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Journal of Computational Chemistry|May 17, 2024
Mapping the correlations between bandgap, HOMO, and LUMO trends for meta substituted Zn-MOFsKyle I Williamson, Daniel J C Herr, Yirong MoJournal of Computational Chemistry|May 16, 2024
Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connectionAnthony Scemama, Andreas SavinJournal of Computational Chemistry|May 14, 2024
Restriction on molecular fluxionality by substitution: A case study for the 1,10-dicyanobullvaleneBin-Bin Pei, Hongjuan Yang, Cai-Yue Gao, et al.Journal of Computational Chemistry|May 25, 2024
Size-consistency and orbital-invariance issues revealed by VQE-UCCSD calculations with the FMO schemeKenji Sugisaki, Tatsuya Nakano, Yuji MochizukiJournal of Computational Chemistry|May 25, 2024
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III: QM/MM MD simulations of solid-state systems at the example of layered carbon structuresFelix R S Purtscher, Thomas S HoferJournal of Computational Chemistry|May 18, 2024
Mechanistic insights into the role of cyclodextrin in the regioselective radical CH trifluoromethylation of aromatic compoundsKyohei Kawashima, Xu Lu, Yoichiro Kuninobu, et al.Journal of Computational Chemistry|April 25, 2024
Improving the reliability of machine learned potentials for modeling inhomogeneous liquidsKamron Fazel, Nima Karimitari, Tanooj Shah, et al.Journal of Computational Chemistry|January 15, 2026
Evaluating In-Context Learning in Large Language Models for Molecular Property RegressionChan Young Joe, Kyungwoo Song, Rakwoo ChangJournal of Computational Chemistry|January 16, 2026
Atomic Charges via Gradient Boosting: Development and Application for Solvation Energies in Organic SolventsSergei F VyboishchikovJournal of Computational Chemistry|February 7, 2026
Performance of Relativistic Effective Core Potentials for Closed-Shell Superheavy Element Halides in DFT and TDDFT CalculationsTingting Yang, Xuan Li, Minggang GuoPageof 598