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Journal of Computational Chemistry|February 14, 2024
On the antibacterial photodynamic inactivation mechanism of Emodin and Dermocybin natural photosensitizers: A theoretical investigationAlessandra Gilda Ritacca, Mario Prejanò, Marta Erminia Alberto, et al.Journal of Computational Chemistry|February 12, 2024
PyRETIS 3: Conquering rare and slow events without boundariesWouter Vervust, Daniel T Zhang, An Ghysels, et al.Journal of Computational Chemistry|February 16, 2024
Pnictogen bond-driven control of the molecular interaction between organophosphorus and acetylcholinesterase enzymeGustavo A Andolpho, Teodorico C RamalhoJournal of Computational Chemistry|February 12, 2024
FFLUX molecular simulations driven by atomic Gaussian process regression modelsYulian T Manchev, Paul L A PopelierJournal of Computational Chemistry|March 12, 2024
RISMiCal: A software package to perform fast RISM/3D-RISM calculationsYutaka Maruyama, Norio YoshidaJournal of Computational Chemistry|March 9, 2024
β-D-Glucopyranose-silver+ (1:1) complex as a small gas molecule scavengerSukanta MondalJournal of Computational Chemistry|March 7, 2024
On the performance of composite schemes in determining equilibrium molecular structuresNitai P Sahoo, Peter R Franke, John F StantonJournal of Computational Chemistry|January 27, 2024
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs UO Cl and UCl crystalsFilippo Bodo, Alessandro Erba, Elfi Kraka, et al.Journal of Computational Chemistry|August 2, 2023
Open shell versus closed shell bonding interaction in cyclopropane derivatives: EDA-NOCV analysesSonam Suthar, Kartik Chandra MondalJournal of Computational Chemistry|March 30, 2026
A Comparative DFT Study of Pd- and Ni-Based Catalysts in the Narasaka-Heck/C(sp3)-H Activation ReactionRenjith Thomas, Maha I Al-Zaben, Abdullah Yahya Abdullah Alzahrani, et al.Pageof 598