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. Includes timely discussions on quantum chemistry and molecular mechanics Covers force fields, chemical education, and morePresents the latest in chemical education and applications in both academic and industrial settings INDICE: 1. Calculation of Isotope Fractionation Factors for Geochemical Applications James Rustad 2. Computer modeling of nanoparticle-membrane interactions Yi Wang 3. Recoupling Pair Bonding: Unifying the Theory of Valence for the Main Group Elements Thom H. Dunning Jr. 4. The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller-Peterson-Dixon Composite Method David Feller 5. Prediction of thermochemical properties across the periodic table: A review of correlation consistent Composite Approach (ccCA) strategies and applications Angela Wilson
- ISBN: 978-0-444-63714-7
- Editorial: Elsevier
- Encuadernacion: Cartoné
- Páginas: 312
- Fecha Publicación: 01/10/2016
- Nº Volúmenes: 1
- Idioma: Inglés