Vol. 59 No. 7-8 (2005): Computational Chemistry in Switzerland

Editorial

Editorial Editorial

Jacques Weber, Claude Daul

384
- PDF

Scientific Articles

Sponsors

Swiss Chemical Society

387
- PDF
Committees

Swiss Chemical Society

388
- PDF
Program in Detail

Swiss Chemical Society

389
- PDF
Invited Lectures: Abstracts I1-I16

Swiss Chemical Society

399
- PDF
Oral Contributions: Abstracts C1-C14

Swiss Chemical Society

405
- PDF
Methodology and Appliations: Abstracts P1-P136

Swiss Chemical Society

409
- PDF
Inorganic and Coordination Chemistry: Abstracts: 201-206

Swiss Chemical Society

447
- PDF
Organic Chemistry: Abstracts 207-280

Swiss Chemical Society

448
- PDF
Applications: Abstracts 281-336

Swiss Chemical Society

467
- PDF
Author Index

Swiss Chemical Society

484
- PDF
One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase

Marcin Dulak, Ruslan Kevorkyants, Fabien Tran, Tomasz A. Wesolowski

488
- PDF
Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States

Marc-Etienne Moret, Enrico Tapavicza, Leonardo Guidoni, Ute F. Röhrig, Marialore Sulpizi, Ivano Tavernelli, Ursula Rothlisberger

493
- PDF
Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method

Marcella Iannuzzi, Thomas Chassaing, Thomas Wallman, Jürg Hutter

499
- PDF
Theoretical Studies on the Electronic Properties and the Chemical Bonding of Transition Metal Complexes using DFT and Ligand Field Theory

Mihail Atanasov, Claude Daul

504
- PDF
Binding Energies of Hydrogen-Bonded cis-Amide and Nucleobase Dimers: An Evaluation of DFT Performance

Jann A. Frey, Samuel Leutwyler

511
- PDF
Computational Chemistry for Elucidating Protein Function: Energetics and Dynamics of Myoglobin–Ligand Systems

David R. Nutt, Polina Banushkina, Markus Meuwly

517
- PDF
The Interplay and Synergism of Experiment and Quantum Chemistry in Research on Reactive Intermediates

Thomas Bally

522
- PDF
Parity Violation in Chiral Molecules

Martin Quack, Jürgen Stohner

530
- PDF
'Measuring' Electron Delocalization in π-Conjugated Systems

Maurizio Bruschi, Maria Grazia Giuffreda, Hans Peter Lüthi

539
- PDF
Computational Chemistry at Novartis

Richard Lewis, Peter Ertl, Edgar Jacoby, Marina Tintelnot-Blomley, Peter Gedeck, Romain M. Wolf, Manuel C. Peitsch

545
- PDF
Computational Molecular Science for the Nutritional Industry

Martin G. Grigorov

550
- PDF

Columns, Conference Reports

Laborpraktikum in Chemischer Technologie – Eine Dienstleistung der HTA-FR. Ein Beitrag an die Ausbildung von Chemikantenlehrlingen FH - HES

Kurt Käser

554
- PDF

Events

Var. Informations

557
- PDF

CHIMIA Report/Company News

Chimia-Report Companies present themselves and their products

559
- PDF

Vol. 59 No. 7-8 (2005): Computational Chemistry in Switzerland

Editorial

Editorial Editorial

Scientific Articles

Sponsors

Committees

Program in Detail

Invited Lectures: Abstracts I1-I16

Oral Contributions: Abstracts C1-C14

Methodology and Appliations: Abstracts P1-P136

Inorganic and Coordination Chemistry: Abstracts: 201-206

Organic Chemistry: Abstracts 207-280

Applications: Abstracts 281-336

Author Index

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

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

Columns, Conference Reports

Laborpraktikum in Chemischer Technologie – Eine Dienstleistung der HTA-FR. Ein Beitrag an die Ausbildung von Chemikantenlehrlingen FH - HES

Events

Var. Informations

CHIMIA Report/Company News

Chimia-Report Companies present themselves and their products

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