Kategoria BISAC: Science >> Chemistry - Computational & Molecular Modeling

This book offers a unique learn-by-tutorial approach for ab initio quantum Monte Carlo (QMC) electronic state calculations. The ab initio QMC method is a representative Beyond DFT technique that overcomes challenges faced by the widely used density functional theory (DFT) in materials science. This is the first book focusing on simulation operations of ab initio QMC methods in a tutorial format. This book explains the theoretical background of the ab initio QMC method as a showcase of many-body electron theory attracting interest also from fundamental scientists dealing with quantum...

Due to the increasing complexity and commercialization of instrumentation, achieving optimum performance in research applications and automated usage can be challenging. For example, a thorough understanding of the instrument can dramatically affect the outcome of the experiment and the generation of...

Protein informatics is a newer name for an already existing discipline. It encompasses the techniques used in bioinformatics and molecular modeling that are related to proteins. While bioinformatics is mainly concerned with the collection, organization, and analysis of biological data, molecular modeling is devoted to representation and manipulation of the structure of proteins.

Protein informatics requires substantial prerequisites on computer science, mathematics, and molecular biology. The approach chosen here, allows a direct and rapid grasp on the subject starting from basic...

Features of this book:

- Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD

- Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers

- Provides chemical reactions,...