Molecular electrostatic potentials: concepts and applications
Gespeichert in:
| Format: | Elektronisch E-Book |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Amsterdam
Elsevier
1996
|
| Schriftenreihe: | Theoretical and computational chemistry
3 |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Beschreibung: | Includes bibliographical references and index Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons. This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful |
| Beschreibung: | 1 Online-Ressource (xiii, 665 p.) |
| ISBN: | 9780444823533 0444823530 9780080536859 0080536859 |
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| discipline | Chemie / Pharmazie |
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| spelling | Molecular electrostatic potentials concepts and applications edited by Jane S. Murray, Kalidas Sen Amsterdam Elsevier 1996 1 Online-Ressource (xiii, 665 p.) txt rdacontent c rdamedia cr rdacarrier Theoretical and computational chemistry 3 Includes bibliographical references and index Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons. This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful SCIENCE / Chemistry / Physical & Theoretical bisacsh Chemical reaction, Conditions and laws of fast Electromotive force fast Quantum chemistry fast Chemie Quantum chemistry Electromotive force Chemical reaction, Conditions and laws of Potenzial Physik (DE-588)4123972-6 gnd rswk-swf Molekül (DE-588)4039972-2 gnd rswk-swf 1\p (DE-588)4143413-4 Aufsatzsammlung gnd-content Molekül (DE-588)4039972-2 s Potenzial Physik (DE-588)4123972-6 s 2\p DE-604 Murray, J. S. Sonstige oth Sen, K. D. Sonstige oth http://www.sciencedirect.com/science/book/9780444823533 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 |
| spellingShingle | Molecular electrostatic potentials concepts and applications SCIENCE / Chemistry / Physical & Theoretical bisacsh Chemical reaction, Conditions and laws of fast Electromotive force fast Quantum chemistry fast Chemie Quantum chemistry Electromotive force Chemical reaction, Conditions and laws of Potenzial Physik (DE-588)4123972-6 gnd Molekül (DE-588)4039972-2 gnd |
| subject_GND | (DE-588)4123972-6 (DE-588)4039972-2 (DE-588)4143413-4 |
| title | Molecular electrostatic potentials concepts and applications |
| title_auth | Molecular electrostatic potentials concepts and applications |
| title_exact_search | Molecular electrostatic potentials concepts and applications |
| title_full | Molecular electrostatic potentials concepts and applications edited by Jane S. Murray, Kalidas Sen |
| title_fullStr | Molecular electrostatic potentials concepts and applications edited by Jane S. Murray, Kalidas Sen |
| title_full_unstemmed | Molecular electrostatic potentials concepts and applications edited by Jane S. Murray, Kalidas Sen |
| title_short | Molecular electrostatic potentials |
| title_sort | molecular electrostatic potentials concepts and applications |
| title_sub | concepts and applications |
| topic | SCIENCE / Chemistry / Physical & Theoretical bisacsh Chemical reaction, Conditions and laws of fast Electromotive force fast Quantum chemistry fast Chemie Quantum chemistry Electromotive force Chemical reaction, Conditions and laws of Potenzial Physik (DE-588)4123972-6 gnd Molekül (DE-588)4039972-2 gnd |
| topic_facet | SCIENCE / Chemistry / Physical & Theoretical Chemical reaction, Conditions and laws of Electromotive force Quantum chemistry Chemie Potenzial Physik Molekül Aufsatzsammlung |
| url | http://www.sciencedirect.com/science/book/9780444823533 |
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