Journal of Chemical Theory and Computation

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

Publications (39)

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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 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 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 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 DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling (2022) Jha G, Heine T Journal article All-Electron BSE@ GW Method for K-Edge Core Electron Excitation Energies (2022) Yao Y, Golze D, Rinke P, Blum V, Kanai Y Journal article Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke-Johnson Exchange-Correlation Potential (2021) Rauch T, Marques MAL, Botti S Journal article
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