Journal of Chemical Theory and Computation

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

Publications (42)

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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
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