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JACS Au|January 5, 2022
A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element DerivativesQuan Manh Phung, Yasin Muchammad, Takeshi Yanai, et al.
The Journal of Chemical Physics|November 10, 2014
Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization groupYuki Kurashige, Jakub Chalupský, Tran Nguyen Lan, et al.
The Journal of Chemical Physics|July 23, 2004
A long-range-corrected time-dependent density functional theoryYoshihiro Tawada, Takao Tsuneda, Susumu Yanagisawa, et al.
The Journal of Chemical Physics|November 10, 2009
Ab initio study of the excited singlet states of all-trans alpha,omega-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximationWataru Mizukami, Yuki Kurashige, Masahiro Ehara, et al.
Physical Chemistry Chemical Physics : PCCP|November 20, 2020
Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis setsQuan Manh Phung, Masaya Hagai, Xiao-Gen Xiong, et al.
Physical Chemistry Chemical Physics : PCCP|February 26, 2015
Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree-Fock and density functional theory via linear responseTakeshi Yanai, George I Fann, Gregory Beylkin, et al.
The Journal of Physical Chemistry Letters|May 23, 2024
Molecular Mechanisms behind Circular Dichroism Spectral Variations between Channelrhodopsin and Heliorhodopsin DimersKazuhiro J Fujimoto, Yuta A Tsuzuki, Keiichi Inoue, et al.
Chemical Communications (Cambridge, England)|October 8, 2025
Seeded control of symmetry-directed diverse chiral π-stacked benzothiadiazole assemblies with leucine-based diamide unitsSaeko Yamada, Naoto Inai, Soichiro Ogi, et al.
The 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.
Science Advances|January 31, 2024
Extended theoretical modeling of reverse intersystem crossing for thermally activated delayed fluorescence materialsMasaya Hagai, Naoto Inai, Takuma Yasuda, et al.
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