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Journal of Chemical Theory and Computation|July 10, 2019
G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to RadonBun Chan, Amir Karton, Krishnan RaghavachariJournal of Chemical Theory and Computation|October 16, 2019
Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-Dependent Functionals Superior?Tilak Das, Giovanni Di Liberto, Sergio Tosoni, et al.Journal of Chemical Theory and Computation|October 16, 2019
Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation TheoryBilal Chehaibou, Michael Badawi, Tomáš Bučko, et al.Journal of Chemical Theory and Computation|October 17, 2019
Electrostatic Potential Optimized Molecular Models for Molecular Simulations: CO, CO2, COS, H2S, N2, N2O, and SO2Eun Hyun Cho, Li-Chiang LinJournal of Chemical Theory and Computation|September 22, 2018
Tuned Range-Separated Density Functional Theory and Dyson Orbital Formalism for Photoelectron SpectraT Möhle, O S Bokareva, G Grell, et al.Journal of Chemical Theory and Computation|September 28, 2018
A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite TemperatureAlec F White, Garnet Kin-Lic ChanJournal of Chemical Theory and Computation|July 4, 2019
Scalable Indirect Free Energy Method Applied to Divalent Cation-Metalloprotein BindingJacob Litman, Andrew C Thiel, Michael J SchniedersJournal of Chemical Theory and Computation|April 5, 2018
Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast SpectroscopyJavier Segarra-Martí, Elena Zvereva, Marco Marazzi, et al.Journal of Chemical Theory and Computation|April 5, 2018
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular ComplexesYuezhi Mao, Qinghui Ge, Paul R Horn, et al.Journal of Chemical Theory and Computation|April 13, 2023
Equivalence of Charge Imbalance and External Electric Fields during Free Energy Calculations of Membrane ElectroporationGari Kasparyan, Jochen S HubPageof 1,140