119, 11479-11487 (2015).
(147) Response to “Comment on ‘Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au5‘” [J. Chem. Phys. 143, 177101 (2015)]
Y. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu
J. Chem. Phys., 143, 177102 (2015).
(146) Global investigation of potential energy surfaces for the pyrolysis of C1-C3 hydrocarbons: Toward the development of detailed kinetic models from first principles
M. N. Ryazantsev, A. Jamal, S. Maeda, and K. Morokuma
Phys. Chem. Chem. Phys., 17, 27789-27805 (2015).
(145) From Graphene Nanoribbons on Cu (111) to Nanographene on Cu (110): Critical Role of Substrate Structure in the Bottom-Up Fabrication Strategy
K. A. Simonov, N. A. Vinogradov, A. S. Vinogradov, A. V. Generalov, E. M. Zagrebina, G. I. Svirskiy, A. A. Cafolla, T. Carpy, J. P. Cunniffe, T. Taketsugu, A. Lyalin, N. Mårtensson, and A. B. Preobrajenski
ACS NANO, 9, 8997-9011 (2015).
(144) Theoretical Study on the Ligand Coupling Reaction of Hypervalent Pentacoordinate Antimony Compounds
M. Kobayashi, Y. Kuroda, K.-y. Akiba, and T. Taketsugu
Bull. Chem. Soc. Jpn., 88, 1584-1590 (2015).
(143) Exploration of Minimum Energy Conical Intersection Structures of Small Polycyclic Aromatic Hydrocarbons: Impact on the Size Dependence of Fluorescence Quantum Yields
Y. Harabuchi, T. Taketsugu, and S. Maeda
Phys. Chem. Chem. Phys., 17, 22561-22565 (2015).
(142) Second-Order Møller-Plesset Perturbation (MP2) Theory at Finite Temperature: Relation with Surján’s Density Matrix MP2 and Its Application to Linear-Scaling Divide-and-Conquer Method
M. Kobayashi and T. Taketsugu
Theor. Chem. Acc., 134 (Special Issue for Festschrift in honor of P. R. Surján), 107 (2015).
(141) Seven-Coordinate Luminophores: Brilliant Luminescence of Lanthanide Complexes with C3v Geometrical Structures
K. Yanagisawa, T. Nakanishi, Y. Kitagawa, T. Seki, T. Akama, M. Kobayashi, T. Taketsugu, H. Ito, K. Fushimi, and Y. Hasegawa
Eur. J. Inorg. Chem., 2015, 4769-4774 (2015).
(140) Analyses of bifurcation of reaction pathways on a global reaction route map: a case study of gold cluster Au5
Y. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu
J. Chem. Phys., 143, 014301 (2015).
(139) Time-Resolved Photoelectron Spectroscopy of Dissociating 1,2-Butadiene Molecules by High Harmonic Pulses
R. Iikubo, T. Fujiwara, T. Sekikawa, Y. Harabuchi, S. Satoh, T. Taketsugu, and Y. Kayanuma
J. Phys. Chem. Lett., 6, 2463-2468 (2015).
(138) Isomers of benzene on its global network of reaction pathways
H. Tokoyama, H. Yamakado, S. Maeda, and K. Ohno
Bull. Chem. Soc. Jpn., 88, 1284-1290 (2015).
(137) Development of efficient time-evolution method based on three-term recurrence relation
T. Akama, O. Kobayashi, and S. Nanbu
J. Chem. Phys., 142, 204104 (2015).
(136) Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies
S. A. Moteki, H. Maruyama, K. Nakayama, H.-B. Li, G. Petrova, S. Maeda, K. Morokuma, K. Maruoka
Chem. Asian J., 10, 2112–2116 (2015).
(135) Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies
R. Uematsu, E. Yamamoto, S. Maeda, H. Ito, and T. Taketsugu
J. Am. Chem. Soc., 137, 4090–4099 (2015).
(134) Heterodimerization via the Covalent Bonding of Ta@Si16 Nanoclusters and C60 Molecules
M. Nakaya, T. Iwasa, H. Tsunoyama, T. Eguchi, and A. Nakajima
J. Phys. Chem. C, 119, 10962–10968 (2015).
(133) From Roaming Atoms to Hopping Surfaces: Mapping out Global Reaction Routes in Photochemistry
S. Maeda, T. Taketsugu, K. Ohno, and K. Morokuma
J. Am. Chem. Soc. (Perspective), 137, 3433-3445 (2015).
(132) Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation
K. Niimi, T. Taketsugu, and A. Nakayama
Phys. Chem. Chem. Phys., 17, 7872-7880 (2015).
(131) Reactivity of Gold Clusters in the Regime of Structural Fluxionality
M. Gao, A. Lyalin, M. Takagi, S. Maeda, and T. Taketsugu
J. Phys. Chem. C (Current Trends in Clusters and Nanoparticles Conference Special Issue), 119, 11120–11130 (2015).
(130) HXeI and HXeH in Ar, Kr, and Xe Matrices: Experiment and Simulation
C. Zhu, K. Niimi, T. Taketsugu, M. Tsuge, A. Nakayama, and L. Khriachtchev
J. Chem. Phys., 142, 054305 (2015).
(129) Assessment of Density Functionals for the Estimation of Enthalpies of Formation, Barrier Heights, and Ionization Potentials of Selected C1-C5 Oxygenates
A. M. El-Nahas, J. M. Simmie, A. H. Mangood, K. Hirao, J.-W. Song, M. A. Watson, T. Taketsugu, and N. Koga
Mol. Phys. (Special Issue in Honour of Nicholas C. Handy), 113, 1630-1635 (2015).
(128) Synthesis of Yellow and Red Fluorescent 1,3a,6a-Triazapentalene and Theoretical Investigation of Optical Properties
K. Namba, A. Osawa, A. Nakayama, A. Mera, F. Tano, Y. Chuman, E. Sakuda, T. Taketsugu, K. Sakaguchi, N. Kitamura, K. Tanino
Chemical Science, 6, 1083-1093 (2015).
(127) Mechanisms for Breakdown of Halomethanes through Reactions with Ground State Cyano Radicals
P. Farahani, S. Maeda, J. S. Francisco, M. Lundberg
ChemPhysChem, 16, 181-190 (2015).
(126) Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search
S. Maeda, Y. Harabuchi, Y. Ono, T. Taketsugu, and K. Morokuma
Int. J. Quantum Chem. (Special Issue: Theoretical Chemistry in Japan; Front Cover), 115, 258-269 (2015).

