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Journal of Computational Chemistry|August 2, 2014
Software package SIMPRE--revisitedMirosław Karbowiak, Czesław RudowiczJournal of Computational Chemistry|July 22, 2014
A two-scale approach to electron correlation in multiconfigurational perturbation theoryPooria Farahani, Daniel Roca-Sanjuán, Francesco AquilanteJournal of Computational Chemistry|July 22, 2014
Performance of density-functional tight-binding models in describing hydrogen-bonded anionic-water clustersSoran Jahangiri, Lemin Cai, Gilles H PeslherbeJournal of Computational Chemistry|July 22, 2014
Red and blue shifted hydridic bondsMirosław JabłońskiJournal of Computational Chemistry|July 22, 2014
DFT assessment of the spectroscopic constants and absorption spectra of neutral and charged diatomic species of group 11 and 14 elementsAthanassios C TsipisJournal of Computational Chemistry|July 23, 2014
Shape-based virtual screening with volumetric aligned molecular shapesDavid Ryan Koes, Carlos J CamachoJournal of Computational Chemistry|November 5, 2013
A comprehensive conformational analysis of tryptophan, its ionic and dimeric formsUppula Purushotham, G Narahari SastryJournal of Computational Chemistry|November 5, 2013
Exploring transition state structures for intramolecular pathways by the artificial force induced reaction methodSatoshi Maeda, Tetsuya Taketsugu, Keiji MorokumaJournal of Computational Chemistry|December 3, 2013
A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: application to molybdocene-cysteine complexesDimas Suárez, Natalia Díaz, Ramón LópezJournal of Computational Chemistry|September 6, 2013
Two-dimensional replica-exchange method for predicting protein-ligand binding structuresHironori Kokubo, Toshimasa Tanaka, Yuko OkamotoPageof 593