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Journal of Computational Chemistry|November 15, 2022
Optimization of parallel implementation of UNRES package for coarse-grained simulations to treat large proteinsAdam K Sieradzan, Jordi Sans-Duñó, Emilia A Lubecka, et al.Journal of Computational Chemistry|February 8, 2023
Molecular basis of RNA recognition by TBP of HIV-1 from multiple molecular dynamics simulations and energy predictionsChao Wang, Lin Chen, Wanxia Tang, et al.Journal of Computational Chemistry|November 18, 2022
Computational investigation of the radical-mediated mechanism of formation of difluoro methyl oxindoles: Elucidation of the reaction selectivity and yieldsThanachon Somnarin, Pacharaporn Krawmanee, Matthew Paul Gleeson, et al.Journal of Computational Chemistry|November 18, 2022
Influence of the complete basis set approximation, tight weighted-core, and diffuse functions on the DLPNO-CCSD(T1) atomization energies of neutral H,C,O-compoundsYury Minenkov, Luigi Cavallo, Kirk A PetersonJournal of Computational Chemistry|November 14, 2025
Anion Binding by Macrocyclic Receptors: Computational Landscape of 1:1 and 2:1 StoichiometriesMinwei Che, Amar H Flood, Krishnan RaghavachariJournal of Computational Chemistry|November 24, 2025
Efficient Simulation of Raman Optical Activity Spectra via Molecular Tailoring ApproachSimran Sharma, Subodh S Khire, Nityananda SahuJournal of Computational Chemistry|November 26, 2025
Spectral-Structural Correlations in NHN, OHO, and NHO Hydrogen Bonds: Accounting for Quantum Delocalization of the Bridging Proton via One-Dimensional Schrödinger Equation SolutionsMark V Kaplanskiy, Elena Yu TupikinaJournal of Computational Chemistry|November 27, 2025
Conceptual Expansion of Virtual Ligand Strategy Toward the Design of Triarylborane CatalystsKen Hirose, Satoshi Maeda, Wataru MatsuokaJournal of Computational Chemistry|November 21, 2025
Computational Evaluation of Molecular Binding on Metal Surfaces in Temperature Programmed Desorption: Accuracy of DFT Functionals and Neural Network PotentialsTatsuya Joutsuka, Yoshiteru ItagakiJournal of Computational Chemistry|November 22, 2025
XTB Nano-Reactor for Essential Organic ReactionsBun Chan, Tomohiro Atarashi, Kiko Ito, et al.Pageof 593