Intrinsic reaction coordinate: Calculation, bifurcation, and automated search S Maeda, Y Harabuchi, Y Ono, T Taketsugu, K Morokuma
International Journal of Quantum Chemistry 115 (5), 258-269, 2015
399 2015 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, ...
Journal of the American Chemical Society 136 (18), 6542-6545, 2014
274 2014 Spectroscopic tracking of structural evolution in ultrafast stilbene photoisomerization S Takeuchi, S Ruhman, T Tsuneda, M Chiba, T Taketsugu, T Tahara
Science 322 (5904), 1073-1077, 2008
257 2008 Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method S Maeda, T Taketsugu, K Morokuma
Journal of computational chemistry 35 (2), 166-173, 2014
202 2014 Ab initio vibrational state calculations with a quartic force field: Applications to K Yagi, K Hirao, T Taketsugu, MW Schmidt, MS Gordon
The Journal of chemical physics 121 (3), 1383-1389, 2004
195 2004 Artificial force induced reaction (AFIR) method for exploring quantum chemical potential energy surfaces S Maeda, Y Harabuchi, M Takagi, T Taketsugu, K Morokuma
The Chemical Record 16 (5), 2232-2248, 2016
185 2016 Direct vibrational self-consistent field method: Applications to K Yagi, T Taketsugu, K Hirao, MS Gordon
The Journal of Chemical Physics 113 (3), 1005-1017, 2000
173 2000 Single-molecule resonance Raman effect in a plasmonic nanocavity RB Jaculbia, H Imada, K Miwa, T Iwasa, M Takenaka, B Yang, E Kazuma, ...
Nature Nanotechnology 15 (2), 105-110, 2020
170 2020 From graphene nanoribbons on Cu (111) to nanographene on Cu (110): critical role of substrate structure in the bottom-up fabrication strategy KA Simonov, NA Vinogradov, AS Vinogradov, AV Generalov, ...
ACS nano 9 (9), 8997-9011, 2015
166 2015 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, ...
Journal of the American Chemical Society 139 (19), 6514-6517, 2017
154 2017 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, D Zhang
Applied Catalysis B: Environmental 238, 51-60, 2018
138 2018 Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ∗ state Y Ootani, K Satoh, A Nakayama, T Noro, T Taketsugu
The Journal of chemical physics 131 (19), 2009
137 2009 Functionalization of monolayer h-BN by a metal support for the oxygen reduction reaction A Lyalin, A Nakayama, K Uosaki, T Taketsugu
The Journal of Physical Chemistry C 117 (41), 21359-21370, 2013
136 2013 Single-phase borophene on Ir (111): formation, structure, and decoupling from the support NA Vinogradov, A Lyalin, T Taketsugu, AS Vinogradov, A Preobrajenski
ACS nano 13 (12), 14511-14518, 2019
127 2019 Generation of full-dimensional potential energy surface of intramolecular hydrogen atom transfer in malonaldehyde and tunneling dynamics K Yagi, T Taketsugu, K Hirao
The Journal of Chemical Physics 115 (23), 10647-10655, 2001
127 2001 From roaming atoms to hopping surfaces: mapping out global reaction routes in photochemistry S Maeda, T Taketsugu, K Ohno, K Morokuma
Journal of the american chemical society 137 (10), 3433-3445, 2015
114 2015 Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction A Lyalin, A Nakayama, K Uosaki, T Taketsugu
Physical Chemistry Chemical Physics 15 (8), 2809-2820, 2013
109 2013 Nonradiative deactivation mechanisms of uracil, thymine, and 5-fluorouracil: A comparative ab initio study S Yamazaki, T Taketsugu
The Journal of Physical Chemistry A 116 (1), 491-503, 2012
108 2012 Chitosan, magnetite, silicon dioxide, and graphene oxide nanocomposites: Synthesis, characterization, efficiency as cisplatin drug delivery, and DFT calculations AS Abdel-Bary, DA Tolan, MY Nassar, T Taketsugu, AM El-Nahas
International Journal of Biological Macromolecules 154, 621-633, 2020
106 2020 Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis- Stilbene in ππ* States Y Harabuchi, K Keipert, F Zahariev, T Taketsugu, MS Gordon
The Journal of Physical Chemistry A 118 (51), 11987-11998, 2014
104 2014 
Andrey LyalinHokkaido UniversityEmail verificata su nims.go.jp