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Journal of Computational Chemistry|May 19, 2021
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solidsBastien Casier, Mauricio Chagas da Silva, Michael Badawi, et al.Journal of Computational Chemistry|May 20, 2021
Accurate prediction of the properties of materials using the CAM-B3LYP density functionalMusen Li, Jeffrey R Reimers, Michael J Ford, et al.Journal of Computational Chemistry|May 21, 2021
Solid-state quantum chemistry with ΘΦ (ThetaPhi): Spin-liquids, superconductors, and magnetic superstructures made computationally availableAndrei Tchougréeff, Evgeny Plekhanov, Richard DronskowskiJournal of Computational Chemistry|May 1, 2021
A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa-Diels-Alder cycloaddition of substituted diene with benzaldehydeAbdelmalek Khorief Nacereddine, Lynda Merzoud, Christophe Morell, et al.Journal of Computational Chemistry|May 1, 2021
MoSDeF Cassandra: A complete Python interface for the Cassandra Monte Carlo softwareRyan S DeFever, Ray A Matsumoto, Alexander W Dowling, et al.Journal of Computational Chemistry|May 1, 2021
The best density functional theory functional for the prediction of 1 H and 13 C chemical shifts of protonated alkylpyrrolesSarah L V Zahn, Ole Hammerich, Poul Erik Hansen, et al.Journal of Computational Chemistry|May 5, 2021
Uncertainty of exchange-correlation functionals in density functional theory calculations for lithium-based solid electrolytes on the case study of lithium phosphorus oxynitridePascal Henkel, Doreen MollenhauerJournal of Computational Chemistry|May 11, 2021
Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster modelsAnders Hutcheson, Alexander Christian Paul, Rolf H Myhre, et al.Journal of Computational Chemistry|May 22, 2015
Conformational ensembles and sampled energy landscapes: Analysis and comparisonFrédéric Cazals, Tom Dreyfus, Dorian Mazauric, et al.Journal of Computational Chemistry|June 24, 2015
Hydrogen bond-aromaticity cooperativity in self-assembling 4-pyridone chainsMegha Anand, Israel Fernández, Henry F Schaefer, et al.Pageof 598