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Annual Reports in Computational Chemistry
1st Edition - October 1, 2012
Editor: Ralph A. Wheeler
eBook ISBN:
9 7 8 - 0 - 4 4 4 - 5 9 4 5 9 - 4
Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics… Read more
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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.
- 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
Researchers and students interested in computational chemistry
- Contributors
- Preface
- Chapter One A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table
- 1 Introduction
- 2 Computational Approach to Reliable Thermochemical Predictions
- 3 How Accurate and Reliable is the FPD Method?
- Chapter Two Ab Initio Composite Approaches
- 1 Introduction
- 2 Formulation of MR-ccCA
- 3 Formulation of MRCI-Based Composite Approach
- 4 Predictability Using MR-ccCA
- 5 Conclusions and Remarks
- Chapter Three On the Orthogonality of Orbitals in Subsystem Kohn–Sham Density Functional Theory
- 1 Introduction
- 2 Theory
- 3 Conclusions
- Chapter Four Structural Models and Molecular Thermodynamics of Hydration of Ions and Small Molecules
- 1 Introduction
- 2 Energy Function Approximations
- 3 Statistical Mechanics With Local Structural Information: QCT
- 4 Statistical Mechanical Modeling Of Ionic Correlations
- 5 Conclusions And Outlook
- Chapter Five A Review of Physics-Based Coarse-Grained Potentials for the Simulations of Protein Structure and Dynamics
- 1 Introduction
- 2 CG Models
- 3 Solvent Models
- 4 Protein Modeling
- 5 Concluding Remarks
- Chapter Six Poisson–Boltzmann Implicit Solvation Models
- 1 Introduction
- 2 Biological Applications
- 3 Force Field Considerations
- 4 Numerical Solvers
- 5 Distributive and Parallel Implementation
- 6 Force and Dynamics Calculations
- 7 Limitations
- Subject Index
- Cumulative Index
- No. of pages: 208
- Language: English
- Published: October 1, 2012
- Imprint: Elsevier
- eBook ISBN: 9780444594594
RW
Ralph A. Wheeler
Affiliations and expertise
Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA