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The Journal of Chemical Physics|August 2, 2013
Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave functionMasaaki Saitow, Yuki Kurashige, Takeshi YanaiThe Journal of Physical Chemistry. A|January 8, 2021
Investigating the Nonradiative Decay Pathway in the Excited State of Silepin Derivatives: A Study with Second-Order Multireference Perturbation Wavefunction TheoryNaoto Inai, Daisuke Yokogawa, Takeshi YanaiJournal of Chemical Theory and Computation|November 18, 2015
Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor FactorizationMasaaki Saitow, Yuki Kurashige, Takeshi YanaiJournal of Chemical Theory and Computation|November 22, 2015
More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG TheoryWataru Mizukami, Yuki Kurashige, Takeshi YanaiThe Journal of Chemical Physics|July 9, 2025
Vibrations and the passage through a diabolic point in the anthracene dimerAlexander K Lemmens, Nureshan Dias, Harrison G Tuckman, et al.Journal of Chemical Theory and Computation|November 5, 2025
PyGraSO: Analytical Nuclear Derivatives of Spin-Orbit Coupling for Intersystem Crossing Dynamics SimulationsMasaya Hagai, Kazuhiro J Fujimoto, Takeshi YanaiThe Journal of Physical Chemistry. B|September 15, 2021
Spectral Tuning Mechanism of Photosynthetic Light-Harvesting Complex II Revealed by Ab Initio Dimer Exciton ModelKazuhiro J Fujimoto, Takumi Minoda, Takeshi YanaiJournal of Chemical Theory and Computation|November 18, 2015
Scalar relativistic calculations of hyperfine coupling constants using ab initio density matrix renormalization group method in combination with third-order Douglas-Kroll-Hess transformation: case studies on 4d transition metalsTran Nguyen Lan, Yuki Kurashige, Takeshi YanaiJournal of Chemical Theory and Computation|November 19, 2015
Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic (2)Σ and Vinyl Radicals as Test CasesTran Nguyen Lan, Yuki Kurashige, Takeshi YanaiInorganic Chemistry|May 18, 2026
Hydrogen Atom Transfer Barriers by High-Valent Iron(IV)-Oxo Complexes: A DFT and Multireference Ab Initio StudyVic Austen, Takeshi Yanai, Quan Manh PhungPageof 29