De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network

von Tashiro, Motomichi
Veröffentlicht in: Journal of computational chemistry (2021)

Local response dispersion method in periodic systems Implementation and assessment

von Ikabata, Yasuhiro
Veröffentlicht in: Journal of computational chemistry (2015)

Linearity condition for orbital energies in density functional theory (III) benchmark of total energies

von Imamura, Yutaka
Veröffentlicht in: Journal of computational chemistry (2013)

Kinetic energy decomposition scheme based on information theory

von Imamura, Yutaka
Veröffentlicht in: Journal of computational chemistry (2013)

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

von Tsuchimochi, Takashi
Veröffentlicht in: Journal of computational chemistry (2008)

Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory

von Imamura, Yutaka
Veröffentlicht in: Journal of computational chemistry (2008)

Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles application to C2H4--CH4 complexes

von Imamura, Yutaka
Veröffentlicht in: Journal of computational chemistry (2008)

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approxim...

von Imamura, Yutaka
Veröffentlicht in: Journal of computational chemistry (2007)