2014

(125) Experimental and theoretical studies of the structural and electronic properties of vanadium-benzene sandwich clusters and their anions: VnBzn0/- (n=1-5) and VnBzn-10/- (n=2-5)
T. Masubuchi, T. Iwasa, and A. Nakajima
J. Chem. Phys. 141, 214304 (2014) [8 pages].
(124) Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region
S. Maeda, Y. Harabuchi, T. Taketsugu, and K. Morokuma
J. Phys. Chem. A (David R. Yarkony Festschrift special issue), 118, 12050–12058 (2014).
(123) Quantum Chemical Investigations on the Nonradiative Deactivation Pathways of Cytosine Derivatives
A. Nakayama, S. Yamazaki, and T. Taketsugu
J. Phys. Chem. A, 118, 9429–9437 (2014).
(122) Dynamics Simulations with Spin-Flip Time Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of Cis-Stilbene in pp* States
Y. Harabuchi, K. Keipert, F. Zahariev, T. Taketsugu, and M. S. Gordon
J. Phys. Chem. A (David R. Yarkony Festschrift special issue), 118, 11987–11998 (2014).
(121) Conductometric and UV-Visible Spectroscopic Studies on the Strong Association between Polysulfonic or Dicarboxylic Acids and Their Conjugate Anions in Acetonitrile
M. Hojo, Y. Kondo, K. Zei, K. Okamura, Z. Chen, and M. Kobayashi
Bull. Chem. Soc. Jpn., 87, 98-109 (2014).
(120) Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces
S. Maeda, T. Taketsugu, K. Morokuma, and K. Ohno
Bull. Chem. Soc. Jpn. (The Chemical Society of Japan Award for Young Chemists for 2012), 87, 1315-1334 (2014).
(119) Complete active space second order perturbation theory (CASPT2) study of N(2D) + H2O reaction paths on D1 and D0 potential energy surfaces: direct and roaming pathways
M. Isegawa, F. Liu, S. Maeda, K. Morokuma
J. Chem. Phys., 141, 154303 (2014).
(118) Theoretical Mechanistic Studies on Methyltrioxorhenium-Catalyzed Olefin Cyclopropanation: Stepwise Transfer of a Terminal Methylene Group
G. Luo, Y. Luo, S. Maeda, J. Qu, Z. Hou, K. Ohno
Organometallics, 33, 3840-3846 (2014).
(117) Ab Initio Reaction Pathways for Photodissociation and Isomerization of Nitromethane on Four Singlet Potential Energy Surfaces with Three Roaming Paths
M. Isegawa, F. Liu, S. Maeda, K. Morokuma
J. Chem. Phys., 140, 244310 (2014).
(116) Ultrafast Relaxation Dynamics in trans-1,3-Butadiene Studied by Time-Resolved Photoelectron Spectroscopy with High Harmonic Pulses
A. Makida, H. Igarashi, T. Fujiwara, T. Sekikawa, Y. Harabuchi, and T. Taketsugu
J. Phys. Chem. Lett., 5, 1760–1765 (2014).
(115) Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction – Theoretical suggestion and experimental proof
K. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, and T. Taketsugu
J. Am. Chem. Soc. (Communication), 136, 6542-6545 (2014).
(114) Catalytic Transfer Hydrogenation by Trivalent Phosphorus Compound: Phosphorus-Ligand Cooperation Pathway or PIII/PV Redox Pathway?
G. Zeng, S. Maeda, T. Taketsugu, and S. Sakaki
Angew. Chem. Int. Ed., 53, 4633-4637 (2014).
(113) Exploration of Isomers of Benzene by GRRM/SCC-DFTB
H. Tokoyama, H. Yamakado, S. Maeda, and K. Ohno
Chem. Lett., 43, 702-704 (2014).
