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Energy landscapes:

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Bibliographische Detailangaben
Beteilige Person:	Wales, David J. (VerfasserIn)
Format:	Buch
Sprache:	Englisch
Veröffentlicht:	Cambridge Cambridge University Press 2003
Schriftenreihe:	Cambridge molecular science
Schlagwörter:	Química quântica aPotential energy surfaces Energiehyperfläche Potenzialhyperfläche
Links:	http://www.loc.gov/catdir/description/cam032/2003053071.html http://www.loc.gov/catdir/toc/cam032/2003053071.html 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
Umfang:	IX, 681 S. graph. Darst. 26 cm
ISBN:	0521814154 9780521814157

Internformat

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Datensatz im Suchindex

DE-BY-TUM_call_number	0202 CHE 133f 2007 A 5268 1002 CHE 133f 2009 B 3217
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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
any_adam_object	1
author	Wales, David J.
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dewey-tens	540 - Chemistry and allied sciences
discipline	Chemie / Pharmazie Physik
format	Book
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institution	BVB
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language	English
lccn	2003053071
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physical	IX, 681 S. graph. Darst. 26 cm
publishDate	2003
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publisher	Cambridge University Press
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series2	Cambridge molecular science
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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