Journal of Chemical Theory and Computation
ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society
Publications (42)
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
Local Hybrid Density Functional for Interfaces (2018)
Borlido P, Marques MAL, Botti S
Journal article
Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations (2017)
Golze D, Iannuzzi M, Hutter J
Journal article
A Critical Comparison of Biomembrane Force Fields: Protein-Lipid Interactions at the Membrane Interface. (2017)
Pluhackova K, Sandoval Perez G, Böckmann R
Journal article, Original article
Bicanonical ab Initio Molecular Dynamics for Open Systems (2017)
Frenzel J, Meyer B, Marx D
Journal article