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Journal of Computational Chemistry|May 22, 2026
Assessment of Solvation Models for Quantum Chemistry Calculations through A-Value Determination and Conformational Equilibrium Analysis of Difluorocyclohexanes as Benchmark SystemsKen-Ichi Yamada, Tsubasa InokumaJournal of Computational Chemistry|June 3, 2026
Seeking a Direct Optimization Method Using Distance Geometry Space for Molecular OrientationKanami Sugiyama, Masatoshi Okada, Hirofumi Sato, et al.Journal of Computational Chemistry|June 8, 2026
Computational Investigation of GNMT-Catalyzed Methyl Transfer Reaction: Integrating MD, QM, and ML ApproachesJonathan Epih, Anjali Arya, Saghar Gomrok, et al.Journal of Computational Chemistry|June 10, 2026
Computational Insights Into g-C3N4-Based Heterojunctions for Photocatalytic Water Splitting ReactionDhilshada V N, Neeraj Ramachandran, Mausumi ChattopadhyayaJournal of Computational Chemistry|July 21, 2004
Structure and dynamics of the CrIII ion in aqueous solution: Ab initio QM/MM molecular dynamics simulationChinapong Kritayakornupong, Kristof Plankensteiner, Bernd M RodeJournal of Computational Chemistry|April 7, 2004
A theoretical study of structures and electron affinities of radical anions of guanine-cytosine, adenine-thymine, and hypoxanthine-cytosine base pairsAnil Kumar, Michaela Knapp-Mohammady, P C Mishra, et al.Journal of Computational Chemistry|September 5, 2002
A comparison of predicted and experimental vibrational spectra in some small fluorocarbonsHe Jiang, Dominic Appadoo, Evan Robertson, et al.Journal of Computational Chemistry|April 1, 2003
Performance of time-dependent density functional and Green functions methods for calculations of excitation energies in radicals and for Rydberg electronic statesA S Zyubin, A M MebelJournal of Computational Chemistry|October 24, 2002
PDDG/PM3 and PDDG/MNDO: improved semiempirical methodsMatthew P Repasky, Jayaraman Chandrasekhar, William L JorgensenJournal of Computational Chemistry|March 13, 2003
Concerning the reaction between singlet nitrenium ions and water: a computational investigation on competitive reaction pathsPaola Facchini, Felice GrandinettiPageof 598