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Informationen zum Autor 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. Klappentext 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 Zusammenfassung 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 Inhaltsverzeichnis 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
