Annual reports in computational chemistry. v. 8 /

• Άλλοι συγγραφείς: Wheeler, Ralph A.
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Oxford : Elsevier, 2012.
• Θέματα: Chemistry > Data processing.; Chemistry > Computer simulation.; SCIENCE > Chemistry > Clinical.; Electronic books.

 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. * Broad coverage of computational chemistry and up-to-date information * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists. 

 Front Cover; Annual Reports in Computational Chemistry; Copyright; Contents; Contributors; Preface; Section A -- Quantum Chemistry; 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?; ACKNOWLEDGMENTS; REFERENCES; Chapter Two -- Ab Initio Composite Approaches: Potential Energy Surfaces and Excited Electronic States; 1. INTRODUCTION; 2. FORMULATION OF MR-CCCA.