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Journal of Computational Chemistry|November 8, 2025
Hydrogen Bond Benchmark: Focal-Point Analysis and Assessment of DFT FunctionalsErica C Mitchell, Lucas Azevedo Santos, Pascal Vermeeren, et al.Journal of Computational Chemistry|December 29, 2025
Unraveling the Novel Furan-Based π-Conjugated Systems: Insights From Optimally Tuned Long-Range Corrected DFT Functionals, PBC-DFT Methods, and Excited States Studies for Oxa[n]HelicenesRahul Kumar, Shreyansh Singh, Jayati SarkarJournal of Computational Chemistry|December 27, 2025
Localized Molecular Orbitals for Single Excitation TheoriesAaditya Manjanath, David Casanova, Ryoji Sahara, et al.Journal of Computational Chemistry|December 23, 2025
A Thermochemical and TDDFT Exploration of the Electropolymerization of ThiopheneNicolas E Holubowitch, Nathan R ConnerJournal of Computational Chemistry|February 13, 2026
A Review of Current Computational Tools for Peptide-Protein DockingFábio G Martins, Hélder A Santos, Sérgio F SousaJournal of Computational Chemistry|February 12, 2026
Electron Upconversion Enables CP and CS Bond Formation Under Mild Oxidative Conditions: A Theoretical StudyMeera Kattoor, Igor V Alabugin, Renjith ThomasJournal of Computational Chemistry|October 30, 2025
Quantum Scattering Study of NCCNH+-H2 Collision Under Interstellar ConditionsApoorv Kushwaha, Pooja Chahal, T J Dhilip KumarJournal of Computational Chemistry|October 18, 2025
A Dive Into Forty Years of Research on Organic Superbases: From Design to ApplicationsRabindranath Lo, Bishwajit GangulyJournal of Computational Chemistry|October 9, 2025
Addressing Long-Standing Challenges in Computational Enzymology With Large QM-Cluster Models of the [Ni, Fe]-Hydrogenase Proton TransferTejaskumar A Suhagia, Qianyi Cheng, Thomas J Summers, et al.Journal of Computational Chemistry|October 3, 2025
Cyclo[16]Carbon for Sensing and Safe Handling of TNT and TATB: A DFT InvestigationSouvik Santra, Sobitri Sen, Arijit Bag, et al.Pageof 593