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Journal of Computational Chemistry|May 21, 2016
Comparing three stochastic search algorithms for computational protein design: Monte Carlo, replica exchange Monte Carlo, and a multistart, steepest-descent heuristicDavid Mignon, Thomas SimonsonJournal of Computational Chemistry|May 31, 2016
Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densitiesFernando José Holguín-Gallego, Rodrigo Chávez-Calvillo, Marco García-Revilla, et al.Journal of Computational Chemistry|April 10, 2016
A theoretical description of charge reorganization energies in molecular organic P-type semiconductorsCharlotte Brückner, Bernd EngelsJournal of Computational Chemistry|May 25, 2016
pKa prediction for acidic phosphorus-containing compounds using multiple linear regression with computational descriptorsDonghai Yu, Ruobing Du, Ji-Chang XiaoJournal of Computational Chemistry|August 10, 2017
Early days of quantum crystallography: A personal accountVladimir TsirelsonJournal of Computational Chemistry|August 12, 2017
Prediction of the reduction potential in transition-metal containing complexes: How expensive? For what accuracy?Guangchao Liang, Nathan J DeYonker, Xuan Zhao, et al.Journal of Computational Chemistry|August 9, 2017
Simple models for nonpolar solvation: Parameterization and testingEleni Michael, Savvas Polydorides, Thomas Simonson, et al.Journal of Computational Chemistry|September 20, 2017
The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical studyFilip Šebesta, Mateusz Z Brela, Silvia Diaz, et al.Journal of Computational Chemistry|September 27, 2017
The extent of the glass transition from molecular simulation revealing an overcrank effectFrançois Godey, Alexandre Fleury, Aziz Ghoufi, et al.Journal of Computational Chemistry|September 2, 2017
Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteinsRyuhei Harada, Yasuteru ShigetaPageof 593