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Journal of Computational Chemistry|December 28, 2022
Mechanism of β-hairpin formation in AzoChignolin and ChignolinRichard L Zschau, Martin ZachariasJournal of Computational Chemistry|December 29, 2022
Interaction energy of Cl2 and Br2 with H2 O: Exchange, dispersion and density the crucial ingredientsCercis Morera-Boado, Margarita I Bernal-UruchurtuJournal of Computational Chemistry|July 8, 2021
Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane moleculesGabriel I Pagola, Marta B Ferraro, Patricio F Provasi, et al.Journal of Computational Chemistry|July 10, 2021
Intramolecular interactions play key role in stabilization of pHLIP at acidic conditionsNicolas Frazee, Blake MertzJournal of Computational Chemistry|June 12, 2021
Parameterizing elastic network models to capture the dynamics of proteinsPatrice Koehl, Henri Orland, Marc DelarueJournal of Computational Chemistry|May 27, 2022
Upack program package for crystal structure prediction: Force fields and crystal structure generation for small carbohydrate moleculesBouke P van Eijck, Jan KroonJournal of Computational Chemistry|May 27, 2022
Exact analytical loop closure in proteins using polynomial equationsWilliam J Wedemeyer, Harold A ScheragaJournal of Computational Chemistry|May 27, 2022
Electron pairing and chemical bonds: Bonding in hypervalent molecules from analysis of Fermi holesRobert Ponec, Anthony J DubenJournal of Computational Chemistry|May 27, 2022
Simulation of slow reaction with quantum character: Neutral hydrolysis of carboxylic esterMarc F Lensink, Janez Mavri, Herman J C BerendsenJournal of Computational Chemistry|May 18, 2022
Quantum chemical rovibrational analysis of aminoborane and its isotopologuesMoritz Schneider, Guntram RauhutPageof 594