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Journal of Computational Chemistry|May 26, 2018
Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Ni<sub>m</sub> Cu<sub>n-m</sub> (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clustersRaman K Singh, Takeshi Iwasa, Tetsuya TaketsuguThe Journal of Physical Chemistry. A|October 6, 2016
Ab initio Molecular Dynamics Study of H<sub>2</sub> Formation inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen MoleculeTakako Kudo, Tetsuya Taketsugu, Mark S GordonThe Journal of Physical Chemistry. A|March 15, 2011
Ab initio molecular dynamics study of H2 formation inside POSS compoundsTakako Kudo, Tetsuya Taketsugu, Mark S GordonPhysical Chemistry Chemical Physics : PCCP|August 22, 2017
Solvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer: a TDDFT study with the polarizable continuum modelXue-Fang Yu, Shohei Yamazaki, Tetsuya TaketsuguThe Journal of Physical Chemistry. A|October 10, 2012
Theoretical study on water-mediated excited-state multiple proton transfer in 7-azaindole: significance of hydrogen bond rearrangementXue-fang Yu, Shohei Yamazaki, Tetsuya TaketsuguACS Omega|December 13, 2021
Hydration, Prediction of the p<i>K</i> <sub>a</sub>, and Infrared Spectroscopic Study of Sulfonated Polybenzophenone (SPK) Block-Copolymer Hydrocarbon Membranes and Comparisons with NafionSoni Singh, Tetsuya Taketsugu, Raman K SinghJournal of Computational Chemistry|May 3, 2012
Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimerXue-Fang Yu, Shohei Yamazaki, Tetsuya TaketsuguJournal of Chemical Theory and Computation|November 26, 2015
Concerted or Stepwise Mechanism? CASPT2 and LC-TDDFT Study of the Excited-State Double Proton Transfer in the 7-Azaindole DimerXue-Fang Yu, Shohei Yamazaki, Tetsuya TaketsuguThe Journal of Chemical Physics|July 23, 2004
An ab initio study of tunneling splittings in the water dimerYumiko Watanabe, Tetsuya Taketsugu, David J WalesPhysical Chemistry Chemical Physics : PCCP|May 20, 2020
A quantum chemical study of substituent effects on CN bonds in aryl isocyanide molecules adsorbed on the Pt surfaceBen Wang, Min Gao, Kohei Uosaki, et al.Pageof 20