A matter of density: exploring the electron density concept in the chemical, biological, and materials sciences
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Hoboken NJ
Wiley
2013
|
| Schlagworte: | |
| Online-Zugang: | Cover Inhaltsverzeichnis Klappentext |
| Beschreibung: | Includes index |
| Beschreibung: | X, 318 S. Ill., graph. Darst. |
| ISBN: | 9780470769003 |
Internformat
MARC
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| 008 | 130114s2013 ad|| |||| 00||| eng d | ||
| 020 | |a 9780470769003 |c hardback |9 978-0-470-76900-3 | ||
| 035 | |a (OCoLC)824694968 | ||
| 035 | |a (DE-599)BVBBV040671456 | ||
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| 245 | 1 | 0 | |a A matter of density |b exploring the electron density concept in the chemical, biological, and materials sciences |c ed. by N. Sukumar |
| 264 | 1 | |a Hoboken NJ |b Wiley |c 2013 | |
| 300 | |a X, 318 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 500 | |a Includes index | ||
| 650 | 4 | |a Electron distribution | |
| 650 | 0 | 7 | |a Elektronendichte |0 (DE-588)4151864-0 |2 gnd |9 rswk-swf |
| 689 | 0 | 0 | |a Elektronendichte |0 (DE-588)4151864-0 |D s |
| 689 | 0 | |8 1\p |5 DE-604 | |
| 700 | 1 | |a Sukumar, N. |e Sonstige |4 oth | |
| 856 | 4 | |u http://catalogimages.wiley.com/images/db/jimages/9780470769003.jpg |3 Cover | |
| 856 | 4 | 2 | |m Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025498015&sequence=000003&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 856 | 4 | 2 | |m Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025498015&sequence=000004&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA |3 Klappentext |
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Datensatz im Suchindex
| _version_ | 1804149799516110848 |
|---|---|
| adam_text | CONTENTS«
Preface vii
Contributors
ix
1
Introduction of Probability Concepts in Physics
—
The Path
to Statistical Mechanics
1
N.
Sukumar
2
Does God Play Dice?
15
N.
Sukumar
3
The Electron Density
41
/V. Sukumar and Sunanda Sukumar
4
Atoms in Molecules
67
N.
Sukumar
5
Density Functional Approach to the Electronic Structure
of Matter
107
N.
Sukumar
6
Density-Functional Approximations for Exchange
and Correlation
125
Viktor
N.
Staroverov
vi
CONTENTS
7
An Understanding of the Origin of Chemical Reactivity
from a Conceptual DFT Approach
157
Arindam Chakraborty,
Soma Duley, Santanab Giri,
and
Pratim
Kumar
Chattaraj
8
Electron Density and Molecular Similarity
203
N.
Sukumar
9
Electrostatic Potentials and Local Ionization Energies
in Nanomaterial Applications
233
Peter Politzer, Felipe
A. Bulat,
James Burgess, Jeffrey W. Baldwin, and Jane
S. Murray
10
Probing Electron Dynamics with the Laplacian
of the Momentum Density
257
Preston J. MacDougall and M. Creon
Levit
11
Applications of Modern Density Functional Theory
to Surfaces and Interfaces
271
G. Pilania, H. Zhu, and R. Ramprasad
Index
313
The origins and significance of
electron density in the chemical,
biological, and materials sciences
i leccron density is one
oř
the fundamental concepts underlying modern chemistry
¿and one ot the kev determinants of molecular structure and stability. It is also
the basic variable or density functional theory, which has made possible, in recent
years, rhe application or the mathematical theory or quantum physics to chemical and
biological systems,
Λ
ith .in equal emphasis on computational and philosophical questions, A Matter of
Density: Exploring the Electron Density Concept in the
Chemien
L
Biological, and
Materials
■ ¡¿es
addresses the foundations, analysis, and applications of this pivotal chemical
concept. The first part ot the book presents a coherent and logically connected treatment
of the theoretical foundations of the electron density concept. Discussion includes the use
ot probabilities in
statistici!
physics; the origins or quantum mechanics; the philosophical
questions ai
the heart ot quantum theory, like quantum entanglement; and methods tor
the experimental determination of electron density distributions.
