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Journal of Computational Chemistry|June 13, 2026
Quantitative Assessment of Metal-Ligand Bonding in Halide-Containing Terpyridine Pincer Complexes of Group 10 MetalsYasin GholieeJournal of Computational Chemistry|April 11, 2026
Direct Energy Gap Calculations in Heisenberg Spin Systems Using Superconducting Quantum DevicesBoni Paul, Sudhindu Bikash Mandal, Kenji Sugisaki, et al.Journal of Computational Chemistry|April 22, 2026
Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian ReductionsK S V Anurag, Ashish Kumar Patra, Vikas Dattatraya Ghevade, et al.Journal of Computational Chemistry|July 19, 2023
Adaptive σ aromaticity in the rhenacyclopropene ringsQianqian Deng, Jun ZhuJournal of Computational Chemistry|July 19, 2023
An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM packageShitanshu Bajpai, Brian K Petkov, Muchen Tong, et al.Journal of Computational Chemistry|July 15, 2023
Density-functional theory (DFT) and time-dependent DFT study of the chemical and physical origins of key photoproperties of end-group derivatives of a nonfullerene acceptor molecule for bulk heterojunction organic solar cellsWalid Taouali, Kamel Alimi, Asma Sindhoo Nangraj, et al.Journal of Computational Chemistry|June 29, 2023
FRAGMENTISE: A user-friendly, cross-platform tool to create and analyze comprehensive small-molecule fragment databasesJoanna M Zarnecka, Katarzyna H KaminskaJournal of Computational Chemistry|June 10, 2023
Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulationsVishal Kumar Porwal, Antoine Carof, Francesca IngrossoJournal of Computational Chemistry|June 9, 2023
TD-DFT study of BIPS spiropyran: Effects of functionals and high-polarity solvent on CIvan N Dobrovolskiy, Victor V KostjukovJournal of Computational Chemistry|April 8, 2026
Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction DatasetsAshima Bajaj, Farnaz Heidar-Zadeh, Thijs Stuyver, et al.Pageof 593