Molecular modeling basics:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Boca Raton, Fla. [u.a.]
CRC
2010
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XIII, 175 S. Ill., graph. Darst. |
| ISBN: | 9781420075267 1420075268 |
Internformat
MARC
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| 100 | 1 | |a Jensen, Jan H. |d 1969- |e Verfasser |0 (DE-588)141467738 |4 aut | |
| 245 | 1 | 0 | |a Molecular modeling basics |c Jan H. Jensen |
| 264 | 1 | |a Boca Raton, Fla. [u.a.] |b CRC |c 2010 | |
| 300 | |a XIII, 175 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 650 | 4 | |a Molecular structure / Computer simulation | |
| 650 | 4 | |a Molecules / Models / Computer simulation | |
| 650 | 4 | |a Molecular structure |x Computer simulation | |
| 650 | 4 | |a Molecules |x Models |x Computer simulation | |
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| 999 | |a oai:aleph.bib-bvb.de:BVB01-018608995 | ||
Datensatz im Suchindex
| _version_ | 1804140665647398912 |
|---|---|
| adam_text | IMAGE 1
CONTENTS
PREFACES IX
ABOUT THE AUTHOR XIII
CHAPTER 1 THE POTENTIAL ENERGY SURFACE 1
1.1 THE FUNDAMENTAL MODEL 1
1.2 REACTANTS, PRODUCTS, AND TRANSITION STATES: STATIONARY POINTS 1
1.3 REAL AND IMAGINARY FREQUENCIES: CHARACTERIZING STATIONARY POINTS IN
MANY DIMENSIONS 3
1.4 THE FREQUENCIES OF PLANAR AMMONIA 6
1.5 ENERGY MINIMIZATION: FINDING AND CONNECTING STATIONARY POINTS 8
1.6 EIGHT PRACTICAL COMMENTS REGARDING GEOMETRY OPTIMIZATIONS 12 1.7 THE
LOCAL MINIMA PROBLEM, CONFORMATIONAL SEARCH, AND MOLECULAR DYNAMICS 14
1.8 THE MULTIPLE MINIMA PROBLEM: ENERGY AND FREE ENERGY 18 1.9
VIBRATIONAL FREQUENCIES 21
CHAPTER 2 CALCULATING THE ENERGY 25
2.1 MOLECULAR MECHANICS FORCE FIELDS 25
2.2 AND NOW FOR SOMETHING COMPLETELY DIFFERENT: QUANTUM MECHANICS 29
2.3 THE HYDROGEN ATOM AND THE BORN-OPPENHEIMER APPROXIMATION 30
2.4 THE H2+ MOLECULE 32
2.5 THE ORBITAL APPROXIMATION AND THE VARIATIONAL PRINCIPLE 34 2.6
ELECTRON SPIN AND THE SCHRODINGER EQUATION: RHF, ROHF, AND UHF 37
2.7 BASIS SET 43
2.8 THE SELF-CONSISTENT FIELD PROCEDURE 50
2.9 GUESSING AT THE ORBITALS 54
2.10 FOUR PRACTICAL COMMENTS REGARDING RHF CALCULATIONS 55 2.11
SEMIEMPIRICAL METHODS 56
VII
IMAGE 2
VIII CONTENTS
2.12 THE CORRELATION ENERGY 60
2.13 DENSITY FUNCTIONAL THEORY (DFT) 63
2.14 ENERGY VS. FREE ENERGY 68
CHAPTER 3 MOLECULAR PROPERTIES AND THE CONDENSED PHASE 77 3.1 THE
ELECTRON DENSITY 77
3.2 THE ELECTROSTATIC POTENTIAL 78
3.3 CHARGES, DIPOLES, AND HIGHER MULTIPOLES 80
3.4 MOLECULES IN SOLUTION: EXPLICIT SOLVENT MODELS 85
3.5 MOLECULES IN SOLUTION: IMPLICIT SOLVENT MODELS 92
3.6 EXCITED STATES 95
3.7 OTHER SPECTROSCOPY 98
CHAPTER 4 ILLUSTRATING THE CONCEPTS 103
4.1 INTRODUCTORY REMARKS 103
4.2 ATOMS 103
4.3 BONDING 107
4.4 MOLECULAR GEOMETRY 110
4.5 INTERMODULAR INTERACTIONS 114
4.6 MOLECULAR GEOMETRY AND MOTION 118
4.7 MOLECULAR MOTION AND ENERGY 124
4.8 CHEMICAL KINETICS 130
CHAPTER 5 THE DETAILS OF THE CALCULATIONS 139
5.1 INTRODUCTORY REMARKS 139
5.2 ATOMS 140
5.3 BONDING 144
5.4 MOLECULAR GEOMETRY 147
5.5 INTERMOLECULAR INTERACTIONS 149
5.6 MOLECULAR GEOMETRY AND MOTION 153
5.7 MOLECULAR MOTION AND ENERGY 160
5.8 CHEMICAL KINETICS 161
INDEX 167
|
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| author | Jensen, Jan H. 1969- |
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| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 572 - Biochemistry |
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| dewey-search | 572.330113 |
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| dewey-tens | 570 - Biology |
| discipline | Chemie / Pharmazie Biologie |
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| illustrated | Illustrated |
| indexdate | 2024-07-09T22:03:35Z |
| institution | BVB |
| isbn | 9781420075267 1420075268 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-018608995 |
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| physical | XIII, 175 S. Ill., graph. Darst. |
| publishDate | 2010 |
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| publisher | CRC |
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| spelling | Jensen, Jan H. 1969- Verfasser (DE-588)141467738 aut Molecular modeling basics Jan H. Jensen Boca Raton, Fla. [u.a.] CRC 2010 XIII, 175 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Molecular structure / Computer simulation Molecules / Models / Computer simulation Molecular structure Computer simulation Molecules Models Computer simulation Molekulardesign (DE-588)4265444-0 gnd rswk-swf Molekulardesign (DE-588)4265444-0 s DE-604 OEBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=018608995&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Jensen, Jan H. 1969- Molecular modeling basics Molecular structure / Computer simulation Molecules / Models / Computer simulation Molecular structure Computer simulation Molecules Models Computer simulation Molekulardesign (DE-588)4265444-0 gnd |
| subject_GND | (DE-588)4265444-0 |
| title | Molecular modeling basics |
| title_auth | Molecular modeling basics |
| title_exact_search | Molecular modeling basics |
| title_full | Molecular modeling basics Jan H. Jensen |
| title_fullStr | Molecular modeling basics Jan H. Jensen |
| title_full_unstemmed | Molecular modeling basics Jan H. Jensen |
| title_short | Molecular modeling basics |
| title_sort | molecular modeling basics |
| topic | Molecular structure / Computer simulation Molecules / Models / Computer simulation Molecular structure Computer simulation Molecules Models Computer simulation Molekulardesign (DE-588)4265444-0 gnd |
| topic_facet | Molecular structure / Computer simulation Molecules / Models / Computer simulation Molecular structure Computer simulation Molecules Models Computer simulation Molekulardesign |
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