Overview
- Editors:
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Sebastião J. Formosinho
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Department of Chemistry, University of Coimbra, Coimbra, Portugal
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Imre G. Csizmadia
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Department of Chemistry, University of Toronto, Toronto, Canada
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Luís G. Arnaut
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Department of Chemistry, University of Coimbra, Coimbra, Portugal
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Table of contents (19 chapters)
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Front Matter
Pages i-xviii
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- H. Bernhard Schlegel, Michael J. Frisch
Pages 5-33
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- Bruce C. Garrett, Carl F. Melius
Pages 35-54
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- A. J. C. Varandas, A. A. C. C. Pais
Pages 55-78
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- Jean-Louis Rivail, Daniel Rinaldi, Manuel F. Ruiz-Lopez
Pages 79-92
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- Gustavo A. Arteca, Paul G Mezey
Pages 111-124
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- Gerald M. Maggiora, S. Lakshmi Narasimhan, Cindy A. Granatir, James R. Blinn, Joseph B. Moon
Pages 137-158
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- Michael A. Robb, F. Bernardi
Pages 253-288
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- Fernando Bernardi, Massimo Olivucci, Michael A. Robb
Pages 289-313
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- Cleanthes A. Nicolaides, Petros Valtazanos
Pages 355-373
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- Feliu Maseras, Miquel Duran, Agusti Lledos, Juan Bertran
Pages 375-396
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- G. A. Arteca, A. Bottoni, M. Duran, R. Fausto, M. R. Peterson, H. D. Thomas
Pages 411-428
About this book
The papers in this volume were presented at the NATO Advanced Study Institute held in Porto Novo, Portugal, August 26 - September 8, 1990. The Institute has been able to cover a wide spectrum of the Theoretical and Computational Models for organic molecules and organic reactions, ranging from the ab initio to the more empirical approaches, in the tradition established in the previous Institutes at S. Feliu de Guixols (Spain) and Altinoluk (Turkey). The continuity with this work was achieved by inviting half of the lecturers present in those meetings. But other important subjects were also covered at Porto Novo by new lecturers, both from universities and the industry. Molecular Mechanics, Protein Structure and Unidimensional Models were introduced by the first time. The concept of building on the expertise already acquired and available, both in terms of methods and contents, to develop in new directions, was appreciated by participants and lecturers. The Institute first considered the fundamentals of molecular orbital computations and ab initio methods and the construction of Potential Energy Surfaces. These subjects were further explored in several applications related with optimization of equilibrium geometries and transition structures. Practical examples were studied in Tutorial sessions and solved in the computational projects making use of the Gaussian 88 and Gaussian 90 programs. Empirical models can be complementary to the quantum-mechanical ones in equilibrium geometry optimizations.
Reviews
'The book is meticulously produced....This book will be extremely useful to specialists as well as new entrants into the field of modern computational chemistry. Every institution having sophisticated computer facilities, wherein theoretical chemistry is zealously practised, should possess a copy of this book.'
Bulletin of Electrochemistry 8:2 1992
