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Journal of Computational Chemistry|November 28, 2024
Chemical Bond Overlap Descriptors From Multiconfiguration WavefunctionsCarlos V Santos-Jr, Elfi Kraka, Renaldo T MouraJournal of Computational Chemistry|December 5, 2024
Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption EnergiesRayene Gara, Ángel Morales-García, Youssef Arfaoui, et al.Journal of Computational Chemistry|December 26, 2024
Influence of Ligand Complexity on the Spectroscopic Properties of Type 1 Copper Sites: A Theoretical StudyUmut Ozuguzel, Serzat Safaltin, S Pamir Alpay, et al.Journal of Computational Chemistry|December 24, 2024
Advanced Computational Insights Into Cs₂NaScX₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next-Generation PhotovoltaicsJunaid Khan, Matiullah Khan, Tanvi Sharma, et al.Journal of Computational Chemistry|December 10, 2024
Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole MethodPauline Colinet, Frank Neese, Benjamin Helmich-ParisJournal of Computational Chemistry|October 30, 2024
Assessing small molecule conformational sampling methods in molecular dockingQiancheng Xia, Qiuyu Fu, Cheng Shen, et al.Journal of Computational Chemistry|October 30, 2024
On delivering polar solvation free energy of proteins from energy minimized structures using a regularized super-Gaussian Poisson-Boltzmann modelShailesh Kumar Panday, Arghya Chakravorty, Shan Zhao, et al.Journal of Computational Chemistry|November 13, 2025
Microcanonical Rate Constants With Rice-Ramsperger-Kassel-Marcus in EyringpyAura Gómez-Heredia, Eugenia Dzib, Gabriel MerinoJournal of Computational Chemistry|November 8, 2025
Weighted Ensemble Simulations With the Drude Polarizable ModelMarcelo D Polêto, Gabriel Monteiro da Silva, Brenda M Rubenstein, et al.Journal of Computational Chemistry|November 4, 2025
K4 Carbon Modifications by Modulating Phonon EigenvectorsKedar Yadav, Dasari L V K PrasadPageof 594