Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
907 2021 SALMON: Scalable Ab-initio Light–Matter simulator for Optics and Nanoscience M Noda, SA Sato, Y Hirokawa, M Uemoto, T Takeuchi, S Yamada, ...
Computer Physics Communications 235, 356-365, 2019
175 2019 MODYLAS: A highly parallelized general-purpose molecular dynamics simulation program for large-scale systems with long-range forces calculated by fast multipole method (FMM … Y Andoh, N Yoshii, K Fujimoto, K Mizutani, H Kojima, A Yamada, ...
Journal of Chemical Theory and Computation 9 (7), 3201-3209, 2013
131 2013 All-atom molecular dynamics calculation study of entire poliovirus empty capsids in solution Y Andoh, N Yoshii, A Yamada, K Fujimoto, H Kojima, K Mizutani, ...
The Journal of Chemical Physics 141 (16), 2014
90 2014 Multiscale time-dependent density functional theory for a unified description of ultrafast dynamics: Pulsed light, electron, and lattice motions in crystalline solids A Yamada, K Yabana
Physical Review B 99 (24), 245103, 2019
56 2019 Energy transfer from intense laser pulse to dielectrics in time-dependent density functional theory A Yamada, K Yabana
The European Physical Journal D 73 (5), 87, 2019
47 2019 Role of protein in the primary step of the photoreaction of yellow protein A Yamada, T Ishikura, T Yamato
PROTEINS: Structure, Function, and Bioinformatics 55 (4), 1063-1069, 2004
46 2004 A computational study on the stability of the protonated Schiff base of retinal in rhodopsin A Yamada, T Kakitani, S Yamamoto, T Yamato
Chemical physics letters 366 (5-6), 670-675, 2002
34 2002 Defect mode passband lasing in self-assembled photonic crystal K Zhong, L Liu, X Xu, M Hillen, A Yamada, X Zhou, N Verellen, K Song, ...
Acs Photonics 3 (12), 2330-2337, 2016
33 2016 Ab initio MO study on potential energy surfaces for twisting around C7 C8 and C4–C7 bonds of coumaric acid A Yamada, S Yamamoto, T Yamato, T Kakitani
Journal of Molecular Structure: THEOCHEM 536 (2-3), 195-201, 2001
31 2001 Modification of molecular conductance by in situ deprotection of thiol-based porphyrin Q Zhou, A Yamada, Q Feng, A Hoskins, BD Dunietz, KM Lewis
ACS applied materials & interfaces 9 (19), 15901-15906, 2017
29 2017 Achieving predictive description of molecular conductance by using a range-separated hybrid functional A Yamada, Q Feng, A Hoskins, KD Fenk, BD Dunietz
Nano letters 16 (10), 6092-6098, 2016
25 2016 Direct measure of functional importance visualized atom‐by‐atom for photoactive yellow protein: Application to photoisomerization reaction A Yamada, T Ishikura, T Yamato
Proteins: Structure, Function, and Bioinformatics 55 (4), 1070-1077, 2004
23 2004 Intersystem Crossing in Tetrapyrrolic Macrocycles. A First-Principles Analysis S Bhandari, S Sarkar, A Schubert, A Yamada, J Payne, M Ptaszek, ...
The Journal of Physical Chemistry C 125 (24), 13493-13500, 2021
17 2021 On the role of the special pair in photosystems as a charge transfer rectifier BDD Huseyin Aksu, Alexander Schubert, Atsushi Yamada, Srijana Bhandari, Geva ...
J. Phys. Chem. B 124, 1987-1994, 2020
17 2020 A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer … A Yamada, H Kojima, S Okazaki
The Journal of Chemical Physics 141 (8), 2014
17 2014 Torsion Potential Works in Rhodopsin¶ A Yamada, T Yamato, T Kakitani, S Yamamoto
Photochemistry and photobiology 79 (5), 476-486, 2004
17 2004 High-order harmonic generation in semiconductors driven at near-and mid-infrared wavelengths D Freeman, A Kheifets, S Yamada, A Yamada, K Yabana
Physical Review B 106 (7), 075202, 2022
16 2022 Valley polarization control in A Hashmi, S Yamada, A Yamada, K Yabana, T Otobe
Physical Review B 105 (11), 115403, 2022
15 2022 Conductance of Junctions with Acetyl-Functionalized Thiols: A First-Principles-Based Analysis A Yamada, Q Feng, Q Zhou, A Hoskins, KM Lewis, BD Dunietz
The Journal of Physical Chemistry C 121 (19), 10298-10304, 2017
15 2017 