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Journal of Computational Chemistry|September 13, 2023
Self-consistent field method for open-shell systems within the density-matrix functional theoryMarinela Irimia, Jian WangJournal of Computational Chemistry|February 23, 2026
Correlating EPR Parameters With Structural Anisotropy in Cu(II) ComplexesSriparna Roy, Anirban Misra, Satadal PaulJournal of Computational Chemistry|February 22, 2026
Simplified Time-Dependent DFT for all-Atom Simulations of Second Harmonic Generation Responses: A Case Study on Photoswitchable Azobenzene MonolayersMatt Hugget, Angela Dellai, Philippe Aurel, et al.Journal of Computational Chemistry|March 7, 2026
An Investigation of the Structural, Electronic, and Magnetic Properties of VMnGen (n = 3-18) Clusters: Insights From Theoretical CalculationsKai Wang, Yiming Zhang, Hanyu Du, et al.Journal of Computational Chemistry|March 6, 2026
Machine Learning Prediction of Laccase-Catalyzed Oxidation of Aromatic Compounds Using Curated Enzyme-Specific DatasetsYulia Kulagina, Christian Goldhahn, Ramon Weishaupt, et al.Journal of Computational Chemistry|April 2, 2026
New High-Pressure Polymorphs of Rb2CO3 and Cs2CO3: Crystal Structure Prediction and P-T Phase DiagramsAnastassiya V Mezentseva, Nursultan E Sagatov, Dinara N Sagatova, et al.Journal of Computational Chemistry|March 27, 2026
Thermal Decomposition Simulations of Hydroxylamine Pentazolate With Deep Neural Network PotentialGuozhen Sheng, Caimu Wang, Jiao Zhang, et al.Journal of Computational Chemistry|March 25, 2026
Analysis of the Cooperativity of Intramolecular Hydrogen Bonds in 1,4-PolyolsRobert E RosenbergJournal of Computational Chemistry|March 30, 2026
ASH: A Multi-Scale, Multi-Theory Modeling ProgramRagnar BjornssonJournal of Computational Chemistry|April 21, 2026
From Kinetic Gateways to Thermodynamic Locking: Unveiling the Dynamic Adsorption Landscape of CO on Pt(111)Kaiyi Zhao, Jun ChenPageof 598