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Koichiro Kato
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Experimentally Determined Redox Potentials of Individual (n,m) Single‐Walled Carbon Nanotubes
Y Tanaka, Y Hirana, Y Niidome, K Kato, S Saito, N Nakashima
Angewandte Chemie International Edition 48 (41), 7655-7659, 2009
1792009
Implementation of Pair Interaction Energy DecompositionAnalysis and Its Applications to Protein-Ligand Systems
T Tsukamoto, K Kato, A Kato, T Nakano, Y Mochizuki, K Fukuzawa
J. Comput. Chem., Jpn 14, 1-9, 2015
39*2015
Modeling of hydroxyapatite–peptide interaction based on fragment molecular orbital method
K Kato, K Fukuzawa, Y Mochizuki
Chemical Physics Letters 629, 58-64, 2015
222015
Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations
M Machida, K Kato, M Shiga
The Journal of chemical physics 148 (10), 102324, 2018
202018
Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation
K Kato, T Honma, K Fukuzawa
Journal of Molecular Graphics and Modelling 100, 107695, 2020
172020
Geometries, electronic structures and energetics of small-diameter single-walled carbon nanotubes
K Kato, S Saito
Physica E: Low-dimensional Systems and Nanostructures 43 (3), 669-672, 2011
122011
High-precision atomic charge prediction for protein systems using fragment molecular orbital calculation and machine learning
K Kato, T Masuda, C Watanabe, N Miyagawa, H Mizouchi, S Nagase, ...
Journal of chemical information and modeling 60 (7), 3361-3368, 2020
112020
Twisting effects on carbon nanotubes: A first-principles study with helical symmetry operations
K Kato, T Koretsune, S Saito
Journal of Physics: Conference Series 302 (1), 012007, 2011
112011
An integrated approach to unravel a crucial structural property required for the function of the insect steroidogenic Halloween protein Noppera-bo
K Koiwai, K Inaba, K Morohashi, S Enya, R Arai, H Kojima, T Okabe, ...
Journal of Biological Chemistry 295 (20), 7154-7167, 2020
92020
Energetics and electronic properties of twisted single-walled carbon nanotubes
K Kato, T Koretsune, S Saito
Physical Review B 85 (11), 115448, 2012
92012
Interaction between calcite and adsorptive peptide analyzed by fragment molecular orbital method
K Kato, K Fukuzawa, Y Mochizuki
Japanese Journal of Applied Physics 58 (12), 120906, 2019
62019
Current Status of ABINIT-MP as a FMO Program and Related Works with Machine Learning
Y Mochizuki, K Sakakura, Y Akinaga, K Kato
JOURNAL OF COMPUTER CHEMISTRY-JAPAN 16 (5), 119-122, 2017
62017
Fragmentation at sp2 carbon atoms in fragment molecular orbital method
Y Akinaga, K Kato, T Nakano, K Fukuzawa, Y Mochizuki
Journal of Computational Chemistry 41 (15), 1416-1420, 2020
52020
Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins
K Fukuzawa, K Kato, C Watanabe, Y Kawashima, Y Handa, A Yamamoto, ...
Journal of chemical information and modeling 61 (9), 4594-4612, 2021
32021
Discovery of new microscopic structures in surface water on graphene using data science
K Kato, Y Maekawa, N Watanabe, K Sasaoka, T Yamamoto
Japanese Journal of Applied Physics 59 (2), 025001, 2020
22020
The ABINIT-MP Program
Y Mochizuki, T Nakano, K Sakakura, Y Okiyama, H Watanabe, K Kato, ...
Recent Advances of the Fragment Molecular Orbital Method, 53-67, 2021
12021
An integrated approach unravels a crucial structural property for the function of the insect steroidogenic Halloween protein Noppera-bo
K Koiwai, K Inaba, K Morohashi, S Enya, R Arai, H Kojima, T Okabe, ...
bioRxiv, 781070, 2019
12019
FMO プログラム ABINIT-MP の開発状況と機械学習との連携
望月祐志, 坂倉耕太, 秋永宜伸, 加藤幸一郎, 渡邊啓正, 沖山佳生, ...
Journal of Computer Chemistry, Japan 16 (5), 119-122, 2017
12017
相互作用エネルギー成分分割解析機能 PIEDA の実装とタンパク質-リガンド間の相互作用解析
塚本貴志, 加藤幸一郎, 加藤昭史, 中野達也, 望月祐志, 福澤薫
Journal of Computer Chemistry, Japan, 2014-0039, 2015
12015
(Invited, Digital Presentation) Ortho-Substituent Structure Design in Aryldiazonium Salts for Defect Photoluminescence Modulation of Locally Functionalized Single-Walled Carbon …
T Shiraki, B Yu, S Naka, K Kato, T Fujigaya
ECS Meeting Abstracts, 734, 2022
2022
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