Annual Reports in Computational Chemistry - 1st Edition - ISBN: 9780444637109, 9780444636829

Annual Reports in Computational Chemistry, Volume 11

1st Edition

Serial Editors: David Dixon
eBook ISBN: 9780444636829
Hardcover ISBN: 9780444637109
Imprint: Elsevier
Published Date: 25th November 2015
Page Count: 436
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Table of Contents

  • Preface
  • Section A: Quantum Chemistry
    • Chapter One. NMR Calculations for Paramagnetic Molecules and Metal Complexes
      • 1. Introduction
      • 2. Theory
      • 3. pNMR Chemical Shifts: Selected Case Studies and Overview of Recently Published Computational Studies
      • 4. Summary and Outlook
    • Chapter Two. The Nonlocal Correlation Density Functional VV10: A Successful Attempt to Accurately Capture Noncovalent Interactions
      • 1. Introduction
      • 2. Historical Development of Nonlocal Density Functional Correlation Kernels
      • 3. The Nonlocal Correlation Density Functional VV10: An Elegant and Seamless Approximation
      • 4. The Nonlocal Correlation Density Functional VV10 Coupled to Modern Exchange-Correlation Functionals
      • 5. Roadmap: Future Directions and Challenges
      • 6. Conclusions
    • Chapter Three. Modeling Laser-Induced Molecule Excitations Using Real-Time, Time-Dependent Density Functional Theory
      • 1. Introduction
      • 2. Theoretical Background
      • 3. Applications of RT-TDDFT Studies
      • 4. Final Remarks
    • Chapter Four. Chemical Bonding, Reactivity, and Viability of Large Boron Clusters
      • 1. Introduction
      • 2. Chemical Bonding and Symmetry of B80
      • 3. Reactivity and Aromaticity of B80
      • 4. The Boron Conundrum
      • 5. Conclusions
  • Section B: Scattering Theory
    • Chapter Five. A Computational Perspective on Multichannel Scattering Theory with Applications to Physical and Nuclear Chemistry
      • 1. Introduction
      • 2. Electron Spectroscopies
      • 3. General Theories of Multichannel Scattering and Decay Processes
      • 4. Calculation of the Spectral Energy in Electron Spectroscopy
      • 5. A Unified Method for Calculating Excitation Spectra in Solids
      • 6. BEC–BCS Crossover with Contact Interaction
      • 7. Applications of Our Ab Initio Approach to Nuclear Physics and Stellar Nucleosynthesis: The Case of β-Decay of Be and La
      • 8. Conclusions
  • Section C: Theory of Liquids
    • Chapter Six. Intermolecular Network Theory: A General Approach for Understanding the Structural and Dynamic Properties of Liquids and Solutions
      • 1. Introduction
      • 2. Definition of the Interaction, Creation of the Network, and Essential Terminology
      • 3. Local Structure of the Network
      • 4. Extended Structure in a Network
      • 5. Dynamic Properties of the Network
      • 6. Open-Source Software
      • 7. Outlook
  • Subject Index
  • Cumulative Index


Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

Key Features

  • Quantum chemistry
  • Molecular mechanics
  • Force fields
  • Chemical education and applications in academic and industrial settings


Researchers and students interested in computational chemistry


No. of pages:
© Elsevier 2015
eBook ISBN:
Hardcover ISBN:

Ratings and Reviews

About the Serial Editors

David Dixon Serial Editor

Dr. David A. Dixon was born in Houston Texas on Dec. 3, 1949. He received a B.S. in chemistry from Caltech in 1971 where he did undergraduate research in x-ray crystallography and ion cyclotron resonance spectroscopy. He received a PhD from Harvard in physical chemistry in 1976 where he worked on molecular orbital theory with Prof. William Lipscomb and crossed molecular beam chemistry with Prof. Dudley Herschbach. He has been the Robert Ramsay Chair the Department of Chemistry at The University of Alabama since January 2004. The overall goal of the work in his research group is to develop computational chemistry approaches on advanced computer systems and then apply them to address a range of important national problems with a focus on energy and the environment. Important research areas include heterogeneous and homogeneous catalysis including acid gas chemistry and biomass conversion, geochemistry and mineral surfaces, biochemistry of peptides for anion-based proteomics, heavy element chemistry for environmental cleanup and advanced nuclear fuel cycles, chemical hydrogen storage materials, and fluorine and main group chemistry. Prior to moving to Alabama, he was Associate Director for Theory, Modeling, & Simulation in the William R. Wiley Environmental Molecular Science Laboratory at the Pacific Northwest National Laboratory from 1995 to 2002 and a Battelle Fellow from 2002-2003. He was the leader of the Molecular Sciences Computing Facility in the EMSL as well as a computational chemistry and biology groups. His research at PNNL involved using computational methods to solve environmental problems facing the Department of Energy nuclear weapons production complex. He spent 12 years at DuPont’s Central Research focusing on hydrofluorocarbons as chlorofluorocarbon replacements, fluoropolymers, catalysis, metal oxides, and main group chemistry in support of the Company’s different businesses. He has received a number of awards including being a Junior Fellow at Harvard, Sloan Fellow, Dreyfus Teacher-Scholar, the 1989 Leo Hendrik Baekeland Award of the American Chemical Society, a 2000 Federal Laboratory Consortium Technology Transfer Award, the 2003 American Chemical Society Award for Creative Work in Fluorine Chemistry, a 2010 DOE Hydrogen Program R&D Award, the 2011 Burnum Award from The University of Alabama, the 2012 University of Alabama SEC Faculty Achievement Award, and the ACS Division of Fluorine Chemistry Distinguished Service Award in 2015. He is a Fellow of the American Association for the Advancement of Science, the American Physical Society, the American Chemical Society, and the European Academy of Sciences.

Affiliations and Expertise

Robert Ramsey Chair, The University of Alabama, Tuscaloosa, AL, USA