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Journal of Chemical Theory and Computation|October 29, 2021
Registry-Dependent Potential for Interfaces of Gold with Graphitic SystemsWengen Ouyang, Oded Hod, Roberto GuerraJournal of Chemical Theory and Computation|November 1, 2021
Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron IntegralsTommaso Nottoli, Jürgen Gauss, Filippo LippariniJournal of Chemical Theory and Computation|July 2, 2019
Parity-Time Symmetry in Hartree-Fock TheoryHugh G A Burton, Alex J W Thom, Pierre-François LoosJournal of Chemical Theory and Computation|October 9, 2019
Comparing an All-Atom and a Coarse-Grained Description of Lipid Bilayers in Terms of Enthalpies and Entropies: From MD Simulations to 2D Lattice ModelsDavit Hakobyan, Andreas HeuerJournal of Chemical Theory and Computation|July 9, 2019
PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy SurfacesAdam S Abbott, Justin M Turney, Boyi Zhang, et al.Journal of Chemical Theory and Computation|October 7, 2021
DL_FFLUX: A Parallel, Quantum Chemical Topology Force FieldBenjamin C B Symons, Michael K Bane, Paul L A PopelierJournal of Chemical Theory and Computation|March 16, 2022
Generalized Energy-Conserving Dissipative Particle Dynamics with ReactionsMartin Lísal, James P Larentzos, Josep Bonet Avalos, et al.Journal of Chemical Theory and Computation|March 11, 2022
Relativistic Effects in Modeling the Ligand K-Edge X-ray Absorption Near-Edge Structure of Uranium ComplexesJoseph M Kasper, Xiaosong Li, Stosh A Kozimor, et al.Journal of Chemical Theory and Computation|March 15, 2022
Protein pKa Prediction by Tree-Based Machine LearningAda Y Chen, Juyong Lee, Ana Damjanovic, et al.Journal of Chemical Theory and Computation|March 2, 2022
CIDER: An Expressive, Nonlocal Feature Set for Machine Learning Density Functionals with Exact ConstraintsKyle Bystrom, Boris KozinskyPageof 1,140