Energy landscapes:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Cambridge
Cambridge University Press
2003
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| Schriftenreihe: | Cambridge molecular science
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| Schlagworte: | |
| Online-Zugang: | Publisher description Table of contents Inhaltsverzeichnis |
| Beschreibung: | IX, 681 S. graph. Darst. 26 cm |
| ISBN: | 0521814154 9780521814157 |
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Datensatz im Suchindex
| _version_ | 1804133008661282816 |
|---|---|
| adam_text | ENERGY LANDSCAPES DAVID J. WALES UNIVERSITY CHEMICAL LABORATORIES,
LENSFIELD ROAD, CAMBRIDGE CB2 1EW, UK E2K H CAMBRIDGE UNIVERSITY PRESS
CONTENTS PREFACE V A 9 E X * INTRODUCTION 1 1.1 CALCULATION OF POTENTIAL
ENERGY SURFACES 5 1.2 CLUSTERS 8 1.3 PROTEINS 30 1.4 GLASSES AND
SUPERCOOLED LIQUIDS 66 REFERENCES 104 THE BORN-OPPENHEIMER APPROXIMATION
AND NORMAL MODES 119 2.1 INDEPENDENT DEGREES OF FREEDOM 119 2.2 THE
BORN-OPPENHEIMER APPROXIMATION 121 2.3 THE SIMPLEST PES: A DIATOMIC
MOLECULE 123 2.4 BREAKDOWN OF THE BORN-OPPENHEIMER APPROXIMATION 126 2.5
NUCLEAR DYNAMICS 135 REFERENCES 157 SYMMETRY CONSIDERATIONS 161 3.1
ESSENTIAL RESULTS FROM GROUP THEORY 161 3.2 THE MOLECULAR SYMMETRY GROUP
163 3.3 THE MOLECULAR SYMMETRY GROUP OF A RIGID MOLECULE 165 3.4
MOLECULAR SYMMETRY GROUPS FOR NONRIGID MOLECULES 170 3.5 CONTINUOUS
SYMMETRY MEASURES 172 3.6 POLYTETRAHEDRAL PACKING AND BULK SYSTEMS 178
3.7 LOCALISED AND DELOCALISED STATES 186 REFERENCES 189 FEATURES OF THE
LANDSCAPE 192 4.1 CLASSIFICATION OF STATIONARY POINTS 192 4.2 PROPERTIES
OF STEEPEST-DESCENT PATHWAYS 196 4.3 CLASSIFICATION OF REARRANGEMENTS
209 4.4 BRANCH POINTS 211 V VI CONTENTS 4.5 TUNNELLING 219 4.6 PATHWAYS
AND COORDINATE TRANSFORMATIONS 229 4.7 ZERO HESSIAN EIGENVALUES 233
REFERENCES 237 DESCRIBING THE LANDSCAPE 241 5.1 HOW MANY STATIONARY
POINTS ARE THERE? 242 5.2 MONOTONIE SEQUENCES 246 5.3 DISCONNECTIVITY
GRAPHS 250 5.4 SMALL WORLDS 276 REFERENCES 280 EXPLORING THE LANDSCAPE
283 6.1 FINDING LOCAL MINIMA 283 6.2 FINDING TRANSITION STATES 284 6.3
FINDING HIGHER INDEX SADDLES 298 6.4 COORDINATE SYSTEMS AND CONSTRAINTS
300 6.5 SAMPLING THERMODYNAMIC PROPERTIES 304 6.6 SAMPLING DYNAMICAL
PROPERTIES 316 6.7 GLOBAL OPTIMISATION 330 REFERENCES 352 PROPERTIES OF
THE LANDSCAPE 364 7.1 THE SUPERPOSITION APPROXIMATION 365 7.2 TRANSITION
STATES AND DYNAMICS 384 7.3 SAMPLING STATIONARY POINTS 394 7.4 KINETIC
MONTE CARLO AND RELATED SCHEMES 395 7.5 DISCRETE PATH SAMPLING 397 7.6
CATASTROPHE THEORY 410 7.7 CHAOTIC DYNAMICS AND THE POTENTIAL ENERGY
SURFACE 424 REFERENCES 428 CLUSTERS 434 8.1 FINITE SIZE PHASE
TRANSITIONS 434 8.2 THERMODYNAMICS AND CLUSTER SIMULATION 452 8.3
