| 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 | 643 | 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 | 145 | 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 | 127 | 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 | 87 | 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 | 48* | 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 |
| 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 | 34 | 2019 |
| 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 | 27 | 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 | 23 | 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 |
| Torsion Potential Works in Rhodopsin¶ A Yamada, T Yamato, T Kakitani, S Yamamoto Photochemistry and photobiology 79 (5), 476-486, 2004 | 17 | 2004 |
| 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 | 16 | 2014 |
| 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 | 15 | 2020 |
| Color tuning mechanism of human red and green visual pigments T Kakitani, Y Beppu, A Yamada Photochemistry and photobiology 70 (4), 686-693, 1999 | 15 | 1999 |
| 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 | 13 | 2017 |
| G-Protein/β-arrestin-linked fluctuating network of G-protein-coupled receptors for predicting drug efficacy and bias using short-term molecular dynamics simulation O Ichikawa, K Fujimoto, A Yamada, S Okazaki, K Yamazaki PloS one 11 (5), e0155816, 2016 | 13 | 2016 |
| 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 | 12 | 2021 |
