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Journal of Computational Chemistry

Wiley · ISSN 0192-8651

6

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Researchers publishing here

20 linked researchers

Matthew H. V. Graneri Dino Spagnoli Duncan A. Wild Allan J. McKinley Yukun Han Yuhang Deng Qinyu Zhang Ruike Yang Junais Habeeb Mokkath Yuman Hordijk Steven E. Beutick Laurens Groot Tori Gijzen Jordi Poater Trevor A. Hamlin F. Matthias Bickelhaupt Célia Fonseca Guerra Vanktesh Kumar Vasilii Korotenko Hendrik Zipse

Research in this journal

Simulating Infrared Spectra of Matrix Isolation Experiments: What Works Best?2026 · Matthew H. V. Graneri, Dino Spagnoli, Duncan A. Wild · 0 citations

Molecular‐Environment Feedback Improves Superposition‐of‐Atomic‐Potential SCF Guesses2026 · Yukun Han, Yuhang Deng, Qinyu Zhang · 0 citations

Thermodynamic Mapping of C5‐Substituent Autoxidation Pathways in 1,5‐Dimethylcytosine: A Quantum Chemical Study2026 · Vasilii Korotenko, Hendrik Zipse · 0 citations

Charge‐Derived Polarization Fingerprints from Charge‐Aware Molecular Dynamics: A Descriptor Framework for BaTiO32026 · Junais Habeeb Mokkath · 0 citations

PyOrbb —Automated Analyses of Orbital‐Interaction Mechanisms2026 · Yuman Hordijk, Steven E. Beutick, Laurens Groot · 0 citations

CAML ‐ RNA : Commutative Algebra Machine Learning for RNA –Ligand Binding Affinity Prediction2026 · Stalin Arulsamy, Yashwanth Krishna, Vanktesh Kumar · 0 citations