The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: _ Noncovalent Interactions in Density-Functional Theory _ Long-Range Inter-Particle Interactions: Insights from…mehr
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: _ Noncovalent Interactions in Density-Functional Theory _ Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory _ Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist _ Machine Learning in Materials Science: Recent Progress and Emerging Applications _ Discovering New Materials via a priori Crystal Structure Prediction _ Introduction to Maximally Localized Wannier Functions _ Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding
Abby L. Parrill, PhD, is Professor of Chemistry in the Department of Chemistry at the University of Memphis, TN. Her research interests are in bioorganic chemistry, protein modeling and NMR Spectroscopy and rational ligand design and synthesis. In 2011, she was awarded the Distinguished Research Award by University of Memphis Alumni Association. She has given more than 100 presentations, more than 100 papers and books. Kenny B. Lipkowitz, PhD, is a recently retired Professor of Chemistry from North Dakota State University.
Inhaltsangabe
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