Reviews in Computational Chemistry, Volume 31 e-bog

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include:Lattice-Boltzmann Modeling of Multicomponent Systems: An IntroductionModeling Mechanochemistry from First PrinciplesMapping Energy Transport Networks in ProteinsThe Role of Computations in CatalysisThe Construction of Ab Initio Based Potential Energy SurfacesUncertainty Quantification for Molecular Dynamics