The remainder of the book deals with applications of the electron density concept in the
chemical, biological, and materials sciences. Contributors offer insights on how a deep
understanding of the origins of chemical reactivity can be gleaned
trom
the concepts
of density functional theory. Also discussed are the applications of electron density in
molecular similarity analysis and electron deiiMiv-derived molecular descriptors, such
,ь
electrostatic potentials and local ionization energies. This section concludes with some
applications or modern density tune
tion
jl theory to surfaces and interfaces.
An essential reference for students as well as quantum and computational chemists.
phvsical chemists, and physicists, this book otters an unparalleled look at the development
of the concept ot electron density
trom
its inception to its role in density functional theory,
which led to the lc>98 Nobel Prize in Chemistry.
N- SI/KUMAR, PhD, is Professor, Head of the Department of Chemistry and Director of
the Center
řor
Informatics at Shrv
Nadar
University, India. He is also associated with the
Ren
r
Exploratory Center tor Cheminformatics Research at Rennselaer Polytechnic
Institute. He has lectured at conferences throughout the world and authored numerous
review articles, research papers, and book chapters.
1
Wiley
&
Sons, (nc-
• N.
Surcumar; (Back)
©
Preston J. MacDovqatl
Cłtbc
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«ліг
Tree Chemistry eNewsletter at
ISBN r17fi-0-47D-7b4aQ-3
90000
WILEY
wikryx«
Uso
available
■ s an e-book
9 780470 769003
|
| any_adam_object | 1 |
| building | Verbundindex |
| bvnumber | BV040671456 |
| classification_rvk | UM 1200 UN 1555 VE 5650 |
| ctrlnum | (OCoLC)824694968 (DE-599)BVBBV040671456 |
| dewey-full | 539.72112 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 539 - Modern physics |
| dewey-raw | 539.72112 |
| dewey-search | 539.72112 |
| dewey-sort | 3539.72112 |
| dewey-tens | 530 - Physics |
| discipline | Chemie / Pharmazie Physik |
| format | Book |
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| id | DE-604.BV040671456 |
| illustrated | Illustrated |
| indexdate | 2024-07-10T00:28:46Z |
| institution | BVB |
| isbn | 9780470769003 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-025498015 |
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| physical | X, 318 S. Ill., graph. Darst. |
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| spelling | A matter of density exploring the electron density concept in the chemical, biological, and materials sciences ed. by N. Sukumar Hoboken NJ Wiley 2013 X, 318 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Includes index Electron distribution Elektronendichte (DE-588)4151864-0 gnd rswk-swf Elektronendichte (DE-588)4151864-0 s 1\p DE-604 Sukumar, N. Sonstige oth http://catalogimages.wiley.com/images/db/jimages/9780470769003.jpg Cover Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025498015&sequence=000003&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025498015&sequence=000004&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA Klappentext 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | A matter of density exploring the electron density concept in the chemical, biological, and materials sciences Electron distribution Elektronendichte (DE-588)4151864-0 gnd |
| subject_GND | (DE-588)4151864-0 |
| title | A matter of density exploring the electron density concept in the chemical, biological, and materials sciences |
| title_auth | A matter of density exploring the electron density concept in the chemical, biological, and materials sciences |
| title_exact_search | A matter of density exploring the electron density concept in the chemical, biological, and materials sciences |
| title_full | A matter of density exploring the electron density concept in the chemical, biological, and materials sciences ed. by N. Sukumar |
| title_fullStr | A matter of density exploring the electron density concept in the chemical, biological, and materials sciences ed. by N. Sukumar |
| title_full_unstemmed | A matter of density exploring the electron density concept in the chemical, biological, and materials sciences ed. by N. Sukumar |
| title_short | A matter of density |
| title_sort | a matter of density exploring the electron density concept in the chemical biological and materials sciences |
| title_sub | exploring the electron density concept in the chemical, biological, and materials sciences |
| topic | Electron distribution Elektronendichte (DE-588)4151864-0 gnd |
| topic_facet | Electron distribution Elektronendichte |
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