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The Journal of Chemical Physics|February 23, 2026
Concerted proton-electron transfer via vibration correlation function approach with effective anharmonicity: Beyond classical approximation with Duschinsky effectsTsubasa Iino, Shion Sendo, Takeshi YanaiThe Journal of Chemical Physics|February 8, 2023
Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equationsTsubasa Iino, Toru Shiozaki, Takeshi YanaiThe Journal of Chemical Physics|October 3, 2025
Assessment of the time correlation function-based approach for absorption spectrum calculations using time-dependent density functional theory and molecular dynamics simulationsShion Sendo, Kazuhiro J Fujimoto, Tomoya Miyashita, et al.Angewandte Chemie (International Ed. in English)|June 26, 2024
Zwitterionic Acridinium Amidate: A Nitrogen-Centered Radical Catalyst for Photoinduced Direct Hydrogen Atom TransferLukas-Maximilian Entgelmeier, Soichiro Mori, Shion Sendo, et al.Physical Chemistry Chemical Physics : PCCP|November 9, 2019
A novel ring-shaped reaction pathway with interconvertible intermediates in chitinase A as revealed by QM/MM simulation combined with a one-dimensional projection techniqueTsubasa Iino, Minoru Sakurai, Tadaomi FurutaThe Journal of Chemical Physics|March 3, 2012
Canonical transcorrelated theory with projected Slater-type geminalsTakeshi Yanai, Toru ShiozakiThe Journal of Chemical Physics|June 25, 2009
High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compoundsYuki Kurashige, Takeshi YanaiThe Journal of Chemical Physics|March 23, 2020
A multireference coupled-electron pair approximation combined with complete-active space perturbation theory in local pair-natural orbital frameworkMasaaki Saitow, Takeshi YanaiThe Journal of Chemical Physics|December 3, 2013
Flexible nuclear screening approximation to the two-electron spin-orbit coupling based on ab initio parameterizationJakub Chalupský, Takeshi YanaiJournal of Chemical Theory and Computation|August 2, 2016
Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation TheoryToru Shiozaki, Takeshi YanaiPageof 12