LENNARD-JONES CLUSTERS 455 8.4 MORSE CLUSTERS 480 8.5 ALKALI HALIDE
CLUSTERS 492 8.6 ANNEALING OF BUCKMINSTERFULLERENE 501 8.7 WATER
CLUSTERS 511 REFERENCES 523 BIOMOLECULES 530 9.1 COMPUTER SIMULATIONS
531 9.2 PROTEIN STRUETURE PREDICTION 535 V CONTENTS VN 9.3 MODELS OF
PROTEIN FOLDING 9.4 RANDOM ENERGY MODEIS AND FRUSTRATION 9.5 CALCULATED
FREE ENERGY SURFACES 9.6 AN OFF-LATTICE BEAD MODEL 9.7 THE IAN
TETRAPEPTIDE 9.8 THE NATA AND NATMA DIPEPTIDES 9.9 POLYALANINE PEPTIDES
REFERENCES GLASSES AND SUPERCOOLED LIQUIDS 10.1 THEORIES OF THE GLASS
TRANSITION 10.2 SIMULATIONS OF STRUCTURAL GLASSES 10.3 SUPERPOSITION
METHODS FOR GLASSES 10.4 TRANSITION STATES AND PATHWAYS 10.5 ANALYSIS OF
MODEL POTENTIAL ENERGY LANDSCAPES 10.6 PECULIARITIES OF LARGE SYSTEMS
REFERENCES APPENDIX A SYLVESTER S LAW OF INERTIA APPENDIX B DERIVATION
OFFL(E,P, L) INDEX 540 546 551 557 565 571 573 584 592 592 615 624 633
645 653 654 663 665 671
|
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| discipline | Chemie / Pharmazie Physik Chemie |
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| language | English |
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| spelling | Wales, David J. Verfasser aut Energy landscapes David J. Wales Cambridge Cambridge University Press 2003 IX, 681 S. graph. Darst. 26 cm txt rdacontent n rdamedia nc rdacarrier Cambridge molecular science Química quântica larpcal aPotential energy surfaces Energiehyperfläche (DE-588)4221180-3 gnd rswk-swf Potenzialhyperfläche (DE-588)4267440-2 gnd rswk-swf Potenzialhyperfläche (DE-588)4267440-2 s DE-604 Energiehyperfläche (DE-588)4221180-3 s http://www.loc.gov/catdir/description/cam032/2003053071.html Publisher description http://www.loc.gov/catdir/toc/cam032/2003053071.html Table of contents GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=012966913&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Wales, David J. Energy landscapes Química quântica larpcal aPotential energy surfaces Energiehyperfläche (DE-588)4221180-3 gnd Potenzialhyperfläche (DE-588)4267440-2 gnd |
| subject_GND | (DE-588)4221180-3 (DE-588)4267440-2 |
| title | Energy landscapes |
| title_auth | Energy landscapes |
| title_exact_search | Energy landscapes |
| title_full | Energy landscapes David J. Wales |
| title_fullStr | Energy landscapes David J. Wales |
| title_full_unstemmed | Energy landscapes David J. Wales |
| title_short | Energy landscapes |
| title_sort | energy landscapes |
| topic | Química quântica larpcal aPotential energy surfaces Energiehyperfläche (DE-588)4221180-3 gnd Potenzialhyperfläche (DE-588)4267440-2 gnd |
| topic_facet | Química quântica aPotential energy surfaces Energiehyperfläche Potenzialhyperfläche |
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