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Journal of Chemical Theory and Computation|January 25, 2019
Library-Based LAMMPS Implementation of High-Dimensional Neural Network PotentialsAndreas Singraber, Jörg Behler, Christoph DellagoJournal of Chemical Theory and Computation|January 15, 2019
Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test SetNicola Colonna, Ngoc Linh Nguyen, Andrea Ferretti, et al.Journal of Chemical Theory and Computation|January 16, 2019
Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group PerspectivesDimitrios A PantazisJournal of Chemical Theory and Computation|January 12, 2019
Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16-22 DimerViet Hoang Man, Xibing He, Philippe Derreumaux, et al.Journal of Chemical Theory and Computation|January 31, 2019
Evaluation of Predicted Protein-Protein Complexes by Binding Free Energy SimulationsTill Siebenmorgen, Martin ZachariasJournal of Chemical Theory and Computation|January 31, 2019
Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster TheoryDipayan Datta, Jürgen GaussJournal of Chemical Theory and Computation|December 19, 2019
Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the robosurfer Program SystemTibor Győri, Gábor CzakóJournal of Chemical Theory and Computation|December 24, 2019
A Robust and Unified Solution for Choosing the Phases of Adiabatic States as a Function of Geometry: Extending Parallel Transport Concepts to the Cases of Trivial and Near-Trivial CrossingsZeyu Zhou, Zuxin Jin, Tian Qiu, et al.Journal of Chemical Theory and Computation|December 17, 2019
Is the Trotterized UCCSD Ansatz Chemically Well-Defined?Harper R Grimsley, Daniel Claudino, Sophia E Economou, et al.Journal of Chemical Theory and Computation|December 17, 2019
FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital MethodDanil S Kaliakin, Hiroya Nakata, Yongbin Kim, et al.Pageof 1,126