Vol. 59, 07-08/2005: Computational Chemistry in Switzerland 

Contents - Inhalt - Sommaire
382 | PDF | Table of Contents
Editorial
384 | PDF | Editorial
Programm DFT2005
386 | PDF | News & Events
Author Index DFT2005
484 | PDF | Miscellaneous
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*
488 | Online Article | Scientific Articles
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*
493 | Online Article | Scientific Articles
Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method
M. Iannuzzi, T. Chassaing, T. Wallman, J. Hutter*
499 | Online Article | Scientific Articles
Theoretical Studies on the Electronic Properties and the Chemical Bonding of Transition Metal Complexes using DFT and Ligand Field Theory
M. Atanasov*, C. Daul
504 | Online Article | Scientific Articles
Binding Energies of Hydrogen-Bonded cis-Amide and Nucleobase Dimers: An Evaluation of DFT Performance
J.A. Frey, S. Leutwyler*
511 | Online Article | Scientific Articles
Computational Chemistry for Elucidating Protein Function: Energetics and Dynamics of Myoglobin-Ligand Systems
D.R. Nutt, P. Banushkina, M. Meuwly*
517 | Online Article | Scientific Articles
The Interplay and Synergism of Experiment and Quantum Chemistry in Research on Reactive Intermediates
T. Bally
522 | Online Article | Scientific Articles
Parity Violation in Chiral Molecules
M. Quack*, J. Stohner
530 | Online Article | Scientific Articles
‘Measuring’ Electron Delocalization in π-Conjugated Systems
M. Bruschi, M.G. Giuffreda, H.P. Lüthi*
539 | Online Article | Scientific Articles
Computational Chemistry at Novartis
R. Lewis*, P. Ertl, E. Jacoby, M. Tintelnot-Blomley, P. Gedeck, R.M. Wolf, M.C. Peitsch
545 | Online Article | Scientific Articles
Computational Molecular Science for the Nutritional Industry
M.G. Grigorov
550 | Online Article | Scientific Articles
Laborpraktikum in Chemischer Technologie
554 | PDF | Chimia Report
Var. Informations
557 | PDF | News & Events
CHIMIA-Report, 2005/07
559 | PDF | Chimia Report