Journal of Chemical Theory and Computation
ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society
Publications (42)
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
Newtonian Event-Chain Monte Carlo and Collision Prediction with Polyhedral Particles (2021)
Klement M, Lee S, Anderson JA, Engel M
Journal article
Achieving an Order of Magnitude Speedup in Hybrid-Functional- And Plane-Wave-Based Ab Initio Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution (2021)
Mandal S, Thakkur V, Nair NN
Journal article
Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function (2020)
Lin HH, Maschio L, Kats D, Usvyat D, Heine T
Journal article
Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids (2020)
Borlido P, Doumont J, Tran F, Marques MAL, Botti S
Journal article
Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging (2020)
Raggi G, Galván IF, Ritterhoff C, Vacher M, Lindh R
Journal article