Vol. 58 No. 5 (2004): Theoretical Chemistry

Published: 2004-05-01

Editorial

Theoretical Chemistry: Molecular Spectroscopy and Dynamics Editorial and Review

Fabio Mariotti, Martin Quack, Martin Willeke, Jürgen Stohner

263
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Scientific Articles

Ab initio Vibration-Rotation Spectroscopy Editorial and Review

Walter Thiel

276
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High-Resolution Photoelectron Spectroscopy and ab initio Quantum Chemistry

Stefan Willitsch, Andrea Wüest, Frédéric Merkt

281
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Effects of the Wire Length on H-Atom Transfer in 7-Hydroxyquinoline·(NH3)n: n = 2 and 3

Carine Manca, Christian Tanner, Samuel Leutwyler

287
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Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary Complexes Editorial and Review

Manuel Goubet, Bruno Madebène, Marius Lewerenz

291
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Potential Energy Surfaces for Vibrational and Rotational Wave Packet Motion in Polyatomic Molecular Systems

Frédéric Cuvelier, Stephen Hervé, Roberto Marquardt, Kenneth Sagui

296
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Quantum State Resolved Studies of Gas/Surface Reaction Dynamics

Rainer D. Beck, Thomas R. Rizzo

306
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Quantum Chemistry 'Without Orbitals' – An Old Idea and Recent Developments

Tomasz A. Wesolowski

311
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Modelling Properties of Molecules with open d- or f-Shells Using Density Functional Theory

Claude A. Daul

316
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Columns, Conference Reports

Celebrating Dieter Seebach's Contributions to Science: A Bitter Sweet Occasion?

David F. Hook

321
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Chemical Analysis and Ecotoxicological Effects of UV Absorbing Organic Chemicals in Aquatic Environments

Karl Fent, Petra Kunz, Markus Wolf, Hansruedi Schmutz, Daniel Gygax, Clemens Schanné

325
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Community News

Preisausschreibung - Mise au concours

328
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SCS - Info

329
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CHIMIA Report/Company News

CHIMIA-Report, 2004/05

341
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