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Journal of Computational Chemistry|June 20, 2017
Gas adsorption in Mg-porphyrin-based porous organic frameworks: A computational simulation by first-principles derived force fieldYujia Pang, Wenliang Li, Jingping ZhangJournal of Computational Chemistry|July 12, 2017
Mechanistic investigation inspired "on water" reaction for hydrobromic acid-catalyzed Friedel-Crafts-type reaction of β-naphthol and formaldehydeShanshan Cao, Haiyan Yuan, Yang Yang, et al.Journal of Computational Chemistry|July 12, 2017
Reply to "Molecular mechanics models for the image charge"Stefano CorniJournal of Computational Chemistry|May 5, 2017
Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solutionTeerapong Pirojsirikul, Andreas W Götz, John Weare, et al.Journal of Computational Chemistry|July 5, 2017
Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding methodInaki Morao, Dmitri G Fedorov, Roger Robinson, et al.Journal of Computational Chemistry|July 5, 2017
W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methodsAmir Karton, Nitai Sylvetsky, Jan M L MartinJournal of Computational Chemistry|July 2, 2017
An interaction potential to study the thermal structure evolution of a thermoelectric material: β-Cu2 SeSadanandam Namsani, Bhasker Gahtori, Sushil Auluck, et al.Journal of Computational Chemistry|August 25, 2016
Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradientsRoman Łazarski, Asbjörn Manfred Burow, Lukáš Grajciar, et al.Journal of Computational Chemistry|December 23, 2009
The QM-MM interface for CHARMM-deMonBogdan Lev, Rui Zhang, Aurélien de la Lande, et al.Journal of Computational Chemistry|December 25, 2009
Basic ingredients of free energy calculations: a reviewClara D Christ, Alan E Mark, Wilfred F van GunsterenPageof 593