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Annual Reports in Computational Chemistry, Volume 13 provides 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.
List 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
