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Journal of Computational Chemistry|June 23, 2015
QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)Ignacio Viciano, Raquel Castillo, Sergio MartíJournal of Computational Chemistry|July 29, 2026
Beyond Born Oppenheimer (BBO)-Based Multi-Electronic State Diabatic Hamiltonians: Reactive Scattering ProcessesSaikat Hazra, Ahitagni Roy, Amarendra Ghosh, et al.Journal of Computational Chemistry|August 21, 2026
PARSEC.py: A Python-Based Real-Space Kohn-Sham Density Functional Theory Code Accelerated by Machine Learned Charge DensityZeyi Zhang, Carlos Mora Perez, Patrick Kwon, et al.Journal of Computational Chemistry|July 20, 2026
On the Role of Hydrogen Bond Strength and Charge Transfer in an On-Water Diels-Alder Reaction: Semiempirical and Free Energy CalculationsAndrés Henao, Yomna Gohar, René Wilhelm, et al.Journal of Computational Chemistry|July 31, 2026
Accelerated "On-the-Fly" Coupled-Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on An Asymmetric ProtonThomas Spura, Hossam Elgabarty, Thomas D KühneJournal of Computational Chemistry|September 24, 2026
Effect of Al Location and Ga Species in ZSM-5 on Adsorption of Soluble CokeJinping Liu, Hongyan Liu, Lixia Ling, et al.Journal of Computational Chemistry|May 26, 2025
Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr-Compounds for Biomedical and Material Science ApplicationsArmin Penz, Jakob Gamper, Josef M Gallmetzer, et al.Journal of Computational Chemistry|October 12, 2026
EASIQ-Marcus: An Automated Workflow for Applying Marcus Theory to Computational Chemistry Output FilesAlbert Solé-Daura, Lucía Morán-González, Edmond Apaloo-Messan, et al.Journal of Computational Chemistry|September 4, 2026
Computational Design and Theoretical Evaluation of Novel Heterocyclic Energetic Materials Based on 5-H-Imidazo-[4,5-c]-Pyridazine and 1,2,4-Triazolo-[4,3-a]-Pyrazine ScaffoldsLuciana Amorim da Silva, Nathália Magalhães Paixão Rosa, Danillo Fernando Vianna Cantini, et al.Journal of Computational Chemistry|September 5, 2026
Deployment-Matched Allocation of PBE, mBJ, and HSE06 for Band-Gap Screening Under Chemical and Protocol ShiftsXiyao YuPageof 598