Journal of Chemical Theory and Computation
ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society
Publications (46)
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
Accurate valence ionization energies from Kohn-Sham eigenvalues with the help of potential adjustors (2017)
Thierbach A, Neiß C, Gallandi L, Marom N, Körzdörfer T, Görling A
Journal article
Extension of the Universal Force Field for Metal-Organic Frameworks (2016)
Coupry DE, Addicoat MA, Heine T
Journal article
DFTB parameters for the periodic table, part 2: Energies and energy gradients from hydrogen to calcium (2015)
Oliveira AF, Philipsen P, Heine T
Journal article
Efficient calculation of electronic absorption spectra by means of intensity-selected time-dependent density functional tight binding (2015)
Ruger R, Van Lenthe E, Lu Y, Frenzel J, Heine T, Visscher L
Journal article
High-throughput simulations of dimer and trimer assembly of membrane proteins. The DAFT approach (2015)
Wassenaar T, Pluhackova K, Moussatova A, Sengupta D, Marrink SJ, Tieleman P, Böckmann R
Journal article, Original article
Computational lipidomics with insane: A versatile tool for generating custom membranes for molecular simulations (2015)
Wassenaar T, Ingolfsson H, Böckmann R, Tieleman P, Marrink SJ
Journal article, Original article