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. Quantum chemistryMolecular mechanicsForce fieldsChemical education and applications in academic and industrial settings INDICE: 1. A computational perspective on multichannel scattering theory Simone Taioli 2. Modeling laser induced molecule excitations using real-time time-dependent density functional theory Attila Bende 3. Nonlocal density functional correlation kernels to accurately capture van der Waals interactions Juan Arago 4. Chemical Bonding, Reactivity and Viability of Large Boron Clusters Minh Tho Nguyen 5. Solution Chemistry Understood By Chemical Networks Aurora Clark 6. Predicting Nuclear Magnetic Resonance Chemical Shifts for Open Shell Molecules Jochen Autschbach 7. Calculation of Isotope Fractionation Factors for Geochemical Applications James Rustad
- ISBN: 978-0-444-63710-9
- Editorial: Elsevier
- Encuadernacion: Cartoné
- Páginas: 312
- Fecha Publicación: 01/12/2015
- Nº Volúmenes: 1
- Idioma: Inglés