Tom Ziegler

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Description: The Advances in Inorganic Chemistry series present timely and informative summaries of the current progress in a variety of subject areas within inorganic chemistry, ranging from bio-inorganic to solid state studies. This acclaimed serial features reviews written by experts in the field and serves as an indispensable reference to advanced(More)
In this paper, we describe our implementation of a combined Car-Parrinello and molecular mechanics method for the ab initio molecular dynamics simulations of extended systems. Since We have applied the method to determine the free energy barrier of the chain termination in a Ni-diimine based ethylene polymerization catalyst, 1. In this simulation the Ni(More)
We present the results of calculations on the vertical singlet (1)La and (1)Lb excitation energies in acenes within time dependent density functional theory (TDDFT), second order constricted variational DFT (CV(2)-DFT), and all order constricted variational DFT (CV(∞)-DFT) using the local density approximation LDA(VWN). For the linear acenes it is shown(More)
Density functional theory together with Car-Parrinello ab initio molecular dynamics simulation has been used to investigate the free energy profiles (FEP) of monomer capture in Grubbs- and SHOP-type olefin polymerization catalysts. The FEPs along the reaction coordinates at 300 K were determined directly by a point wise thermodynamic integration technique.(More)
not available. Ordinary time-dependent density functional theory (TDDFT) is not able to treat single excitations involving spin-flips and can thus not treat systems with spin generate ground state. We introduce in the first part of our talk a formulation of TDDFT based on a non-collinear representation of the XC potential. Within the non-collinear(More)
Orbital energies, ionization potentials, molecular constants, potential energy curves, and the excitation spectrum of O(2) are calculated using time-dependent density functional theory (TDDFT) with Tamm-Dancoff approximation (TDA). The calculated negative highest occupied molecular orbital energy (-epsilon(HOMO)) is compared with the energy difference(More)
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