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Journal of Chemical Theory and Computation|January 22, 2021
Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic IntegrationJonas Amsler, Philipp N Plessow, Felix Studt, et al.Journal of Chemical Theory and Computation|February 23, 2021
Reduction of Hartree-Fock Wavefunctions to Kohn-Sham Effective Potentials Using Multiresolution AnalysisJulius B Stückrath, Florian A BischoffJournal of Chemical Theory and Computation|February 23, 2021
Theoretical Characterization of the Reduction Potentials of Nucleic Acids in SolutionValeria D'Annibale, Alessandro Nicola Nardi, Andrea Amadei, et al.Journal of Chemical Theory and Computation|February 23, 2021
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene NanosheetsJan Wilhelm, Patrick Seewald, Dorothea GolzeJournal of Chemical Theory and Computation|February 25, 2021
Second-Order Orbital Optimization with Large Active Spaces Using Adaptive Sampling Configuration Interaction (ASCI) and Its Application to Molecular Geometry OptimizationJae Woo ParkJournal of Chemical Theory and Computation|February 8, 2021
Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator ThermodynamicsSebastian Spicher, Stefan GrimmeJournal of Chemical Theory and Computation|February 9, 2021
IsRNA1: De Novo Prediction and Blind Screening of RNA 3D StructuresDong Zhang, Jun Li, Shi-Jie ChenJournal of Chemical Theory and Computation|March 1, 2021
Neural Network Representation of Three-State Quasidiabatic Hamiltonians Based on the Transformation Properties from a Valence Bond Model: Three Singlet States of H3Zhengxi Yin, Bastiaan J Braams, Bina Fu, et al.Journal of Chemical Theory and Computation|February 22, 2021
Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing UnitsJörg Kussmann, Henryk Laqua, Christian OchsenfeldJournal of Chemical Theory and Computation|February 17, 2021
From Kohn-Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation PotentialEli Kraisler, M J P Hodgson, E K U GrossPageof 1,126