Annual Reports in Computational Chemistry Annual Reports in Computational Chemistry Series
Coordonnateur : Wheeler Ralph A.
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.
Section A—Quantum Chemistry
Alvaro Vazquez-Mayagoitia, W. Scott Thornton, Jeff R. Hammond and Robert J. Harrison
Hongyi Hu, Zhonghua Ma and Feng Wang
Section B—Biological Applications
Kayla Sapp, Roie Shlomovitz and Lutz Maibaum
Giray Enkavi, Jing Li, Pochao Wen, Sundarapandian Thangapandian, Mahmoud Moradi, Tao Jiang, Wei Han and Emad Tajkhorshid
Dezso Boda
Section C—Chemical Education
- Quantum chemistry
- Molecular mechanics
- Force fields
- Chemical education and applications in academic and industrial settings
Date de parution : 12-2014
Ouvrage de 236 p.
15x22.8 cm
Thèmes d’Annual Reports in Computational Chemistry :
Mots-clés :
carbonic anhydrase; chelation; Chemical accuracy; chemical equilibrium; Computational thermochemistry; Correlation consistent; Molecular dynamics; Biomolecules; Embedding; Excited state; Force field; inter-ionic correlations; ion coordination; Kohn-Sham equations; Multireference; Orbital orthogonality; partition coefficient; Physics-based; Poisson-Boltzmann theory