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Journal of Computational Chemistry
Published by Wiley (John Wiley & Sons).
ISSN 0192-8651 / 1096-987X
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Aims & scope
Journal of Computational Chemistry publishes peer-reviewed research. Manuscripts pass a technical check and a scope check by the handling editor before going to independent reviewers.
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Recently published
Untitled
DOI 10.1002/jcc.v47.28 Authors not listed ¡ 2026
<scp>vibeâqc</scp>
: An OpenâSource, GeneralâPurpose ElectronicâStructure Code for Molecules and Solids Developed With Generative
<scp>AI</scp>
DOI 10.1002/jcc.70525 Michael F. Peintinger ¡ 2026
Combined Topological and Kinetic Approach to Modeling Fullerene Formation
DOI 10.1002/jcc.70526 Yegor M. Kedalo, Yulia G. Polynskaya, Alexander S. Sinitsa, Ottorino Ori, Andrey M. Popov, Andrey A. Knizhnik ¡ 2026
On the FirstâOrder Correction for OneâBody Properties in Uncontracted Multireference Perturbation Theory Framework
DOI 10.1002/jcc.70487 Georgii A. Akimov, Ilya O. Glebov ¡ 2026
Homoleptic Noble Gas Complexes of Rhombic
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Be
<sub>2</sub>
X
<sub>2</sub>
</scp>
Clusters: Stability and Nature of the NgâŻBe Interaction
DOI 10.1002/jcc.70532 Yuâqian Liu, Sairathna Choppella, Mahesh Kumar Ravva, Ricardo Pino Rios, Sudip Pan ¡ 2026
POMsâGibbsNet: A Deep Neural Network for the Prediction of Thermodynamic Parameters of Polyoxometalates
DOI 10.1002/jcc.70510 Jordi Buils, Carles Bo, David Balcells ¡ 2026
MachineâLearning Surrogate Modeling of
<scp>DFT</scp>
âCalculated Binding Energies for Ionic Liquid IonâPairs
DOI 10.1002/jcc.70528 Abu Taqui Md Tahsin, Paul Trusov, Rafid Bendimerad, Elaine Petro ¡ 2026
Improved
<scp>GAFF</scp>
Force Field for Fused Ring NonâFullerene Acceptors With 1,1âDicyanomethyleneâ3âIndanone Based End Groups
DOI 10.1002/jcc.70527 Konstantinos Kordos, Dimitrios G. Papageorgiou ¡ 2026
Representation, Transferability, and Trustworthy Uncertainty in MachineâLearning Prediction of the
<scp>HOMO</scp>
â
<scp>LUMO</scp>
Gap of TransitionâMetal Complexes
DOI 10.1002/jcc.70524 Ali A. Khairbek, Abdullah Yahya Abdullah Alzahrani, Sana Ben Moussa, Pooventhiran Thangaiyan, Renjith Thomas ¡ 2026
LowâAttosecond Resolution Electronic and Nuclear Dynamics: How Helical Electron Motion Drives Chiral Asymmetry
DOI 10.1002/jcc.70529 Tianlv Xu, Jiawen Kong, Jingqin Tu, Martin J. Paterson, Herbert Frßchtl, Tanja van Mourik, Yasuteru Shigeta, Steven R. Kirk, Samantha Jenkins ¡ 2026
Issue Information
DOI 10.1002/jcc.70426 Authors not listed ¡ 2026
Untitled
DOI 10.1002/jcc.v47.27 Authors not listed ¡ 2026
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