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Journal of Computational Chemistry|May 19, 2025
Rate Constants and Energetics of the H2SiO + H Reaction System: RP-VTST/MT and VRC CalculationsMarcelo André Petry Pontes, Edson Firmino Viana de Carvalho, Luiz Fernando de Araujo Ferrão, et al.Journal of Computational Chemistry|May 21, 2025
Exploring Monomer-Amino Acid Interactions in Mimicking Mips for PSA Detection-Using the Novel MBASM ApproachLariel Chagas da Silva Neres, Johnatan Mucelini, Gabriel Augusto Pinheiro, et al.Journal of Computational Chemistry|July 27, 2025
Two-Step Hybrid Method for the Energetics of Individual Noncovalent Interactions in Molecular CrystalsBharti Dehariya, Ayush Shivhare, Mini Bharati Ahirwar, et al.Journal of Computational Chemistry|July 14, 2025
Substituent Effect on the Nucleophilic Aromatic Substitution of Thiophenes With Pyrrolidine: Theoretical Mechanistic and Reactivity StudyJean-Thomas Pouzens, Salma Souissi, Benjamin Ludwig, et al.Journal of Computational Chemistry|July 22, 2025
Exact Rovibronic Equivalence of the Adiabatic and Diabatic Representations of N $$ N $$ -Coupled State Diatomic SystemsRyan P Brady, S N YurchenkoJournal of Computational Chemistry|August 2, 2025
Hydrostatic Pressure Effects on the Mechanical, Thermodynamic, Structural, Electronic, and Optical Attributes of AcGaO3: Implications for Renewable Energy SystemsHudabia Murtaza, Quratul Ain, Abhinav Kumar, et al.Journal of Computational Chemistry|May 3, 2025
Adaptive Restraints to Accelerate Geometry Optimizations of Large Biomolecular SystemsMark A Hix, Alice R WalkerJournal of Computational Chemistry|October 25, 2025
Divide-And-Conquer Extended Tight-Binding Molecular Dynamics: A General-Purpose, Very Large-Scale Quantum Molecular Dynamics MethodMasatsugu Nishida, Kotaro Fujiwara, Tetsuya Taketsugu, et al.Journal of Computational Chemistry|August 19, 2025
Strongly Correlated Electronic Structure of Some Graphene Nano Ribbons and Nano FlakesSuryoday Prodhan, S RamaseshaJournal of Computational Chemistry|August 18, 2025
Molecular Excitons and Plasmons in Acenes and Their Radical CationsAnna M Weidlich, Andreas DreuwPageof 598