Annual Reports In Computational Chemistry by DixonAnnual Reports In Computational Chemistry by Dixon

Annual Reports In Computational Chemistry


Hardcover | October 1, 2017

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Annual Reports in Computational Chemistry, Volume 13provides timely and critical reviews of important topics in computational chemistry. Topics in this new release include chapters on the Quantum Chemical Model for Molecular Properties and Processes at the Extreme High Pressure, a section on Interpreting Bonding and Spectra with Correlated, One-Electron Concepts from Electron Propagator Theory, Benchmark databases of intermolecular interaction energies: design, construction, and significance, Gaussian Accelerated Molecular Dynamics: Theory, Implementation and Applications, and Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced into the Many-Body Expansion by Naive Fragmentation Schemes.

Topics covered in this series 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.

  • Includes timely discussions on quantum chemistry and molecular mechanics
  • Covers force fields, chemical education and more
  • Presents the latest in chemical education and applications in both academic and industrial settings

About The Author

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. Wil...

Details & Specs

Title:Annual Reports In Computational ChemistryFormat:HardcoverDimensions:312 pages, 9.41 × 7.24 × 0.98 inPublished:October 1, 2017Publisher:Elsevier ScienceLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0444639403

ISBN - 13:9780444639400

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Extra Content

Table of Contents

Section A: Quantum Chemistry - Weak and Non-Bonded Interactions

1. Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance

Konrad Patkowski

2. Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced Into the Many-Body Expansion by Naïve Fragmentation Schemes

Gregory S. Tschumper, Thomas L. Ellington and Sarah N. Johnson

3. The Quantum Chemical Study of Chemical Reactions at Extreme High Pressure by Means of the Extreme-Pressure Polarizable Continuum Model

Roberto Cammi

Section B: Quantum Chemistry - Novel Approaches for Understanding Bonding

4. Interpreting Bonding and Spectra With Correlated, One-Electron Concepts From Electron Propagator Theory

J.Vincent Ortiz

Section C: Quantum Chemistry - Periodic Simulations

5. Plane-Wave DFT Methods for Chemistry

Eric J. Bylaska

Section D: Biochemical Simulations - Molecular Dynamics

6. Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications Yinglong Miao and J.Andrew McCammon