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Journal of Computational Chemistry|July 5, 2014
Theoretical study on the gas phase reaction of propargyl alcohol with hydroxyl radicalYunju Zhang, Jingyu Sun, Wanqiao Zhang, et al.Journal of Computational Chemistry|July 5, 2014
Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic schemeMarcela Hrdá, Tomáš Kulich, Michal Repiský, et al.Journal of Computational Chemistry|July 5, 2014
Replica exchange with guided annealing for accelerated sampling of disordered protein conformationsWeihong Zhang, Jianhan ChenJournal of Computational Chemistry|July 1, 2016
Optical response of the Cu2 S2 diamond core in Cu2II(NGuaS)2 Cl2Matthias Witte, Benjamin Grimm-Lebsanft, Arne Goos, et al.Journal of Computational Chemistry|April 28, 2016
Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical levelMartin A Olsson, Pär Söderhjelm, Ulf RydeJournal of Computational Chemistry|February 27, 2016
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approachDavide Presti, Frédéric Labat, Alfonso Pedone, et al.Journal of Computational Chemistry|September 2, 2020
Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computationGustavo Chaparro, Andrés MejíaJournal of Computational Chemistry|September 21, 2020
Characterization of bonding modes in metal complexes through electron density cross-sectionsShane de Beer, Ignacy Cukrowski, Jurgens H de LangeJournal of Computational Chemistry|December 18, 2020
Neutral gold clusters studied by the isothermal Brownian-type molecular dynamics and metadynamics molecular dynamics simulationsSan Kiong Lai, Chong Chiat LimJournal of Computational Chemistry|December 22, 2020
Assessment of long-range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobeltsDae-Hwan Ahn, Jong-Won SongPageof 598