CHIMIA

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CHIMIA, Vol. 59, Issue 07-08/2005

One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phases

Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States

Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method

Theoretical Studies on the Electronic Properties and the Chemical Bonding of Transition Metal Complexes using DFT and Ligand Field Theory

Binding Energies of Hydrogen-Bonded cis-Amide and Nucleobase Dimers: An Evaluation of DFT Performance

Computational Chemistry for Elucidating Protein Function: Energetics and Dynamics of Myoglobin-Ligand Systems

The Interplay and Synergism of Experiment and Quantum Chemistry in Research on Reactive Intermediates

Parity Violation in Chiral Molecules

‘Measuring’ Electron Delocalization in π-Conjugated Systems

Computational Chemistry at Novartis

Computational Molecular Science for the Nutritional Industry

Laborpraktikum in Chemischer Technologie

CHIMIA-Report, 2005/07

Var. Informations

Programm DFT2005

Author Index DFT2005

Contents - Inhalt - Sommaire