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Journal of Computational Chemistry|April 25, 2017
A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin (n = 12-20) clustersOsvaldo Yañez, Alejandro Vásquez-Espinal, Diego Inostroza, et al.Journal of Computational Chemistry|April 15, 2017
Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case studyMarika Savarese, Umberto Raucci, Ryoichi Fukuda, et al.Journal of Computational Chemistry|April 19, 2017
Are induced fit protein conformational changes caused by ligand-binding predictable? A molecular dynamics investigationCen Gao, Jeremy Desaphy, Michal ViethJournal of Computational Chemistry|October 14, 2016
Variation of free-energy landscape of the p53 C-terminal domain induced by acetylation: Enhanced conformational samplingShinji Iida, Tadaaki Mashimo, Takashi Kurosawa, et al.Journal of Computational Chemistry|May 13, 2014
Site-directed analysis on protein hydrophobicitySong-Ho Chong, Sihyun HamJournal of Computational Chemistry|March 1, 2008
The generalized Born/volume integral implicit solvent model: estimation of the free energy of hydration using London dispersion instead of atomic surface areaPaul LabuteJournal of Computational Chemistry|March 1, 2008
Basis set dependence of solute-solvent interaction energy of benzene in water: a HF/DFT studyLaban Bondesson, Elias Rudberg, Yi Luo, et al.Journal of Computational Chemistry|September 14, 2019
Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation TheorySaeedreza Emamian, Tian Lu, Holger Kruse, et al.Journal of Computational Chemistry|April 30, 2015
Ab initio ground-state potential energy function and vibration-rotation energy levels of imidogen, NHJacek KoputJournal of Computational Chemistry|April 10, 2020
Surface-enhanced Raman scattering of M2 -pyrazine-M2 (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependenceMasaya Miyamoto, Masahiko HadaPageof 595