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Journal of Computational Chemistry|March 1, 2017
Ab initio potential energy surface and vibration-rotation energy levels of sulfur dioxideJacek KoputJournal of Computational Chemistry|March 21, 2017
Numerical interpretation of molecular surface field in dielectric modeling of solvationChanghao Wang, Li Xiao, Ray LuoJournal of Computational Chemistry|August 21, 2019
Transformation of organic sulfur and its functional groups in nantong and laigang coal under microwave irradiationYue Wu, Shengfu Zhang, Shuangshuang Cai, et al.Journal of Computational Chemistry|August 22, 2019
Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3 X@C80 (X = C, N, and O)Yao-Xiao Zhao, Meng-Yang Li, Yi-Ming Xiong, et al.Journal of Computational Chemistry|August 27, 2020
Block deformation analysis: Density matrix blocks as intramolecular deformation densityIsa Ravaei, Seyed Mohammad AzamiJournal of Computational Chemistry|March 20, 2019
A Boundary-Integral Approach for the Poisson-Boltzmann Equation with Polarizable Force FieldsChristopher D CooperJournal of Computational Chemistry|March 20, 2019
RASPT2 study of the valence excited states of an iron-porphyrin-carbonyl model complexNadia Ben Amor, Marie-Catherine HeitzJournal of Computational Chemistry|December 30, 2003
Class I ribonucleotide reductase revisited: the effect of removing a proton on Glu441Vladimir Pelmenschikov, Kyung-Bin Cho, Per E M SiegbahnJournal of Computational Chemistry|December 8, 2004
Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generationZuzana Benkova, Andrzej J Sadlej, Roma E Oakes, et al.Journal of Computational Chemistry|December 8, 2004
Reduced-size polarized basis sets for calculations of molecular electric properties. II. Simulation of the Raman spectraRoma E Oakes, Steven E J Bell, Zuzana Benkova, et al.Pageof 593