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Journal of Computational Chemistry|November 11, 2025
On the Role of Electronic Correlation and State-Specific Environment Polarization in Singlet-Triplet Gap InversionEster Salvi, Giacomo Agostini, Simone Veglianti, et al.Journal of Computational Chemistry|September 23, 2025
K2AlInZ6 (Z = F, Cl, Br) Double Perovskites: Potential Candidates for Optoelectronic and Photovoltaic DevicesSamah Saidi, Soufyane Belhachi, Sahar Abdalla, et al.Journal of Computational Chemistry|September 18, 2025
Magnetic Exchange Interactions: Mechanistic Insights and Understanding Orbital Influences in Organic DiradicalsChumuiria Debbarma, Debojit Bhattacharya, Suranjan ShilJournal of Computational Chemistry|September 24, 2025
Acetylene-Linked Phenalenyl Oligomers as a Creative Source of Extended Polyradical CharacterJhonatas R Carvalho, Reed Nieman, Adelia J A Aquino, et al.Journal of Computational Chemistry|August 13, 2025
Methyllithium "On-Water" Addition on Ketone: H-Bond Network and MechanismSamuel D Mador, Anne MiletJournal of Computational Chemistry|September 15, 2025
Artificial Neural Networks Fitting of Potential Energy Curves and Surfaces: The 1/R ConundrumSiddhuram Rana, Uday Sankar Manoj, Upakarasamy Lourderaj, et al.Journal of Computational Chemistry|September 11, 2025
Accurate Theoretical Assessment of MLCT Transitions in [M(Terpy)2]2+ (M = Fe, Ru, Os) ComplexesAleksandr A Chamkin, Elena S ChamkinaJournal of Computational Chemistry|October 17, 2025
Atomic Simulations of Hetero Coalescence of Cu147 and Ag147 ClustersJinhan Liu, Tao Jiang, Lin ZhangJournal of Computational Chemistry|July 29, 2025
Extension of Composite Method and Machine-Learned Electron Correlation Model to Fourth-Period ElementsRyo Fujisawa, Mikito Fujinami, Hiromi NakaiJournal of Computational Chemistry|July 28, 2025
Molecular Tailoring Approach (MTA) Assisted Density Functional Theory Study for Large Core and Core-Shell Nanocluster Quantum DotsAnant D KulkarniPageof 598