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Computational Chemistry in Switzerland

2005 07

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Contents	382		Contents - Inhalt - Sommaire
Editorial	384		Editorial
Diverses	386		Programm DFT2005
	484		Author Index DFT2005
	488		One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phases M. Dulak, R. Kevorkyants, F. Tran, T.A. Wesolowski*
	493		Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States M.-E. Moret, E. Tapavicza, L. Guidoni, U. Röhrig, M. Sulpizi, I. Tavernelli, U. Rothlisberger*
	499		Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method M. Iannuzzi, T. Chassaing, T. Wallman, J. Hutter*
	504		Theoretical Studies on the Electronic Properties and the Chemical Bonding of Transition Metal Complexes using DFT and Ligand Field Theory M. Atanasov*, C. Daul
	511		Binding Energies of Hydrogen-Bonded cis-Amide and Nucleobase Dimers: An Evaluation of DFT Performance J.A. Frey, S. Leutwyler*
	517		Computational Chemistry for Elucidating Protein Function: Energetics and Dynamics of Myoglobin-Ligand Systems D.R. Nutt, P. Banushkina, M. Meuwly*
	522		The Interplay and Synergism of Experiment and Quantum Chemistry in Research on Reactive Intermediates T. Bally
	530		Parity Violation in Chiral Molecules M. Quack*, J. Stohner
	539		Measuring’ Electron Delocalization in π-Conjugated Systems M. Bruschi, M.G. Giuffreda, H.P. Lüthi*
	545		Computational Chemistry at Novartis R. Lewis*, P. Ertl, E. Jacoby, M. Tintelnot-Blomley, P. Gedeck, R.M. Wolf, M.C. Peitsch
	550		Computational Molecular Science for the Nutritional Industry M.G. Grigorov
FH-HES	554		Laborpraktikum in Chemischer Technologie
Information	557		Var. Informations
CHIMIA-Report	559		CHIMIA-Report, 2005/07

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