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Journal of Computational Chemistry|October 5, 2018
Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singletDavid A Hrovat, Xue-Bin Wang, Weston Thatcher BordenJournal of Computational Chemistry|April 9, 2019
Molecular dynamics study of a new metastable allotropic crystalline form of gallium-supertetrahedral galliumIliya V Getmanskii, Vitaliy V Koval, Alexander I Boldyrev, et al.Journal of Computational Chemistry|April 26, 2022
A fast approximate extension of the interacting quantum atoms energy decomposition to excited statesJesús Jara-Cortés, Chérif F Matta, Jesús Hernández-TrujilloJournal of Computational Chemistry|April 26, 2022
Computational study of ground-state properties of μ2 -bridged group 14 porphyrinic sandwich complexesJulia Kohn, Markus Bursch, Andreas Hansen, et al.Journal of Computational Chemistry|April 25, 2022
Electronic structure, sodium diffusion and redox potentials of low-symmetry NaMFe(MoO4 )3 (M = Mg, Ni)Alexander V Serdtsev, Nadezhda I MedvedevaJournal of Computational Chemistry|April 29, 2022
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics programMarcus Wieder, Markus Fleck, Benedict Braunsfeld, et al.Journal of Computational Chemistry|October 15, 2021
Advances in vibrational configuration interaction theory - part 1: Efficient calculation of vibrational angular momentum termsTina Mathea, Guntram RauhutJournal of Computational Chemistry|April 8, 2022
The Pfizer Crystal Structure Database: An essential tool for structure-based design at PfizerDaniel K Gehlhaar, Brock A Luty, Philip P Cheung, et al.Journal of Computational Chemistry|May 10, 2023
Triacylglyceride melting point determination using coarse-grained molecular dynamicsRobert J Cordina, Beccy Smith, Tell TuttleJournal of Computational Chemistry|May 8, 2023
Metadynamics simulations with Bohmian-style bias potentialDenis S TikhonovPageof 598