Böcker av AL Parrill

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 computerΓÇôassisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structureΓÇôactivity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry.  Topics in Volume 31 include:LatticeΓÇôBoltzmann 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

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).

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 29 include:* Noncovalent Interactions in Density-Functional Theory* Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory* Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist* Machine Learning in Materials Science: Recent Progress and Emerging Applications* Discovering New Materials via a priori Crystal Structure Prediction* Introduction to Maximally Localized Wannier Functions* Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR).