Journal of Chemical Theory and Computation
ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society
Publications (40)
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
Extension of the universal force field to metal-organic frameworks (2014)
Addicoat MA, Vankova N, Akter IF, Heine T
Journal article
Simulation of adsorption processes at metallic interfaces: An image charge augmented QM/MM approach (2013)
Golze D, Iannuzzi M, Manh-Thuong Nguyen , Passerone D, Hutter J
Journal article
DFTB parameters for the periodic table: Part 1, electronic structure (2013)
Wahiduzzaman M, Oliveira AF, Philipsen P, Zhechkov L, Van Lenthe E, Witek HA, Heine T
Journal article
Density functional theory and beyond for band-gap screening: Performance for transition-metal oxides and dichalcogenides (2013)
Li W, Walther CFJ, Kuc A, Heine T
Journal article
Computational study of absorption spectra of the photoconvertible fluorescent protein EosFP in different protonation states (2012)
Imhof P
Journal article
Proton wires via one-dimensional water chains adsorbed on metallic steps (2011)
Scipioni R, Donadio D, Ghiringhelli LM, Delle Site L
Journal article