Theoretical and Computational Models for Organic Chemistry:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Dordrecht
Springer Netherlands
1991
|
| Schriftenreihe: | NATO ASI Series, Series C: Mathematical and Physical Sciences
339 |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Beschreibung: | 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 |
| Beschreibung: | 1 Online-Ressource (XVIII, 434 p) |
| ISBN: | 9789401135849 9789401055895 |
| ISSN: | 1389-2185 |
| DOI: | 10.1007/978-94-011-3584-9 |
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| 245 | 1 | 0 | |a Theoretical and Computational Models for Organic Chemistry |c edited by Sebastião J. Formosinho, Imre G. Csizmadia, Luís G. Arnaut |
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| 490 | 0 | |a NATO ASI Series, Series C: Mathematical and Physical Sciences |v 339 |x 1389-2185 | |
| 500 | |a 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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Datensatz im Suchindex
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| any_adam_object | |
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| author_facet | Formosinho, Sebastião J. |
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| author_sort | Formosinho, Sebastião J. |
| author_variant | s j f sj sjf |
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| dewey-search | 541 |
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| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik |
| doi_str_mv | 10.1007/978-94-011-3584-9 |
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| spelling | Formosinho, Sebastião J. Verfasser aut Theoretical and Computational Models for Organic Chemistry edited by Sebastião J. Formosinho, Imre G. Csizmadia, Luís G. Arnaut Proceedings of the NATO Advanced Study Institute, Praia de Porto Novo, Portugal, August 26-September 8, 1990 Dordrecht Springer Netherlands 1991 1 Online-Ressource (XVIII, 434 p) txt rdacontent c rdamedia cr rdacarrier NATO ASI Series, Series C: Mathematical and Physical Sciences 339 1389-2185 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 Chemistry Chemistry, Physical organic Physical Chemistry Chemie Computersimulation (DE-588)4148259-1 gnd rswk-swf Organische Chemie (DE-588)4043793-0 gnd rswk-swf Datenverarbeitung (DE-588)4011152-0 gnd rswk-swf 1\p (DE-588)1071861417 Konferenzschrift 1990 Praia de Porto Novo gnd-content Organische Chemie (DE-588)4043793-0 s Computersimulation (DE-588)4148259-1 s 2\p DE-604 Datenverarbeitung (DE-588)4011152-0 s 3\p DE-604 Csizmadia, Imre G. Sonstige oth Arnaut, Luís G. Sonstige oth https://doi.org/10.1007/978-94-011-3584-9 Verlag Volltext 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 2\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 3\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Formosinho, Sebastião J. Theoretical and Computational Models for Organic Chemistry Chemistry Chemistry, Physical organic Physical Chemistry Chemie Computersimulation (DE-588)4148259-1 gnd Organische Chemie (DE-588)4043793-0 gnd Datenverarbeitung (DE-588)4011152-0 gnd |
| subject_GND | (DE-588)4148259-1 (DE-588)4043793-0 (DE-588)4011152-0 (DE-588)1071861417 |
| title | Theoretical and Computational Models for Organic Chemistry |
| title_alt | Proceedings of the NATO Advanced Study Institute, Praia de Porto Novo, Portugal, August 26-September 8, 1990 |
| title_auth | Theoretical and Computational Models for Organic Chemistry |
| title_exact_search | Theoretical and Computational Models for Organic Chemistry |
| title_full | Theoretical and Computational Models for Organic Chemistry edited by Sebastião J. Formosinho, Imre G. Csizmadia, Luís G. Arnaut |
| title_fullStr | Theoretical and Computational Models for Organic Chemistry edited by Sebastião J. Formosinho, Imre G. Csizmadia, Luís G. Arnaut |
| title_full_unstemmed | Theoretical and Computational Models for Organic Chemistry edited by Sebastião J. Formosinho, Imre G. Csizmadia, Luís G. Arnaut |
| title_short | Theoretical and Computational Models for Organic Chemistry |
| title_sort | theoretical and computational models for organic chemistry |
| topic | Chemistry Chemistry, Physical organic Physical Chemistry Chemie Computersimulation (DE-588)4148259-1 gnd Organische Chemie (DE-588)4043793-0 gnd Datenverarbeitung (DE-588)4011152-0 gnd |
| topic_facet | Chemistry Chemistry, Physical organic Physical Chemistry Chemie Computersimulation Organische Chemie Datenverarbeitung Konferenzschrift 1990 Praia de Porto Novo |
| url | https://doi.org/10.1007/978-94-011-3584-9 |
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