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Journal of Computational Chemistry - ResearchHub

Journal

Journal of Computational Chemistry

0192-8651 · Wiley

6 verified public works

Browse all journals →

Simulating Infrared Spectra of Matrix Isolation Experiments: What Works Best?

2026 · 0 citations

Molecular‐Environment Feedback Improves Superposition‐of‐Atomic‐Potential SCF Guesses

2026 · 0 citations

Thermodynamic Mapping of C5‐Substituent Autoxidation Pathways in 1,5‐Dimethylcytosine: A Quantum Chemical Study

2026 · 0 citations

Charge‐Derived Polarization Fingerprints from Charge‐Aware Molecular Dynamics: A Descriptor Framework for BaTiO3

2026 · 0 citations

PyOrbb —Automated Analyses of Orbital‐Interaction Mechanisms

2026 · 0 citations

CAML ‐ RNA : Commutative Algebra Machine Learning for RNA –Ligand Binding Affinity Prediction

2026 · 0 citations

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