Journal of Chemical Theory and Computation
ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society
Publications (42)
Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure (2025)
Schmerwitz YL, Thirion L, Levi G, Jónsson EÖ, Bilous P, Jónsson H, Hansmann P
Journal article
Improving Exchange-Correlation Potentials of Standard Density Functionals with the Optimized-Effective-Potential Method for Higher Accuracy of Excitation Energies (2025)
Trushin E, Görling A
Journal article
Hybrid RPA:DFT Approach for Adsorption on Transition Metal Surfaces: Methane and Ethane on Platinum (111) (2024)
Sheldon C, Paier J, Usvyat D, Sauer J
Journal article
Basis Set Requirements of σ-Functionals for Gaussian- and Slater-Type Basis Functions and Comparison with Range-Separated Hybrid and Double Hybrid Functionals (2024)
Fauser S, Förster A, Redeker L, Neiß C, Erhard J, Trushin E, Görling A
Journal article
Accurate NMR Shieldings with σ-Functionals (2024)
Fauser S, Drontschenko V, Ochsenfeld C, Görling A
Journal article
Speeding-up Hybrid Functional-Based Ab Initio Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat (2023)
Kar R, Mandal S, Thakkur V, Meyer B, Nair NN
Journal article
Caracal: A Versatile Ring Polymer Molecular Dynamics Simulation Package (2023)
Steffen J
Journal article
Lipid Bicelles in the Study of Biomembrane Characteristics (2023)
Pöhnl M, Kluge C, Böckmann R
Journal article
Benchmark of GW Methods for Core-Level Binding Energies (2022)
Li J, Jin Y, Rinke P, Yang W, Golze D
Journal article
Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies (2022)
Yang W, Li J, Golze D
Journal article