Computer-Chemie-Centrum (CCC)

Coordination and metalation bifunctionality of Cu with 5,10,15,20-tetra(4- pyridyl)porphyrin: Toward a mixed-valence two-dimensional coordination network (2012) Li Y, Xiao J, Shubina T, Chen M, Shi Z, Schmid M, Steinrück HP, et al. Journal article Molecular mechanics modeling of azobenzene-based photoswitches (2012) Duchstein P, Neiß C, Görling A, Zahn D Journal article, Original article Chemical characterization of the smallest S-nitrosothiol, HSNO; Cellular cross-talk of H2S and S-nitrosothiols (2012) Filipovic M, Miljkovic J, Nauser T, Royzen M, Klos K, Shubina T, Koppenol WH, et al. Journal article, Original article The relationship between threshold voltage and dipolar character of self-assembled monolayers in organic thin-film transistors (2012) Salinas Batallas M, Jäger C, Yousefi Amin A, Dral P, Meyer-Friedrichsen T, Hirsch A, Clark T, Halik M Journal article, Original article Mixed self-assembled monolayer of molecules with dipolar and acceptor character-Influence on hysteresis and threshold voltage in organic thin-film transistors (2012) Jedaa A, Salinas Batallas M, Jäger C, Clark T, Ebel A, Hirsch A, Halik M Journal article, Original article A π-stacked porphyrin-fullerene electron donor-acceptor conjugate that features a surprising frozen geometry (2012) Ciammaichella A, Dral P, Clark T, Tagliatesta P, Sekita M, Guldi DM Journal article, Original article Application of information theory to feature selection in protein docking (2012) Othersen O, Stefani A, Huber J, Sticht H Journal article A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals (2012) Ozpinar GA, Beierlein F, Peukert W, Zahn D, Clark T Journal article Structural insight into the prolyl hydroxylase PHD2: A molecular dynamics and DFT study (2012) Wick C, Lanig H, Jäger C, Burzlaff N, Clark T Journal article, Original article Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions (2011) Schenker S, Schneider C, Tsogoeva S, Clark T Journal article