Computer-Chemie-Centrum (CCC)

Ground-state tautomerism and rotational isomerization in 4,5-dimethyl-2-(2-hydroxyphenyl)imidazole in the gas phase and in polar solvents: a theoretical study of the aromaticity, intramolecular hydrogen-bond strength and differential solute-solvent interactions (2001) Clark T Journal article Rational Molecular Design and EPC Synthesis of a Type VI ß-Turn Inducing Peptide Mimetic (2001) Hoffmann T, Lanig H, Waibel R, Gmeiner P Journal article, Original article Quantum cheminformatics: An oxymoron? Part II (2001) Clark T Conference contribution BN-doped fullerenes: An NICS characterization (2001) Chen Z, Jiao H, Hirsch A, Thiel W Journal article, Original article Quo Vadis semiempirical MO-theory? (2000) Clark T Journal article Hybrid QM/MM simulations of enzyme reaction mechanisms. (2000) Clark T, Schürer G, King W Journal article Charge carriers in polythiophenes. (2000) Clark T, Schindler T Journal article Using quantum chemistry to calculate atomic and group descriptors for QSAR and QSPR. (2000) Gedeck P, Martin B, Schindler T, Clark T Other publication type Numerical drug-fitness index. (2000) Clark T Journal article On the band gap in peptide alpha-helices (2000) Herz T, Otto P, Clark T Journal article