Computer-Chemie-Centrum (CCC)

Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes (2014) Wick C, Hennemann M, Stewart JJP, Clark T Journal article Role of Polarization in Halogen Bonds (2014) Clark T, Murray JS, Politzer P Journal article Reverse Spin-Crossover and High-Pressure Kinetics of the Heme Iron Center Relevant for the Operation of Heme Proteins under Deep-Sea Conditions (2014) Tröppner O, Lippert R, Shubina T, Zahl A, Jux N, Ivanovic-Burmazovic I Journal article, Original article Integrating metalloporphycenes into p-type NiO-based dye-sensitized solar cells (2014) Feihl S, Costa RD, Brenner W, Margraf J, Casillas Pacheco R, Langmar O, Browa A, et al. Journal article HCN exchange on [Cu(HCN)(4)](+): a quantum chemical investigation (2014) Alzoubi B, Weber I, Walther M, van Eikema Hommes N, Puchta R, van Eldik R Journal article Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors (2014) Leitherer S, Jäger C, Halik M, Clark T, Thoss M Journal article, Report EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations (2014) Hennemann M, Clark T Journal article Carbon Nanodots: Toward a Comprehensive Understanding of Their Photoluminescence (2014) Strauß V, Margraf J, Dolle C, Butz B, Nacken T, Walter J, Bauer W, et al. Journal article Fullerene Van der Waals Oligomers as Electron Traps (2014) Shubina T, Sharapa D, Schubert C, Zahn D, Halik M, Keller PA, Pyne SG, et al. Journal article, Report Quantum-dot-sensitized solar cells: Understanding linker molecules through theory and experiment (2013) Margraf J, Ruland A, Sgobba V, Guldi DM, Clark T Journal article