Journal of Chemical Theory and Computation

ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society

Publications (42)

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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