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Journal of Computational Chemistry|December 14, 2004
Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrClLi Wang, Jing-Yao Liu, Ze-Sheng Li, et al.Journal of Computational Chemistry|September 14, 2004
Ab initio and DFT studies on hydrolyses of phosphorus halidesOh-Seuk Lee, Kiyull Yang, Keum Duck Kang, et al.Journal of Computational Chemistry|November 29, 2005
Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M(p+) = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)Christophe Gourlaouen, Jean-Philip Piquemal, Trond Saue, 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|June 23, 2026
A Molecular "Thermometer" for Measuring Effective Non-Local ExchangeStefan Grimme, Marcel Müller, Thomas Froitzheim, et al.Pageof 598