Journal of Chemical Theory and Computation
ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society
Publications (40)
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
Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials (2020)
Rauch T, Marques MAL, Botti S
Journal article
Tautomeric Equilibria of Nucleobases in the Hachimoji Expanded Genetic Alphabet (2020)
Eberlein L, Beierlein F, van Eikema Hommes N, Radadiya A, Heil J, Benner SA, Clark T, et al.
Journal article