Chemical reactivity theory: a density functional view
Saved in:
| Format: | Book |
|---|---|
| Language: | English |
| Published: |
Boca Raton [u.a.]
CRC Press
2009
|
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Formerly CIP |
| Physical Description: | XVII, 576 S. Ill., graph. Darst. 24 cm |
| ISBN: | 1420065432 9781420065435 |
Staff View
MARC
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| 245 | 1 | 0 | |a Chemical reactivity theory |b a density functional view |c ed. by Pratim Kumar Chattaraj |
| 264 | 1 | |a Boca Raton [u.a.] |b CRC Press |c 2009 | |
| 300 | |a XVII, 576 S. |b Ill., graph. Darst. |c 24 cm | ||
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Record in the Search Index
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|---|---|
| adam_text | IMAGE 1
CONTENTS PREFACE EDITOR CONTRIBUTORS
IX
XI
XIII
CHAPTER 1 HOW TCAME ABOUT WORKING IN CONCEPTUAL DFF
ROBERT G. PARR
1
CHAPTER 2 CHEMICAL REACTIVITY CONCEPTS IN DENSITY FUNCTIONAL THEORY
LOSE L. GAZQUEZ
7
CHAPTER 3 QUANTUM CHEMISTRY OF BONDING AND TNTERACTIONS
P. KOLANDAIVEL, P. VENUVANALINGAM, AND G. NARAHARI SASTRY
23
CHAPTER 4 CONCEPTS IN ELECTRON DENSITY
B. M. DEB
39
CHAPTER 5 ATOMS AND MOLECULES: A MOMENTUM SPACE PERSPECTIVE
SHRIDHAR R. GADRE AND P. BALANARAYAN
55
CHAPTER 6 TIME-DEPENDENT DENSITY FUNCTIONAL THEORY OF MANY-ELECTRON
SYSTEMS
SWAPAN K. GHOSH
71
CHAPTER 7 EXCHANGE-CORRELATION POTENTIAL OF KOHN-SHAM THEORY: A PHYSICAL
PERSPECTIVE
MANOJ K. HARBOLA
83
CHAPTER 8 TIME-DEPENDENT DENSITY FUNCTIONAL THEORY FROM A BOHMIAN
PERSPECTIVE
ANGEL S. SANZ, XAVIER GIMENEZ, LOSEP MARIA BOFILL, AND SALVADOR
MIRET-ARTES
105
V
IMAGE 2
VI CONTENTS
CHAPTER 9 TIME-INDEPENDENT THEORIES FOR A SINGLE EXCITED STATE
A. NAGY, M. LEVY, AND PAUL W. AYERS
121
CHAPTER 10 SPIN-POLARIZED DENSITY FUNETIONAL THEORY: CHEMIEAL REAETIVITY
RUBICELIA VARGAS AND MARCELO GALWIN
137
CHAPTER 11 HARDNESS OF CLOSED SYSTEMS
RALPH G. PEARSON
155
CHAPTER 12 FUKUI FUNETION AND LOEAL SOFTNESS AS REAETIVITY
DESERIPTORS...... 163
ASIT K. CHANDRA AND MINH THO NGUYEN
CHAPTER 13 ELEETROPHILIEITY
SHUBIN LIU
179
CHAPTER 14 APPLIEATION OF DENSITY FUNETIONAL THEORY IN ORGANOMETALLIC
COMPLEXES: A CASE STUDY OF CPZM FRAGMENT (M = TI, ZR) IN C-C COUPLING
AND DECOUPLING REACTIONS...
SUSMITA DE AND ELUVATHINGAL D. JEMMIS
193
CHAPTER 15 ATOMS IN MOLEEULES AND POPULATION ANALYSIS
PATRICK BULTINCK AND PAUL POPELIER
215
CHAPTER 16 MOLECULAR QUANTUM SIMILARITY
PATRICK BULTINCK, SOJIE VAN DAMME, AND RAMON CARBO-DORCA
229
CHAPTER 17 THE ELECTROSTATIC POTENTIAL AS A GUIDE TO MOLECULAR
INTERACTIVE BEHAVIOR
PETER POLITZER AND JANE S. MURRAY
243
CHAPTER 18 FUKUI FUNCTION
PAUL W. AYERS, WEITAO YANG, AND LIBERO J. BARTOLOTTI
255
CHAPTER 19 SHAPE FUNCTION
PAUL W. AYERS AND ANDRES CEDILLO
269
IMAGE 3
CONTENTS VII
CHAPTER 20 AN INTRODUCTION TO THE ELECTRON LOCALIZATION FUNCTION
P. FUENTEALBA, D. GUERRA, AND A. SAVIN
281
CHAPTER 21 REACTION FORCE: A RIGOROUSLY DEFINED APPROACH TO ANALYZING
CHEMICAL AND PHYSICAL PROCESSES
ALEJANDRO TORO-LABBI, SOLEDAD GUTIERREZ-OLIVA. PETER POLITZER, AND JANE
S. MURRAY
293
CHAPTER 22 CHARACTERIZATION OF CHANGES IN CHEMICAL REACTIONS BY BOND
ORDER AND VALENCE INDICES
GYAERGY LENDVAY
303
CHAPTER 23 VARIATION OF LOCAL REACTIVITY DURING MOLECULAR VIBRATIONS,
INTERNA! ROTATIONS, AND CHEMICAL REACTIONS
S. GIRI, D. R. ROY, AND P. K. CHATTARAJ
323
CHAPTER 24 REACTIVITY AND POLARIZABILITY RESPONSES
PATRICK SENET
331
CHAPTER 25 EXTERNAL FIELD EFFECTS AND CHEMICAL REACTIVITY
RAHUL KAR AND SOURAV PAL
363
CHAPTER 26 SOLVENT EFFECTS AND CHEMICAL REACTIVITY
V. SUBRAMANIAN
379
CHAPTER 27 CONCEPTUAL DENSITY FUNCTIONAL THEORY: TOWARD AN ALTERNATIVE
UNDERSTANDING OF NONCOVALENT INTERACTIONS
PAUL GEERLINGS
395
CHAPTER 28 AROMATICITY AND CHEMICAL REACTIVITY
EDUARD MATITO, JORDI POATER, MIQUEL SOLD, AND PAUL VON RAGUE SCHLEYER
419
CHAPTER 29 MULTIFOLD AROMATICITY, MULTIFOLD ANTIAROMATICITY, AND
CONFLICTING AROMATICITY: IMPLICATIONS FOR STABILITY AND REACTIVITY OF
CLUSTERS
DMITRY YU. ZUBAREV, ALINA P. SERGEEVA, AND ALEXANDER I. BOLDYREV
439
IMAGE 4
VIII CONTENTS
CHAPTER 30 PROBING THE COUPLING BETWEEN ELECTRONIC AND GEOMETRIE
STRUCTURES OF OPEN AND CLOSED MOLECULAR SYSTEMS
ROMAN F. NALEWAJSKI
453
CHAPTER 31 PREDICTING CHEMICAL REACTIVITY AND BIOACTIVITY OF MOLECULES
FROM STRUCTURE
SUBHASH C. BASALE, DENISE MILLS, RAMANATHAN NATARAJAN, AND BRIAN D. GUTE
479
CHAPTER 32 CHEMIE AL REACTIVITY: INDUSTRIAL APPLICATION
ABHIJIT CHATTERJEE
503
CHAPTER 33 ELECTRONIC STRUCTURE OF CONFINED ATOMS
JORGE GARZA, RUBICELIA VARGAS, AND K. D. SEN
521
CHAPTER 34 COMPUTATION OF REACTIVITY INDICES: INTEGER DISCONTINUITY AND
TEMPORARY ANIONS
FRANK DE PROFI AND DAVID J. TOZER
539
INDEX 563
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| id | DE-604.BV035562449 |
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| indexdate | 2024-07-09T21:40:29Z |
| institution | BVB |
| isbn | 1420065432 9781420065435 |
| language | English |
| lccn | 2008054117 |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-017618166 |
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| physical | XVII, 576 S. Ill., graph. Darst. 24 cm |
| publishDate | 2009 |
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| spelling | Chemical reactivity theory a density functional view ed. by Pratim Kumar Chattaraj Boca Raton [u.a.] CRC Press 2009 XVII, 576 S. Ill., graph. Darst. 24 cm txt rdacontent n rdamedia nc rdacarrier Formerly CIP Density functionals Electron distribution Chemical reaction, Conditions and laws of Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Reaktivität (DE-588)4208182-8 gnd rswk-swf Reaktivität (DE-588)4208182-8 s Dichtefunktionalformalismus (DE-588)4258514-4 s DE-604 Chattaraj, Pratim Kumar Sonstige (DE-588)139718923 oth OEBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=017618166&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Chemical reactivity theory a density functional view Density functionals Electron distribution Chemical reaction, Conditions and laws of Dichtefunktionalformalismus (DE-588)4258514-4 gnd Reaktivität (DE-588)4208182-8 gnd |
| subject_GND | (DE-588)4258514-4 (DE-588)4208182-8 |
| title | Chemical reactivity theory a density functional view |
| title_auth | Chemical reactivity theory a density functional view |
| title_exact_search | Chemical reactivity theory a density functional view |
| title_full | Chemical reactivity theory a density functional view ed. by Pratim Kumar Chattaraj |
| title_fullStr | Chemical reactivity theory a density functional view ed. by Pratim Kumar Chattaraj |
| title_full_unstemmed | Chemical reactivity theory a density functional view ed. by Pratim Kumar Chattaraj |
| title_short | Chemical reactivity theory |
| title_sort | chemical reactivity theory a density functional view |
| title_sub | a density functional view |
| topic | Density functionals Electron distribution Chemical reaction, Conditions and laws of Dichtefunktionalformalismus (DE-588)4258514-4 gnd Reaktivität (DE-588)4208182-8 gnd |
| topic_facet | Density functionals Electron distribution Chemical reaction, Conditions and laws of Dichtefunktionalformalismus Reaktivität |
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