Annual Reports in Computational Chemistry [Hardcover]

Annual Reports in Computational Chemistry is a new periodical providing 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. Each volume is organized into (thematic) sections with contributions written by experts. 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 is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry.

* Broad coverage of computational chemistry and up-to-date information
* The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings
* Each chapter reviews the most recent literature on a specific topic of interest to computational chemistsSection 1: Chemical Education
1. Real World Kinetics via Simulations.

Section 2: Quantum Mechanical Methods
2. Explicitly Correlated Approaches for Electronic Structure Computations.
3. Hybrid Methods: ONIOM (QM:MM) and QM/MM.
4. On the Selection of Domains and Pairs in Local Correlation Treatments.

Section 3: Molecular Modeling Methods
5. Simulations of Temperature and Pressure Unfolding Peptides and Proteins with Replica Exchange Molecular Dynamics.
6. Hybrid Explicit/Implicit Solvation Methods.

Section 4: Advances in QSAR/QSPR
7. Variable Selection QSAR and Model Validation.
8. Machine Learning in Computational Chemistrl£"