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The Journal of Chemical Physics|July 9, 2018
Large-scale relativistic complete active space self-consistent field with robust convergenceRyan D Reynolds, Takeshi Yanai, Toru Shiozaki
ACS Omega|June 13, 2022
Machine-Learning- and Knowledge-Based Scoring Functions Incorporating Ligand and Protein FingerprintsKazuhiro J Fujimoto, Shota Minami, Takeshi Yanai
Journal of Chemical Theory and Computation|July 8, 2020
Projector Augmented Wave Method with Gauss-Type Atomic Orbital Basis: Implementation of the Generalized Gradient Approximation and Mesh Grid QuadratureXiao-Gen Xiong, Akira Sugiura, Takeshi Yanai
Physical Chemistry Chemical Physics : PCCP|July 21, 2023
A quantum chemical study on the anti-SARS-CoV-2 activity of TMPRSS2 inhibitorsAkihiro Kondo, Kazuhiro J Fujimoto, Takeshi Yanai
Journal of Chemical Theory and Computation|July 1, 2020
Improved RISM-CASSCF Optimization via State-Average Treatment and Damping for Characterizing Excited Molecules in Solution with Multireference Perturbation TheoryRyosuke Y Shimizu, Takeshi Yanai, Daisuke Yokogawa
Nature Communications|April 7, 2023
Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistrySeunghoon Lee, Joonho Lee, Huanchen Zhai, et al.
The Journal of Physical Chemistry. A|January 24, 2022
Substituent and Solvent Effects on the Photoisomerization of Cinnamate Derivatives: An XMS-CASPT2 StudyAtsuro Nomoto, Naoto Inai, Takeshi Yanai, et al.
Physical Chemistry Chemical Physics : PCCP|April 2, 2014
Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theoryYuki Kurashige, Masaaki Saitow, Jakub Chalupský, et al.
The Journal of Chemical Physics|May 16, 2024
Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitalsManami Hayashi, Masaaki Saitow, Kazuma Uemura, et al.
The Journal of Chemical Physics|April 24, 2023
Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitalsKazuma Uemura, Masaaki Saitow, Takaki Ishimaru, et al.
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