Charge sensitivity approach to electronic structure and chemical reactivity:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Singapore
World Scientific
©1997
|
| Schriftenreihe: | Advanced series in physical chemistry
vol. 8 |
| Schlagworte: | |
| Online-Zugang: | FAW01 FAW02 Volltext |
| Beschreibung: | Includes bibliographical references (p. 279-284) and index 1 - Introductory Survey -- - 2 - Atomic Charge Sensitivities -- - 3 - Concepts and Relations of Molecular Charge Sensitivity Analysis -- - 4 - Concepts for Chemical Reactivity -- - 5 - Illustrative Applications to Model Catalytic Systems -- - 6 - Charge Sensitivities in Kohn-Sham Theory -- - 7 - Elements of the Orbitally-Resolved CSA -- - App. A. - Variational Principle for the Fukui Function and the Minimum Hardness Principle -- - App. B. - Relaxed Fragment Transformation of the Hardness Matrix in M = (A/B) Systems -- - App. C. - The AIM/PNM-Resolved Intersecting-State Model -- - App. D. - Bond-Multiplicities From One-Determinantal, Difference Approach -- - App. E. - GUHF and UHF Energy Expressions and Their Derivatives with Respect to the Spin-Resolved Density Matrices |
| Beschreibung: | 1 Online-Ressource (xiv, 295 pages) |
| ISBN: | 9789810222451 9789812831002 9810222459 9812831002 |
Internformat
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| 490 | 0 | |a Advanced series in physical chemistry |v vol. 8 | |
| 500 | |a Includes bibliographical references (p. 279-284) and index | ||
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Datensatz im Suchindex
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| any_adam_object | |
| author | Nalewajski, Roman F. 1947- |
| author_GND | (DE-588)1022961780 |
| author_facet | Nalewajski, Roman F. 1947- |
| author_role | aut |
| author_sort | Nalewajski, Roman F. 1947- |
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| bvnumber | BV043149273 |
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| dewey-full | 541.28 |
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| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.28 |
| dewey-search | 541.28 |
| dewey-sort | 3541.28 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| format | Electronic eBook |
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| id | DE-604.BV043149273 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-10T07:18:58Z |
| institution | BVB |
| isbn | 9789810222451 9789812831002 9810222459 9812831002 |
| language | English |
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| oclc_num | 842930114 |
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| physical | 1 Online-Ressource (xiv, 295 pages) |
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| publishDate | 1997 |
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| publisher | World Scientific |
| record_format | marc |
| series2 | Advanced series in physical chemistry |
| spelling | Nalewajski, Roman F. 1947- Verfasser (DE-588)1022961780 aut Charge sensitivity approach to electronic structure and chemical reactivity Roman F. Nalewajski, Jacek Korchowiec Singapore World Scientific ©1997 1 Online-Ressource (xiv, 295 pages) txt rdacontent c rdamedia cr rdacarrier Advanced series in physical chemistry vol. 8 Includes bibliographical references (p. 279-284) and index 1 - Introductory Survey -- - 2 - Atomic Charge Sensitivities -- - 3 - Concepts and Relations of Molecular Charge Sensitivity Analysis -- - 4 - Concepts for Chemical Reactivity -- - 5 - Illustrative Applications to Model Catalytic Systems -- - 6 - Charge Sensitivities in Kohn-Sham Theory -- - 7 - Elements of the Orbitally-Resolved CSA -- - App. A. - Variational Principle for the Fukui Function and the Minimum Hardness Principle -- - App. B. - Relaxed Fragment Transformation of the Hardness Matrix in M = (A/B) Systems -- - App. C. - The AIM/PNM-Resolved Intersecting-State Model -- - App. D. - Bond-Multiplicities From One-Determinantal, Difference Approach -- - App. E. - GUHF and UHF Energy Expressions and Their Derivatives with Respect to the Spin-Resolved Density Matrices SCIENCE / Chemistry / Physical & Theoretical bisacsh Elektronendichte swd Reaktivität swd Räumliche Verteilung swd Electronic structure fast Reactivity (Chemistry) fast Chemie Reactivity (Chemistry) Electronic structure Reaktivität (DE-588)4208182-8 gnd rswk-swf Elektronendichte (DE-588)4151864-0 gnd rswk-swf Räumliche Verteilung (DE-588)4121550-3 gnd rswk-swf Elektronendichte (DE-588)4151864-0 s Räumliche Verteilung (DE-588)4121550-3 s Reaktivität (DE-588)4208182-8 s 1\p DE-604 Korchowiec, Jacek Sonstige oth http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=564429 Aggregator Volltext 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Nalewajski, Roman F. 1947- Charge sensitivity approach to electronic structure and chemical reactivity SCIENCE / Chemistry / Physical & Theoretical bisacsh Elektronendichte swd Reaktivität swd Räumliche Verteilung swd Electronic structure fast Reactivity (Chemistry) fast Chemie Reactivity (Chemistry) Electronic structure Reaktivität (DE-588)4208182-8 gnd Elektronendichte (DE-588)4151864-0 gnd Räumliche Verteilung (DE-588)4121550-3 gnd |
| subject_GND | (DE-588)4208182-8 (DE-588)4151864-0 (DE-588)4121550-3 |
| title | Charge sensitivity approach to electronic structure and chemical reactivity |
| title_auth | Charge sensitivity approach to electronic structure and chemical reactivity |
| title_exact_search | Charge sensitivity approach to electronic structure and chemical reactivity |
| title_full | Charge sensitivity approach to electronic structure and chemical reactivity Roman F. Nalewajski, Jacek Korchowiec |
| title_fullStr | Charge sensitivity approach to electronic structure and chemical reactivity Roman F. Nalewajski, Jacek Korchowiec |
| title_full_unstemmed | Charge sensitivity approach to electronic structure and chemical reactivity Roman F. Nalewajski, Jacek Korchowiec |
| title_short | Charge sensitivity approach to electronic structure and chemical reactivity |
| title_sort | charge sensitivity approach to electronic structure and chemical reactivity |
| topic | SCIENCE / Chemistry / Physical & Theoretical bisacsh Elektronendichte swd Reaktivität swd Räumliche Verteilung swd Electronic structure fast Reactivity (Chemistry) fast Chemie Reactivity (Chemistry) Electronic structure Reaktivität (DE-588)4208182-8 gnd Elektronendichte (DE-588)4151864-0 gnd Räumliche Verteilung (DE-588)4121550-3 gnd |
| topic_facet | SCIENCE / Chemistry / Physical & Theoretical Elektronendichte Reaktivität Räumliche Verteilung Electronic structure Reactivity (Chemistry) Chemie |
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