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Angewandte Chemie (International Ed. in English)|January 16, 2023
Machine-Learning Classification for the Prediction of Catalytic Activity of Organic Photosensitizers in the Nickel(II)-Salt-Induced Synthesis of PhenolsNaoki Noto, Akira Yada, Takeshi Yanai, et al.Journal of Chemical Theory and Computation|November 22, 2015
Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of SpiropyranFengyi Liu, Yuki Kurashige, Takeshi Yanai, et al.The Journal of Chemical Physics|June 9, 2023
Studying excited-state-specific perturbation theory on the Thiel setRachel Clune, Jacqueline A R Shea, Tarini S Hardikar, et al.Journal of the American Chemical Society|January 18, 2024
Spectral Tuning and Excitation-Energy Transfer by Unique Carotenoids in Diatom Light-Harvesting AntennaKazuhiro J Fujimoto, Takuya Seki, Takumi Minoda, et al.Journal of Chemical Theory and Computation|October 10, 2018
Electronically Excited Solute Described by RISM Approach Coupled with Multireference Perturbation Theory: Vertical Excitation Energies of Bioimaging ProbesRyosuke Y Shimizu, Takeshi Yanai, Yuki Kurashige, et al.The Journal of Chemical Physics|July 24, 2008
Basis set limit Hartree-Fock and density functional theory response property evaluation by multiresolution multiwavelet basisHideo Sekino, Yasuyuki Maeda, Takeshi Yanai, et al.The Journal of Chemical Physics|June 15, 2022
Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation methodJ César Cruz, Jorge Garza, Takeshi Yanai, et al.The Journal of Chemical Physics|February 12, 2014
Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexesTravis V Harris, Yuki Kurashige, Takeshi Yanai, et al.Scientific Reports|September 6, 2022
Determination of FRET orientation factor between artificial fluorophore and photosynthetic light-harvesting 2 complex (LH2)Kazuhiro J Fujimoto, Tomoya Miyashita, Takehisa Dewa, et al.Journal of Chemical Theory and Computation|April 23, 2020
Artificial Neural Networks Applied as Molecular Wave Function SolversPeng-Jian Yang, Mahito Sugiyama, Koji Tsuda, et al.Pageof 29