Reviews in Computational Chemistry, Volume 31

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topicscentered on molecular modeling, such ascomputer-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 Volume31 include:

Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction
Modeling Mechanochemistry from First Principles
Mapping Energy Transport Networks in Proteins
The Role of Computations in Catalysis
The Construction of Ab Initio Based Potential Energy Surfaces
Uncertainty Quantification for Molecular Dynamics

Avainsanat:

Guide to Reviews in Computational Chemistry; Text on reviews in computational chemistry; resource to review in computational chemistry; understanding computational chemistry; An introduction to Lattice-Boltzmann Modeling of Multicomponent Systems; The Lattice Boltzmann Equation; A Brief History of the Lattice Boltzmann Method; The Lattice Boltzmann Equation; Continuum Kinetic Theory; Discrete Velocity Models; Space-Time Discretization; Common Lattice Boltzman Models; Parameter Choice in Lattice Boltzmann Simulations; The Fluctuating Lattice Boltzmann Equation; Boundary Conditions; Fluid-Particle Coupling; LBM for Multiphase Fluids; Governing Continuum Equations; Lattice Boltzmann Algorithm for Binary Fluid; Mapping Energy Transport Networks in Proteins; Thermal and Energy Flow in Macromolecules; Normal Modes of Proteins; Simulating Energy Transport in Terms of Normal Modes

, General & Introductory Materials Science, General & Introductory Chemical Engineering, General & Introductory Materials Science, General & Introductory Chemical Engineering