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Journal of Computational Chemistry|March 18, 2004
First-principles pair potentials across the metal-ceramic interfaceXiaoping Han, Yue Zhang, Huibin XuJournal of Computational Chemistry|August 5, 2026
Non-Bivariational Time-Dependent Orbital-Quasi-Optimized Coupled-Cluster Methods Family for Fermion-Mixtures DynamicsHaifeng Lang, Takeshi SatoJournal of Computational Chemistry|August 19, 2026
Accurate Solution-Phase Thermodynamics via Composite Quantum Chemistry and Machine Learning: Application to Biomass DecompositionMikito Fujinami, Akihiko Okubo, Shuhei Ogo, et al.Journal of Computational Chemistry|August 21, 2026
SolvateIt: A Tool for Solvating Molecules. A Case Study of Phloroglucinol in SolutionYamil Hernández-Urquieta, Andrea Moreno-Ceballos, María Eugenia Castro, et al.Journal of Computational Chemistry|September 8, 2026
DL_FFLUX Refactored: Accelerating Quantum Chemical Topology Simulations With Optimized ParallelizationMohamadhosein Nosratjoo, Michael K Bane, Paul L A PopelierJournal of Computational Chemistry|September 10, 2026
Predicting the Stepwise Growth of Lithium Clusters Around Sulfur Species (S and S2) From the Topology of the Electron Localization FunctionMohammad Esmaïl AlikhaniJournal of Computational Chemistry|September 15, 2026
Breaking the Ceiling of Boron-Boron Bonds: Understanding and Fine-Tuning Basicity in Diborane(4) ComplexesManuel Yáñez, Otilia Mó, M Merced Montero-Campillo, et al.Journal of Computational Chemistry|September 3, 2026
A Fast and Parallelized Procedure for Checking Molecular Dynamics 3D StructureDaniel R Roe, Bernard R BrooksJournal of Computational Chemistry|September 25, 2026
Hybrid QM/QM Study of Electronic d-d Spectra of Trivalent Transition Metal OxidesIlya Popov, Andrei L Tchougréeff, Elena BesleyJournal of Computational Chemistry|October 14, 2026
Molecular Entropies of Conformationally Flexible, Gas-Phase Forms of Clinical Drugs: A Black-Box Approach Versus Systematic SamplingAndrey D Moshchenkov, Alexander S Ryzhako, Timofey P Rozov, et al.Pageof 598