.

0 (hodnocen0 x )

BK

Cambridge : Cambridge University, 2003

ix,681 s. : il.

ISBN 0-521-81415-4 (váz.)

Cambridge molecular science

Obsahuje nákresy, grafy, ilustrace, bibliografické odkazy, rejstřík

Chemie fyzikální - jevy povrchové - energie - pojednání

Energie - chemie fyzikální - pojednání

000027920

Contents // Preface page xi // 1 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 // 2 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 // 3 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 Poly tetrahedral packing and bulk systems 178 // 3.7 Localised and delocalised states 186 // References 189 // 4 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 // 5 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 // 6 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 // 7 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 // 8 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 // 9 Biomolecules 530 // 9.1 Computer simulations 531 // 9.2 Protein structure prediction 535 // Contents vii // 9.3 Models of protein folding 540 // 9.4 Random energy models and frustration 546 // 9.5 Calculated free energy surfaces 551 // 9.6 An off-lattice bead model 557 // 9.7 The IAN tetrapeptide 565 // 9.8 The NATA and NATMA dipeptides 571 // 9.9 Polyalanine peptides 573 // References 584 // 10 Glasses and supercooled liquids 592 // 10.1 Theories of the glass transition 592 // 10.2 Simulations of structural glasses 615 // 10.3 Superposition methods for glasses 624 // 10.4 Transition states and pathways 633 // 10.5 Analysis of model potential energy landscapes 645 // 10.6 Peculiarities of large systems 653 // References 654 // Appendix A Sylvester’s law of inertia 663 // Appendix B Derivation of Ct(E, P, L) 665 // Index 671