Showing results (2791-2800 of 5,944) with videos related to
Sort By:
Pageof 595
Journal of Computational Chemistry|July 8, 2020
Structural and electronic properties of defective 2D transition metal dichalcogenide heterostructuresAdriana Pecoraro, Eduardo Schiavo, Pasqualino Maddalena, et al.Journal of Computational Chemistry|July 4, 2020
Quantum chemical topology at the spin-orbit configuration interaction level: Application to astatine compoundsCecilia Gomez Pech, Pi A B Haase, Dumitru-Claudiu Sergentu, et al.Journal of Computational Chemistry|July 19, 2012
DataPipeline: automated importing and fitting of large amounts of biophysical dataDamien Farrell, Jens Erik NielsenJournal of Computational Chemistry|June 26, 2012
DNA base stacking: the stacked uracil/uracil and thymine/thymine minimaRuairidh S Hunter, Tanja van MourikJournal of Computational Chemistry|July 21, 2012
Vibrational frequency scale factors for density functional theory and the polarization consistent basis setsMarie L Laury, Matthew J Carlson, Angela K WilsonJournal of Computational Chemistry|July 21, 2012
Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation modelIty Sharma, George A KaminskiJournal of Computational Chemistry|July 24, 2012
Extension of the CHARMM General Force Field to sulfonyl-containing compounds and its utility in biomolecular simulationsWenbo Yu, Xibing He, Kenno Vanommeslaeghe, et al.Journal of Computational Chemistry|September 1, 2012
Configuration space partitioning and matrix buildup scaling for the vibrational configuration interaction methodAndriy Samsonyuk, Christoph ScheurerJournal of Computational Chemistry|September 22, 2012
BaTiO3-based nanolayers and nanotubes: first-principles calculationsRobert A Evarestov, Andrei V Bandura, Dmitrii D KuruchJournal of Computational Chemistry|September 22, 2012
New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexesAngelika Baranowska-Łączkowska, Berta Fernández, Robert ZaleśnyPageof 595