Journal of Chemical Theory and Computation
ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society
Publications (37)
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
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets (2021)
Wilhelm J, Seewald P, Golze D
Journal article
Investigating a Combined Stochastic Nucleation and Molecular Dynamics-Based Equilibration Approach for Constructing Large-Scale Polycrystalline Films (2021)
Schellhammer KS, Cuniberti G, Ortmann F
Journal article