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Journal of Computational Chemistry|August 11, 2021
MMFF VI. MMFF94s option for energy minimization studiesThomas A HalgrenJournal of Computational Chemistry|August 11, 2021
Relativistic Gaussian functions for atoms by fitting numerical results with adaptive nonlinear least-square algorithmA Hu, P Otto, J LadikJournal of Computational Chemistry|August 11, 2021
MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometriesThomas A HalgrenJournal of Computational Chemistry|August 11, 2021
Monte Carlo-MST: New strategy for representation of solvent configurational space in solutionCarles Colominas, F Javier Luque, Modesto OrozcoJournal of Computational Chemistry|May 11, 2021
QSARINS-Chem standalone version: A new platform-independent software to profile chemicals for physico-chemical properties, fate, and toxicityNicola Chirico, Alessandro Sangion, Paola Gramatica, et al.Journal of Computational Chemistry|May 21, 2021
Modifying the catalytic preference of alpha-amylase toward n-alkanes for bioremediation purposes using in silico strategiesÉderson Sales Moreira Pinto, Bruno César Feltes, Conrado Pedebos, et al.Journal of Computational Chemistry|July 18, 2025
DFT Study of Structural, Chemical, and Optical Properties in Cun and PdCun-1 Clusters (n = 3-20)José Aminadat Morato-Márquez, José Gilberto Torres-Torres, Filiberto Ortíz-ChiJournal of Computational Chemistry|July 3, 2025
Accurate Prediction of HOMO-LUMO Gap Using DFT Functional and Application to Next-Generation Organic Telluro[n]Helicenes MaterialsRahul Kumar, Rahul Kar, Dilip K MaityJournal of Computational Chemistry|July 4, 2025
Bonding Evolution Theory Study of the [3+2] Cycloaddition Reaction Between Benzonitrile Oxide and Ethylenic DerivativesAdjieufack Abel Idrice, Champagne Benoît, Andrés Juan, et al.Journal of Computational Chemistry|July 23, 2025
Ring Size Dependent Lactam-Lactim Tautomeric Equilibrium in Imidazolin-2-Chalcogenones and Pyrimidin-2-Chalcogenones: A Role of AromaticityLinta Mary Jose, Susmita DePageof 593