(112) Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes
M. Isegawa, S. Maeda, D. J. Tantillo, and K. Morokuma
Chem. Sci., 5, 1555-1560 (2014).
(111) 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
M. Gao, A. Lyalin, S. Maeda, and T. Taketsugu
J. Chem. Theory Comput., 10, 1623-1630 (2014).
(110) Theoretical Study on the Ligand Exchange Reactions of Hypervalent Antimony and Tellurium Compounds
M. Kobayashi and K.-y. Akiba
Organometallics, 33, 1218-1226 (2014).
(109) Gradient of Molecular Hartree-Fock-Bogoliubov Energy with a Linear Combination of Atomic Orbital Quasiparticle Wave Functions
M. Kobayashi
J. Chem. Phys., 140, 084115 (2014).
(108) Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN
A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu
Topics in Catalysis (the special issue devoted to ISHHC-16), 57, 1032-1041 (2014).
(107) Ab Initio Studies on the Photophysics of Uric Acid and its Monohydrates: Role of the Water Molecule
S. Yamazaki, S. Urashima, H. Saigusa, and T. Taketsugu
J. Phys. Chem. A, 118, 1132-1141 (2014).
(106) Vibrational Shifts of HXeCl in Matrix Environments
K. Niimi, A. Nakayama, Y. Ono, and T. Taketsugu
J. Phys. Chem. A, 118, 380-387 (2014).
(105) Direct Pathway for Water Gas Shift Reaction in Gas Phase
Y. Harabuchi, S. Maeda, T. Taketsugu, and K. Ohno
Chem. Lett., 43, 193-195 (2014).
(104) Exploring Transition State Structures for Intramolecular Pathways by the Artificial Force Induced Reaction (AFIR) Method
S. Maeda, T. Taketsugu, and K. Morokuma
J. Comput. Chem., 35, 166-173 (2014).
(103) Multiple Reaction Pathways Operating in the Mechanism of Vinylogous Mannich-type Reaction Activated by a Water Molecule
R. Uematsu, S. Maeda, and T. Taketsugu
Chem. Asian J., 9, 305-312 (2014).

2013

(102) Solvent Effects on the Ultrafast Nonradiative Deactivation Mechanisms of Thymine in Aqueous Solution: Excited-State QM/MM Molecular Dynamics Simulations
A. Nakayama, G. Arai, S. Yamazaki, and T. Taketsugu

J. Chem. Phys., 139, 214304 (2013).
(101) Functionalization of Monolayer h-BN by a Metal Support for the Oxygen Reduction Reaction
A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu

J. Phys. Chem. C., 117, 21359-21370 (2013).
(100) Development of a New Class of Azo-based Fluorescence Probes to Detect Different Levels of Hypoxia
W. Piao, S. Tsuda, Y. Tanaka, S. Maeda, F. Liu, S. Takahashi, Y. Kushida, T. Komatsu, T. Ueno, T. Terai, T. Nakazawa, M. Uchiyama, K. Morokuma, T. Nagano, and K. Hanaoka

Angew. Chem. Int. Ed., 52, 13028-13032 (2013).
(99) Automated search for minimum energy conical intersection geometries between the lowest two singlet states S0/S1-MECIs by the spin-flip TDDFT method
Y. Harabuchi, S. Maeda, T. Taketsugu, N. Minezawa, and K. Morokuma

J. Chem. Theory Comput., 9, 4116-4123 (2013).
(98) Photophysics of Cytosine Tautomers: New Insights into the Nonradiative Decay Mechanisms from MS-CASPT2 Potential Energy Calculations and Excited-state Molecular Dynamics Simulations
A. Nakayama, Y. Harabuchi, S. Yamazaki, and T. Taketsugu

Phys. Chem. Chem. Phys., 15, 12322-12339 (2013).
(97) Theoretical Study on the Photodissociation of Methylamine Involving S1, T1, and S0 States
H.-Y. Xiao, S. Maeda, and K. Morokuma

J. Phys. Chem. A, 117, 5757-5764 (2013).
(96) Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method – Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction
M. Hatanaka, S. Maeda, and K. Morokuma

J. Chem. Theory Comput., 9, 2882-2886 (2013).
(95) Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paterno-Buchi Reaction
S. Maeda, T. Taketsugu, and K. Morokuma

Z. Phys. Chem., 227, 1421-1433 (2013) (Milestones in Physical Chemistry: The Potential Energy Surface, from Eyring and Polanyi to the present day).
(94) Absorption spectra of Na atoms in dense He
N. F. Allard, A. Nakayama, F. Spiegelman, J. F. Kielkopf, and F. Stienkemeier

Euro. Phys. J. D, 67, 52 (2013).
(93) Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms
T. Noro, M. Sekiya, and T. Koga

Theor. Chem. Acc., 132, 1363 (2013).
(92) Nonprecious-metal-assisted Photochemical Hydrogen Production from ortho-Phenylenediamine
T. Matsumoto, H.-C. Chang, M. Wakizaka, S. Ueno, A. Kobayashi, A. Nakayama, T. Taketsugu, and M. Kato

J. Am. Chem. Soc., 135, 8646-8654 (2013).
(91) CASPT2 Study of Photodissociation Pathways of Ketene
H.-Y. Xiao, S. Maeda, and K. Morokuma

J. Phys. Chem. A., 117, 7001-7008 (2013). (JM Bowman Festschrift special issue)
(90) Deuterium Uptake in Magnetic-fusion Devices with Lithium-conditioned Carbon Walls
P. S. Krstic, J. P. Allain, C. N. Taylor, J. Dadras, S. Maeda, K. Morokuma, J. Jakowski, A. Allouche, and C. H. Skinner

Phys. Rev. Lett., 110, 105001 (2013).
(89) A multireference perturbation study of the NN stretching frequency of trans-azobenzene in np* excitation and an implication for the photoisomerization mechanism
Y. Harabuchi, M. Ishii, A. Nakayama, T. Noro, and T. Taketsugu

J. Chem. Phys., 138, 064305 (2013).
(88) Systematic Exploration of the Mechanism of Chemical Reactions: Global Reaction Route Mapping (GRRM) Strategy by the ADDF and AFIR Methods
S. Maeda, K. Ohno, and K. Morokuma

Phys. Chem. Chem. Phys. (perspective), 15, 3683-3701 (2013).
(87) Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D0 and D1 Potential Energy Surfaces
B. Fu, J. M Bowman, H. Xiao, S. Maeda, and K. Morokuma

J. Chem. Theory Comput., 9, 893-900 (2013).
(86) CO oxidation on h-BN supported Au atom
M. Gao, A. Lyalin, and T. Taketsugu

J. Chem. Phys., 138, 034701 (2013).
(85) Theoretical Prediction for Hexagonal BN Based Nanomaterials as Electrocatalyst for Oxygen Reduction Reaction
A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu

Phys. Chem. Chem. Phys., 15, 2809 – 2820 (2013).
(84) Crystal Structure of Ruthenium Phthalocyanine with Di-Axial Monoatomic Ligand: Bis(triphenylphosphine)iminium Dichloro(phthalocyaninato(2-)) ruthenium(III)
D. E. Yu, A. Kikuchi, T. Taketsugu, and T. Inabe

J. Chem., 2013, 486318 (2013).
(83) Oxygen Activation and Dissociation on h-BN Supported Au Atoms
M. Gao, A. Lyalin, and T. Taketsugu

Int. J. Quantum Chem. (ISTCP VII special issue), 113, 443-452 (2013).

2012

(82) Relativistic segmented contraction basis sets with core-valence correlation effects for atoms La-57 through Lu-71: Sapporo-DK-nZP sets (n = D, T, Q)
M. Sekiya, T. Noro, T. Koga, and T. Shimazaki
Theo. Chem. Acc., 131, 1247 (2012).
(81) Theoretical study on water-mediated excited-state multiple proton transfer in 7-azaindole: Significance of hydrogen bond rearrangement
X.-f. Yu, S. Yamazaki, and T. Taketsugu
J. Phys. Chem. A, 116, 10566-10573 (2012).
(80) Trifurcation of the Reaction Pathway
Y. Harabuchi, A. Nakayama, and T. Taketsugu
Comp. Theo. Chem., 1000, 70-74 (2012).
(79) Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction in Combination with ONIOM and Microiteration
S. Maeda, E. Abe, M. Hatanaka, T. Taketsugu, and K. Morokuma
J. Chem. Theory Comput. (Berny Schlegel Festschrif), 8, 5058-5063 (2012).
(78) Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO3
H. Xiao, S. Maeda, and K. Morokuma
J. Chem. Theory Comput., 8, 2600-2605 (2012).
(77) Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited State Roaming
S. Maeda, T. Taketsugu, and K. Morokuma
J. Phys. Chem. Lett., 3, 1900-1907 (2012).
(76) Ab initio prediction of vibrational states of the HeCuF helium-containing complex
T. Tanaka, T. Takayanagi, T. Taketsugu, and Y. Ono
Chem. Phys. Lett., 539-540, 15-18 (2012).
(75) Photoreaction channels of the guanine-cytosine base pair explored by long-range corrected TDDFT calculations
S. Yamazaki and T. Taketsugu
Phys. Chem. Chem. Phys., 14, 8866-8877 (2012).
(74) Catalytic Activity of Au and Au2 on h-BN Surface: Adsorption and Activation of O2
M. Gao, A. Lyalin, and T. Taketsugu
J. Phys. Chem. C, 116, 9054-9062 (2012).
(73) Theoretical Study of the Excited-State Double Proton Transfer in the (3-Methyl-7-Azaindole)-(7-Azaindole) Heterodimer
X.-f. Yu, S. Yamazaki, and T. Taketsugu
J. Comput. Chem., 33, 1701-1708 (2012).
(72) Segmented contracted basis sets for atom H through Xe: Sapporo-(DK)-nZP (n=D,T,Q)
T. Noro, M. Sekiya, and T. Koga
Theo. Chem. Acc., 131, 1124 (2012).
(71) Femtosecond Fluorescence Study of the Reaction Pathways and Nature of the Reactive S1 State of Cis-Stilbene
T. Nakamura, S. Takeuchi, T. Taketsugu, and T. Tahara
Phys. Chem. Chem. Phys., 14, 6218-6225 (2012).
(70) No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO3 → NO + O2
M. P. Grubb, M. L. Warter, H. Xiao, S. Maeda, K. Morokuma, and S. W. North
Science, 335, 1075-1078 (2012).
(69) Dynamics of Deuterium Retention and Sputtering of Li-C-O Surfaces
P. S. Krstic, J. P. Allain, A. Allouche, J. Jakowski, J. Dadras, C. N. Taylor, Z. Yang, K. Morokuma, and S. Maeda
Fusion Eng. Des., 87, 1732-1736 (2012).
(68) Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation
S. Maeda and K. Morokuma
J. Chem. Theory Comput., 8, 380-385 (2012).
(67) Experimental and Theoretical Investigations of Isomerization Reactions of Ionized Acetone and Its Dimer
Y. Matsuda, K. Hoki, S. Maeda, K.-i. Hanaue, K. Ohta, K. Morokuma, N. Mikami, and A. Fujii
Phys. Chem. Chem. Phys., 14, 712-719 (2012).
(66) Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds
S. Maeda, K. Ohno, and K. Morokuma
Adv. Phys. Chem. (special issue on “Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy”), 2012, 268124 (13 pages) (2012).
(65) Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices
A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
J. Chem. Phys., 136, 054506 (2012).
(64) Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil: A Comparative Ab Initio Study
S. Yamazaki and T. Taketsugu
J. Phys. Chem. A, 116, 491-503 (2012).
(63) Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules
Y. Ootani and T. Taketsugu
J. Comput. Chem., 33, 60-65 (2012).

2011

(62) Role of the support effects on the catalytic activity of gold clusters: A density functional theory study
M. Gao, A. Lyalin, and T. Taketsugu
Catalysts (special issue on Gold Catalysts), 1, 18-39 (2011).
(61) Ultrafast Nonradiative Decay of Electronically Excited States of Malachite Green: ab initio Calculations
A. Nakayama and T. Taketsugu
J. Phys. Chem. A, 115, 8808-8815 (2011).
(60) A Significant Role of the Totally Symmetric Valley-Ridge Inflection Point in the Bifurcating Reaction Pathway
Y. Harabuchi and T. Taketsugu
Theo. Chem. Acc. (Prof. Nagase issue), 130, 305-315 (2011).
(59) Molecular mechanisms of the photostability of indigo
S. Yamazaki, A. L. Sobolewski, and W. Domcke
Phys. Chem. Chem. Phys., 13, 1618-1628 (2011).
(58) Concerted or Stepwise Mechanism? CASPT2 and LC-TDDFT Study of the Excited-State Double Proton Transfer in the 7-Azaindole Dimer
X.-f. Yu, S. Yamazaki, and T. Taketsugu
J. Chem. Theory Comput., 7, 1006-1015 (2011).
(57) Thermal Decomposition of 2-Butanol as a Potential Nonfossil Fuel: A Computational Study
A. M. El-Nahas, A. H. Mangood, H. Takeuchi, and T. Taketsugu
J. Phys. Chem. A, 115, 2837-2846 (2011).
(56) Ab Initio Molecular Dynamics Study of the H2 Formation Inside POSS Compounds
T. Kudo, T. Taketsugu and M. S. Gordon
J. Phys. Chem. A, 115, 2679-2691 (2011).
(55) A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface
A. Lyalin and T. Taketsugu
Faraday Discussions, 152, 185-201 (2011).

2010

(54) Photolysis mechanism of a squarylium dye
K. Katayama, T. Shoji, K. Naito, T. Eitoku, and A. Nakayama
J. Photochem. Photobiol. A, 214, 264-268 (2010).
(53) Atomic Radii for Depicting Atoms in a Molecule II: The Effective Atomic Radius and van der Waals Radius from H-1 to Xe-54
H. Tatewaki, Y. Hatano, T. Naka, T. Noro, and S. Yamamoto
Bull. Chem. Soc. Japan, 83, 1203-1210 (2010).
(52) Atomic Radii for Depicting Atoms in a Molecule: Cu in Inert Gas Matrix
T. Naka, Y. Hatano, S. Yamamoto, T. Noro, and H. Tatewaki
Bull. Chem. Soc. Japan, 83, 782-787 (2010).
(51) Reactant Promoted Oxygen Dissociation on Gold Clusters
A. Lyalin and T. Taketsugu
J. Phys. Chem. Lett., 1, 1752-1757 (2010).
(50) Relativistic Correlating Basis Sets for La-57 and Ac-89
M. Sekiya, T. Noro, T. Koga, and S. L. Saito
J. Comput. Chem., 31, 497-499 (2010).
(49) Formation of the Pd atomic chain in hydrogen atmosphere
M. Kiguchi, K. Hashimoto, Y. Ono, T. Taketsugu, and K. Murakoshi
Phys. Rev. B, 81, 195401 (2010).
(48) QM/MM Study of Excited State Solvation Dynamics of Biomolecules
T. Taketsugu, D. Kina, A. Nakayama, T. Noro, and M. S. Gordon
in “Hydrogen Bonding and Transfer in the Excited State,”
edited by K.-L. Han and G.-J. Zhao (Wiley, 2010) pp 579-588.
(47) Ab Initio Study of Xe Adsorption on Graphene
L. Sheng, Y. Ono, and T. Taketsugu
J. Phys. Chem. C, 114, 3544-3548 (2010).
(46) Adsorption of Ethylene on Neutral, Anionic and Cationic Gold Clusters
A. Lyalin and T. Taketsugu
J. Phys. Chem. C, 114, 2484-2493 (2010).
(45) Theoretical study of Ar-MCO (M = Pd, Pt)
Y. Taketsugu, T. Noro, and T. Taketsugu
Chem. Phys. Lett., 484, 139-143 (2010).

2009

(44) Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the np* state
Y. Ootani, K. Satoh, A. Nakayama, T. Noro, and T. Taketsugu
J. Chem. Phys., 131, 194306 (2009).
(43) Relativistic contracted Gaussian-type basis functions for atoms K through Xe
T. Noro, M. Sekiya, T. Koga, S. L. Saito
Chem. Phys. Lett., 481, 229-233 (2009).
(42) Revised model core potentials for third-row transition-metal atoms from Lu to Hg
H. Mori, K. Ueno-Noto, Y. Osanai, T. Noro, T. Fujiwara, M. Klowbukowski, and E. Miyoshi
Chem. Phys. Lett., 476, 317-322 (2009).
(41) Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface
A. Nakayama, T. Taketsugu, and M. Shiga
Chem. Lett., 38, 976-977 (2009).
(40) Cooperative adsorption of O2 and C2H4 on small gold clusters
A. Lyalin and T. Taketsugu
J. Phys. Chem. C (Letter), 113, 12930-12934 (2009).
(39) Nonequilibrium Green’s Function Study on the Electronic Structure and Transportation Behavior of the Conjugated Molecular Junction: Terminal Connections and Intramolecular Connections
H. Liu, W. Ni, J. Zhao, N. Wang, Y. Guo, T. Taketsugu, M. Kiguchi, and K. Murakoshi
J. Chem. Phys., 130, 244501 (2009).
(38) Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution
D. Kina, P. Arora, A. Nakayama, T. Noro, M. S. Gordon, and T. Taketsugu
Int. J. Quantum Chem. (Prof Hirao issue), 109, 2308-2318 (2009).
(37) Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface
A. Nakayama, N. Seki, and T. Taketsugu
J. Chem. Phys., 130, 024107 (2009).
(36) Variable magnetotransport properties in the TPP[Fe(Pc)L2]2 system (TPP = tetraphenylphosphonium, Pc = phthalocyaninato, L = CN, Cl, and Br)
D. E. C. Yu, M. Matsuda, H. Tajima, A. Kikuchi, T. Taketsugu, N. Hanasaki, T. Naito, and T. Inabe
J. Materials Chem., 19, 718-723 (2009).

