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Journal of Computational Chemistry|May 27, 2022
Ab-initio study of initial atmospheric oxidation reactions of C3 and C4 alkanesIsidoro García-Cruz, M E Ruiz-Santoyo, J Raúl Alvarez-Idaboy, et al.Journal of Computational Chemistry|May 11, 2022
Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasingBryan A Raubenolt, Steven W RickJournal of Computational Chemistry|May 12, 2022
Cage-size effects on the encapsulation of P2 by fullerenesEnric Sabater, Miquel Solà, Pedro Salvador, et al.Journal of Computational Chemistry|May 31, 2022
Evaluating the conformational space of the active site of D2 dopamine receptor. Scope and limitations of the standard docking methodsRodrigo D Tosso, M Natalia C Zarycz, Ayelén Schiel, et al.Journal of Computational Chemistry|January 8, 2021
Global double hybrids do not work for charge transfer: A comment on "Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states"Marcos Casanova-Páez, Lars GoerigkJournal of Computational Chemistry|January 9, 2021
Rational design of the nickel-borane complex for efficient hydrogenation of styreneLei Zhang, Qin Zhu, Liuzhou Gao, et al.Journal of Computational Chemistry|June 25, 2021
Searching for local order parameters to classify water structures at triple pointsHideo Doi, Kazuaki Z Takahashi, Takeshi AoyagiJournal of Computational Chemistry|June 12, 2021
CHAMPION: Chalmers hierarchical atomic, molecular, polymeric and ionic analysis toolkitRasmus Andersson, Fabian Årén, Alejandro A Franco, et al.Journal of Computational Chemistry|June 14, 2021
Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a moleculeTatiana Gómez, Patricio Fuentealba, Andrés Robles-Navarro, et al.Journal of Computational Chemistry|January 25, 2020
Calculation of the inner-shell contribution to the correlation energy through DLPNO-CEPA/1 and scaled same-spin second-order Møller-Plesset perturbation theoryHernán R SánchezPageof 593