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Journal of Computational Chemistry|August 10, 2019
Alchemical Grid Dock (AlGDock): Binding Free Energy Calculations between Flexible Ligands and Rigid ReceptorsDavid D L MinhJournal of Computational Chemistry|August 24, 2019
Physical nature of silane⋯carbene dimers revealed by state-of-the-art ab initio calculationsSirous Yourdkhani, Mirosław JabłońskiJournal of Computational Chemistry|September 11, 2019
Interpretation and Automatic Generation of Fermi-Orbital DescriptorsSebastian Schwalbe, Kai Trepte, Lenz Fiedler, et al.Journal of Computational Chemistry|August 21, 2019
The Reactivity of Ambident Nucleophiles: Marcus Theory or Hard and Soft Acids and Bases Principle?Yi-Gui Wang, Ericka C Barnes, Savaș Kaya, et al.Journal of Computational Chemistry|August 15, 2019
WavePacket: A Matlab package for numerical quantum dynamics. III. Quantum-classical simulations and surface hopping trajectoriesBurkhard Schmidt, Rupert Klein, Leonardo Cancissu AraujoJournal of Computational Chemistry|October 4, 2022
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistryTakao Tsuneda, Hiroki Sumitomo, Masatoshi Hasebe, et al.Journal of Computational Chemistry|October 6, 2022
Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn-Sham orbitals be more beneficial than Hartree-Fock orbitals?Zsolt Benedek, Paula Timár, Tibor Szilvási, et al.Journal of Computational Chemistry|October 10, 2022
A posteriori localization of many-body excited states through simultaneous diagonalizationAmbre Blanc, Antonio Monari, Jean Christophe TremblayJournal of Computational Chemistry|October 7, 2022
Conformation, hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution: Free-energy calculations by a combination of molecular-orbital theories and different solvent modelsKentaro Kido, Masashi KanekoJournal of Computational Chemistry|February 14, 2021
Toward efficient generation, correction, and properties control of unique drug-like structuresMaksym Druchok, Dzvenymyra Yarish, Oleksandr Gurbych, et al.Pageof 594