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Journal 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 RauhutJournal of Computational Chemistry|May 10, 2022
Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathwayDebabrata Pramanik, Aiswarya B Pawar, Sudip Roy, et al.Journal of Computational Chemistry|July 23, 2021
Small lithium-chloride clusters: Superalkalis, superhalogens, supersalts and nanocrystalsMilan MilovanovićPageof 598