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Produktbild: Reviews in Computational Chemistry, Volume 29
Band 29

Reviews in Computational Chemistry, Volume 29

Aus der Reihe Reviews in Computational Chemistry

243,99 €

inkl. gesetzl. MwSt., Versandkostenfrei

Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

11.04.2016

Herausgeber

Abby L. Parrill + weitere

Verlag

John Wiley & Sons Inc

Seitenzahl

480

Maße (L/B/H)

23,6/15,5/3 cm

Gewicht

794 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-1-119-10393-6

Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

11.04.2016

Herausgeber

Verlag

John Wiley & Sons Inc

Seitenzahl

480

Maße (L/B/H)

23,6/15,5/3 cm

Gewicht

794 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-1-119-10393-6

Herstelleradresse

Libri GmbH
Europaallee 1
36244 Bad Hersfeld
DE

Email: gpsr@libri.de

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  • Produktbild: Reviews in Computational Chemistry, Volume 29
  • Contributors x
     
    Preface xii
     
    Contributors to Previous Volumes xv
     
    1 Noncovalent Interactions in Density Functional Theory 1
    Gino A. DiLabio and Alberto Otero-de-la-Roza
     
    Introduction 1
     
    Overview of Noncovalent Interactions 3
     
    Theory Background 9
     
    Density?-Functional Theory 9
     
    Failure of Conventional DFT for Noncovalent Interactions 17
     
    Noncovalent Interactions in DFT 20
     
    Pairwise Dispersion Corrections 20
     
    Potential-Based Methods 42
     
    Minnesota Functionals 47
     
    Nonlocal Functionals 54
     
    Performance of Density Functionals for Noncovalent Interactions 59
     
    Description of Noncovalent Interactions Benchmarks 59
     
    Performance of Dispersion-Corrected Methods 66
     
    Noncovalent Interactions in Perspective 74
     
    Acknowledgments 78
     
    References 79
     
    2 Long?-Range Interparticle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory 98
    Akbar Salam
     
    Introduction 98
     
    The Interaction Energy at Long Range 101
     
    Molecular QED Theory 104
     
    Electrostatic Interaction in Multipolar QED 112
     
    Energy Transfer 114
     
    Mediation of RET by a Third Body 119
     
    Dispersion Potential between a Pair of Atoms or Molecules 123
     
    Triple-Dipole Dispersion Potential 128
     
    Dispersion Force Induced by External Radiation 132
     
    Macroscopic QED 136
     
    Summary 141
     
    References 143
     
    3 Efficient Transition State Modeling Using Molecular Mechanics Force Fields for the Everyday Chemist 152
    Joshua Pottel and Nicolas Moitessier
     
    Introduction 152
     
    Molecular Mechanics and Transition State Basics 154
     
    Molecular Mechanics 154
     
    Transition States 157
     
    Ground State Force Field Techniques 158
     
    Introduction 158
     
    ReaxFF 159
     
    Reaction Force Field 161
     
    Seam 163
     
    Empirical Valence Bond/Multiconfiguration Molecular Dynamics 166
     
    Asymmetric Catalyst Evaluation 169
     
    TSFF Techniques 173
     
    Introduction 173
     
    Q2MM 175
     
    Conclusion and Prospects 178
     
    References 178
     
    4 Machine Learning in Materials Science: Recent Progress and Emerging Applications 186
    Tim Mueller, Aaron Gilad Kusne, and Rampi Ramprasad
     
    Introduction 186
     
    Supervised Learning 188
     
    A Formal Probabilistic Basis for Supervised Learning 189
     
    Supervised Learning Algorithms 199
     
    Unsupervised Learning 213
     
    Cluster Analysis 215
     
    Dimensionality Reduction 226
     
    Selected Materials Science Applications 237
     
    Phase Diagram Determination 237
     
    Materials Property Predictions Based on Data from Quantum Mechanical Computations 240
     
    Development of Interatomic Potentials 245
     
    Crystal Structure Predictions (CSPs) 249
     
    Developing and Discovering Density Functionals 250
     
    Lattice Models 251
     
    Materials Processing and Complex Materials Behavior 256
     
    Automated Micrograph Analysis 257
     
    Structure-Property Relationships in Amorphous Materials 260
     
    Additional Resources 263
     
    Summary 263
     
    Acknowledgments 264
     
    References 264
     
    5 Discovering New Materials via A Priori Crystal Structure Prediction 274
    Eva Zurek
     
    Introduction and Scope 274
     
    Crystal Lattices and Potential Energy Surfaces 276
     
    Calculating Energies and Optimizing Geometries 281
     
    Methods to Predict Crystal Structures 282
     
    Following Soft Vibrational Modes 283
     
    Random (Sensible) Str