Annual Reports on Computational Chemistry
- 1st Edition, Volume 18 - November 5, 2022
- Editor: David A. Dixon
- Language: English
- Hardback ISBN:9 7 8 - 0 - 3 2 3 - 9 9 0 9 2 - 9
- eBook ISBN:9 7 8 - 0 - 3 2 3 - 9 9 0 9 3 - 6
Annual Reports in Computational Chemistry, Volume 18 in this important serial, highlights new advances in the field, with this new volume presenting interesting chapters on a vari… Read more
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Request a sales quoteAnnual Reports in Computational Chemistry, Volume 18 in this important serial, highlights new advances in the field, with this new volume presenting interesting chapters on a variety of timely topics, including Atomistic modelling of surface plasmon resonances, Recent Advances in Solvation Modelling Applications: Chemical Properties, Reaction Mechanisms and Catalysis, Entropy considerations in catalysis, High level computational chemistry methods, and Computational Organofluorine chemistry.
- Provides the authority and expertise of leading contributors from an international board of authors
- Presents the latest release in the Annual Report on Computational Chemistry series
- Covers topics ranging from atomistic modeling of surface plasmon resonances to computational organofluorine chemistry
Researchers and students interested in computational chemistry as well as computational chemists and chemists interested in using computational approaches to address chemical problems
- Cover image
- Title page
- Table of Contents
- Copyright
- Contributors
- Preface
- Section A: Quantum Chemistry – Methodology
- Chapter One: Assessing entropy for catalytic processes at complex reactive interfaces
- Abstract
- 1: Introduction
- 2: Entropy in reaction thermodynamics and kinetics
- 3: Approaches and examples
- 4: Molecular dynamics simulations
- 5: Enhanced sampling methods based on collective variables
- 6: Outlook
- Acknowledgments
- References
- Chapter Two: Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis
- Abstract
- 1: Introduction
- 2: Solvation Gibbs free energy
- 3: Brief overview of solvation models and their performance for solvation energies
- 4: Applications
- 5: Conclusions
- Acknowledgement
- References
- Chapter Three: Quantum mechanical thermochemical predictions 100 years after the Schrödinger equation
- Abstract
- 1: Introduction
- 2: Nonrelativistic electronic energy
- 3: Secondary energetic corrections
- 4: Overview of accuracy and concluding remarks
- Acknowledgments
- References
- Section B: Quantum Chemistry – Applications
- Chapter Four: Thermodynamic properties of high energy amine borane adducts
- Abstract
- 1: Introduction
- 2: Predicted values for model ammonia borane compounds
- 3: Gas phase heats of formation
- 4: BN dative bond energies
- 5: Solid state properties
- 6: Conclusions
- Acknowledgments
- References
- No. of pages: 214
- Language: English
- Edition: 1
- Volume: 18
- Published: November 5, 2022
- Imprint: Elsevier
- Hardback ISBN: 9780323990929
- eBook ISBN: 9780323990936
DD
David A. Dixon
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, USARead Annual Reports on Computational Chemistry on ScienceDirect