Jacobs University Bremen gGmbH

Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation (2013) Walther CFJ, Patchkovskii S, Heine T Journal article Interaction of small gases with the unsaturated metal centers of the HKUST-1 metal organic framework (2013) Supronowicz B, Mavrandonakis A, Heine T Journal article Stacking in bulk and bilayer hexagonal boron nitride (2013) Constantinescu G, Kuc A, 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 On the gas-phase dimerization of negatively charged closo-dodecaborates: A theoretical study (2013) Zeonjuk LL, Vankova N, Knapp C, Gabel D, Heine T Journal article Strain-dependent modulation of conductivity in single-layer transition-metal dichalcogenides (2013) Ghorbani-Asl M, Borini S, Kuc AB, Heine T Journal article Stability and electronic properties of 3D covalent organic frameworks (2013) Lukose B, Kuc A, Heine T Journal article A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the (CO2)-C-13 and (CO)-C-13 Adsorption on the Metal-Organic Framework Cu2.97Zn0.03(btc)(2) (2013) Jee B, Petkov PS, Vayssilov GN, Heine T, Hartmann M, Poeppl A Journal article, Original article Mechanochemical synthesis of chemically stable isoreticular covalent organic frameworks (2013) Biswal BP, Chandra S, Kandambeth S, Lukose B, Heine T, Banerjeet R Journal article Temperature-mediated magnetism in Fe-doped ZnO semiconductors (2013) Xiao J, Frauenheim T, Heine T, Kuc A Journal article