Computer-Chemie-Centrum (CCC)

Theoretical study of the water exchange reaction on divalent zinc ion using density functional theory (1996) Hartmann M, Clark T, van Eldik R Journal article Organometallic Chemistry in the Computer, Ab-Initio/DFT Computations (1996) van Eikema Hommes N Book chapter / Article in edited volumes AM1 AND PM3 CALCULATIONS ON THE EFFECT OF SUBSTITUENTS ON THE STABILITIES OF CARBOCATIONS IN THE GAS-PHASE AND IN SOLUTION (1995) Clark T Journal article POLARON MIGRATION IN DOPED POLYSILANES - AM1 CALCULATIONS ON THE RADICAL-CATION SI-17(CH3)(36)(+) (1995) Clark T Journal article IMPROVING NUMERICAL SCRF TECHNIQUES FOR GROUND AND EXCITED-STATES (1995) Clark T Journal article INVESTIGATION OF ORGANOLITHIUM DIMERIZATION ON IRRADIATED CDS POWDER (1995) Clark T Journal article LITHIOBORANES - A THEORETICAL-STUDY (1995) Wagner M, van Eikema Hommes N, Nöth H, Schleyer P Journal article A combined semiempirical MO neural net technique for estimating C-13 chemical shifts (1995) Clark T, Rauhut G, Breindl A Journal article A detailed study of VESPA electrostatic potential-derived atomic charges (1995) Beck B, Clark T, Glen R Journal article MODEL AB-INITIO STUDIES ON METHANE OXIDATION AND ETHYLENE EPOXIDATION BY THE PEROXY RADICAL COMPLEXED TO THE LITHIUM CATION - ARE PEROXY RADICAL COMPLEXES ACTIVE INTERMEDIATES IN BIOLOGICAL OXIDATIONS (1994) Clark T Journal article