Monday, June 3, 2019

Essentials of Computational Chemistry: Theories and Models (2nd Edition)

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Since publication of the first edition I have become increasingly, painfully aware of just how short the half-life of certain ‘Essentials’ can be in a field growing as quickly as is computational chemistry. While I utterly disavow any hubris on my part and indeed blithely assign all blame for this text’s title to my editor, that does not detract from my satisfaction at having brought the text up from the ancient history of 2001 to the present of 2004. Hopefully, readers too will be satisfied with what’s new and improved.

So, what is new and improved? In a nutshell, new material includes discussion of docking, principal components analysis, force field validation in dynamics simulations, first-order perturbation theory for relativistic effects, tight-binding density functional theory, electronegativity equalization charge models, standard-state equilibrium constants, computation of pKa values and redox potentials, molecular dynamics with implicit solvent, and direct dynamics. With respect to improved material, the menagerie of modern force fields has been restocked to account for the latest in new and ongoing developments and a new menagerie of density functionals has been assembled to help the computational innocent navigate the forest of acronyms (in this last regard, the acronym glossary of Appendix A has also been expanded with an additional 64 entries). In addition, newly developed basis sets for electronic structure calculations are discussed, as are methods to scale various theories to infinite-basis-set limits, and new thermochemical methods. The performances of various more recent methods for the prediction of nuclear magnetic resonance chemical shifts are summarized, and discussion of the generation of condensed-phase potentials of mean force from simulation is expanded.

Preface to the First Edition
Preface to the Second Edition
1. What are Theory, Computation, and Modeling?
2. Molecular Mechanics
3. Simulations of Molecular Ensembles
4. Foundations of Molecular Orbital Theory
5. Semiempirical Implementations of Molecular Orbital Theory
6. Ab Initio Implementations of Hartree–Fock Molecular Orbital Theory
7. Including Electron Correlation in Molecular Orbital Theory
8. Density Functional Theory
9. Charge Distribution and Spectroscopic Properties
10. Thermodynamic Properties
11. Implicit Models for Condensed Phases
12. Explicit Models for Condensed Phases
13. Hybrid Quantal/Classical Models
14. Excited Electronic States
15. Adiabatic Reaction Dynamics
Appendix A Acronym Glossary
Appendix B and Group Theory
Appendix C Spin Algebra
Appendix D Orbital Localization

Author Details
"Christopher J. Cramer" Department of Chemistry and Supercomputing Institute, University of Minnesota, USA.

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