2008

(35) Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization
S. Takeuchi, S. Ruhman, T. Tsuneda, M. Chiba, T. Taketsugu, and T. Tahara
Science, 322, 1073-1077 (2008).
(34) Core-valence correlating basis sets for alkali and alkaline earth metal atoms
T. Noro, M. Sekiya, and T. Koga
Theor. Chem. Acc., 121, 289-295 (2008).
(33) Path-integral molecular dynamics simulations of BeO embedded in helium clusters: Formation of the stable HeBeO complex
H. Motegi, A. Kakizaki, T. Takayanagi, Y. Taketsugu, T. Taketsugu, and M. Shiga
Chem. Phys., 354, 38-43 (2008).
(32) Ab initio QM/MM molecular dynamics study on the excited state hydrogen transfer of 7-azaindole in water solution
D. Kina, A. Nakayama, T. Noro, T. Taketsugu, and M. S. Gordon
J. Phys. Chem. A, 112, 9675-9683 (2008).
(31) Revised model core potentials for second-row transition metal atoms from Y to Cd
Y. Osanai, E. Soejima, T. Noro, H. Mori, M. S. Mon, M. Klowbukowski, and E. Miyoshi
Chem. Phys. Lett., 463, 230-234 (2008).
(30) Complex-time velocity autocorrelation functions for Lennard-Jones fluids with quantum pair-product propagators
J. Kegerreis, A. Nakayama, and N. Makri
J. Chem. Phys., 128, 184509 (2008).
(29) Accurate ab initio electronic structure calculations of the stable helium complex: HeBeO
T. Takayanagi, H. Motegi, Y. Taketsugu, and T. Taketsugu
Chem. Phys. Lett., 454, 1-6 (2008).
(28) Revised model core potentials for first-row transition-metal atoms from Sc to Zn
Y. Osanai, M. S. Mon, T. Noro, H. Mori, H. Nakashima, M. Klowbukowski, and E. Miyoshi
Chem. Phys. Lett., 452, 210-214 (2008).
(27) Identification of the Matrix Shift: A Fingerprint for Neutral Neon Complex?
Y. Taketsugu, T. Noro, and T. Taketsugu
J. Phys. Chem. A, 112, 1018-1023 (2008).
(26) Ab initio path integral ring polymer molecular dynamics: Vibrational spectra of molecules
M. Shiga and A. Nakayama
Chem. Phys. Lett., 451, 175-181 (2008).
(25) An ab initio molecular dynamics study on the dissociative recombination of HD2O+ + e
M. Kayanuma, T. Taketsugu, and K. Ishii
Theor. Chem. Acc. (Festschrift for Mark Gordon’s 65th birthday), 120, 191-198 (2008).

2007

(24) Ab initio study of KN
K. Ishii, T. Taketsugu, and K. Yamashita
J. Chem. Phys., 127, 194307 (2007).
(23) Theoretical study of the simplest Xe-containing molecule: HXeH
T. Takayanagi, T. Asakura, K. Takahashi, Y. Taketsugu, T. Taketsugu, and T. Noro
Chem. Phys. Lett., 446, 14-19 (2007).
(22) Fermi resonance in CO2: a combined electronic coupled-cluster and vibrational configuration-interaction prediction
V. Rodriguez-Garcia, S. Hirata, K. Yagi, K. Hirao, T. Taketsugu, I. Schweigert, and M. Tasumi
J. Chem. Phys., 126, 124303 (2007).
(21) Relativistic correlating basis sets for actinide atoms from 90Th to 103Lr
T. Noro, M. Sekiya, Y. Osanai, T. Koga, and H. Matsuyama
J. Comput. Chem., 28, 2511-2516 (2007).

2006

(20) Theoretical prediction of noble gas compounds: Ng-Pd-Ng and Ng-Pt-Ng
Yuriko Taketsugu, Tetsuya Taketsugu, and Takeshi Noro
J. Chem. Phys., 125, 154308 (2006).
(19) Symmetrized correlation function for liquid para-hydrogen using complex-time pair-product propagators
A. Nakayama and N. Makri
J. Chem. Phys., 125, 024503 (2006).
(18) Ab initio prediction of the spectroscopic constants of NaN: Another potential candidate for a new Na-bearing interstellar molecule
K. Ishii, T. Taketsugu, and K. Yamashita
Chem. Phys. Lett., 427, 1-4 (2006).
(17) Early history of chemical exchange isotope enrichment and lessons we learn
T. Ishida and Y. Ono
J. Nuclear Science and Technology, 43, 391-399 (2006).
(Dedicated to Late Dr. William Spindel)
(16) Long-time behaviour of quantized distributions in forward-backward semiclassical dynamics
J. Liu, A. Nakayama, and N. Makri
Mol. Phys., 104, 1267-1274 (2006).
(15) Relativistic correlating basis sets for lanthanide atoms from Ce to Lu
M. Sekiya, T. Noro, E. Miyoshi, Y. Osanai, and T. Koga
J. Comput. Chem., 27, 463-470 (2006).
(14) Highly accurate potential energy and dipole moment surfaces for vibrational state calculations of methane
C. Oyanagi, K. Yagi, T. Taketsugu, and K. Hirao
J. Chem. Phys., 124, 064311 (2006).
(13) Ab initio surface hopping simulation on dissociative recombination of H3O+
M. Kayanuma, T. Taketsugu, and K. Ishii
Chem. Phys. Lett, 418, 511-518 (2006).
(12) Reduced-dimensionality and direct trajectory calculations for the C(3PJ) + NH2(2B1) reaction
T. Takayanagi and T. Taketsugu
Chem. Phys. Lett., 417, 143-148 (2006).
(11) 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+ + e → HNC/HCN + H
K. Ishii, A. Tajima, T. Taketsugu, and K. Yamashita
Astrophys. J., 636, 927-931 (2006).

2005

(10) Simulation of dynamical properties of normal and superfluid helium
A. Nakayama and N. Makri
Proc. Natl. Acad. Sci. USA, 102, 4230-4234 (2005).
(9) Metastable-atom-stimulated desorption from dodecanethiolate self-assembled monolayeers
Y. Yamauchi, T. Noro, M. Kurahashi, T. Suzuki, and X. Ju
App. Surf. Sci., 241, 141-145 (2005).
(8) Theoretical study of Pt-Ng and Ng-Pt-Ng (Ng = Ar, Kr, Xe)
Y. Ono, T. Taketsugu, and T. Noro
J. Chem. Phys., 123, 204321 (2005).
(7) An ab initio study of tunneling splittings in the water trimer
M. Takahashi, Y. Watanabe, T. Taketsugu, and D. J. Wales
J. Chem. Phys., 123, 044302 (2005).
Virtual Journal of Biological Physics Research, 10 (2005).
(6) Compact and efficient basis sets of s- and p-block elements for model core potential method
E. Miyoshi, H. Mori, R. Hirayma, Y. Osanai, T. Noro, H. Honda, and M. Klobukowski
J. Chem. Phys., 122, 074104 (2005).
(5) Ab initio prediction of spectroscopic constants of CaN in the lowest 2P, 4S, 2S, and 4P electronic states: A potential candidate for the first calcium-bearing interstellar molecule
K. Ishii and T. Taketsugu
Astrophys. J., 634, L201-L204 (2005).
(4) Ab initio prediction of spectroscopic constants of MgN in X4S and a2P electronic states: another potential candidate for a new Mg-bearing interstellar molecule
K. Ishii and T. Taketsugu
Astrophys. J., 626, L33-L35 (2005).
(3) A vibrational analysis of the 7-azaindole-water complex: anharmonicities using the quartic force field
T. Taketsugu, K. Yagi, and M. S. Gordon
Int. J. Quantum Chem., 104, 758-772 (2005).
(Special issue: Modeling of Vibrational Spectroscopies)
(2) Theoretical study of chemical binding of noble gas atom and transition metal complexes: Ng-NiCO, Ng-NiN2, Ng-CoCO (Ng = He-Xe)
Y. Ono and T. Taketsugu
in “The Nature of the Chemical Bond Revisited” ed by W. Linert
(Monatsch. Chem. 136, Springer Verlag Wien) pp1087-1106 (2005).
(1) Development of a three-dimensional ab initio potential energy surface for the He-Cl2(X) system and its application to solvation structures in the HenCl2 clusters
T. Takayanagi, M. Shiga, and T. Taketsugu
J. Theo. & Comp. Chem. (APCTCC issue), 4, 197-207 (2005).

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