Journal of Chemical Theory and Computation
ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society
Publications (46)
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
Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids (2019)
Borlido P, Aull T, Huran AW, Tran F, Marques MAL, Botti S
Journal article
Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations (2019)
Capelli R, Bochicchio A, Piccini G, Casasnovas R, Carloni P, Parrinello M
Journal article
Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis (2018)
Golze D, Wilhelm J, Van Setten MJ, Rinke P
Journal article
GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction (2018)
Curtis F, Li X, Rose T, Vázquez-Mayagoitia Á, Bhattacharya S, Ghiringhelli LM, Marom N
Journal article