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 (Section Editor: Gregory S. Tschumper)
- Ligand Steric Descriptors
- Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters
- Atomistic Modeling of Phospho-Peptide Recognition for Modular Domains Chia-en A. Chang and Yu-ming M. Huang
Jenna A. Bilbrey and Wesley D. Allen
Leif D. Jacobson, Ryan M. Richard, Ka Un Lao and John M. Herbert
Section B: Bioinformatics (Section Editor: Wei Wang)
- Quantum chemistry
- Molecular mechanics
- Force fields
- Chemical education and applications in academic and industrial settings
Date de parution : 10-2013
Ouvrage de 128 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
