Journal of Chemical Theory and Computation
ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society
Publications (46)
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