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Journal of Computational Chemistry|December 31, 2025
Molecular Insights Into the Ionic Assembly of Poly-Galacturonic Acid Oligomers-Impact of Charge, Ionic Radius, and Polymer FunctionalizationLintao Bu, Michael F Crowley, Deepak Sharma, et al.Journal of Computational Chemistry|December 29, 2025
Computational Characterization of the Energetics, Structure, and Spectroscopy of Biofuel Precursors: The Case of Furfural-Acetone-FurfuralNeyla Cherif Benmoussa, Silvia Alessandrini, Laurens de Boer, et al.Journal of Computational Chemistry|August 22, 2025
Effects of Halogenations and Conformational Isomers on Positron Binding in Halogenated HydrocarbonsMiu Ashiba, Daisuke Yoshida, Yukiumi Kita, et al.Journal of Computational Chemistry|March 18, 2023
Promising insights in parallel grid-based algorithms for quantum chemical topologyHilaire Chevreau, Julien PilméJournal of Computational Chemistry|February 22, 2023
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA methodYuchen Sun, Xibing He, Tingjun Hou, et al.Journal of Computational Chemistry|February 22, 2023
A general expression for the statistical error in a diffusion coefficient obtained from a solid-state molecular-dynamics simulationAdrian L Usler, Dennis Kemp, Alexander Bonkowski, et al.Journal of Computational Chemistry|January 27, 2023
Electronic and magnetic properties of TATA-DNA sequence driven by chemical functionalizationDaniel Salgado-Blanco, Diana S M Flores-Saldaña, Fabiola Jaimes-Miranda, et al.Journal of Computational Chemistry|January 27, 2023
NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemesMarina Macchiagodena, Marco Pagliai, Piero ProcacciJournal of Computational Chemistry|February 23, 2023
Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA methodYuchen Sun, Tingjun Hou, Xibing He, et al.Journal of Computational Chemistry|November 15, 2022
Computationally rational design of metal-involving halogen bonds with π-covalency: Structures and bonding analysisCongcong Zhang, Han Bai, Junyuan Hu, et al.Pageof 598