Theoretical and Computational Models for Organic Chemistry: 339 (Nato Science Series C:) - Softcover

 
9789401055895: Theoretical and Computational Models for Organic Chemistry: 339 (Nato Science Series C:)
Softcover
ISBN 10: 9401055890 ISBN 13: 9789401055895
Verlag: Springer, 2012

Inhaltsangabe

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.

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Críticas

'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

Reseña del editor

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.

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Verlag
Springer
Erscheinungsdatum
2012
Sprache
Englisch
ISBN 10 
9401055890
ISBN 13 
9789401055895
Einband
Tapa blanda
Anzahl der Seiten
456
Herausgeber
Formosinho S.J., Csizmadia Imre G., Arnaut Luìs G.
Kontakt zum Hersteller
Nicht verfügbar
Verantwortliche Person
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Weitere beliebte Ausgaben desselben Titels

9780792313144: Theoretical and Computational Models for Organic Chemistry: Proceedings: 339 (NATO Science Series: C: Mathematical & Physical Sciences)

Vorgestellte Ausgabe

ISBN 10:  0792313143 ISBN 13:  9780792313144
Verlag: Springer, 1991
Hardcover