Hybrid Methods of Molecular Modeling
Buch in deiner Nähe kaufen
Beschreibung
Hybrid Methods of Molecular Modeling is a self-contained advanced review volume. It provides a step by step derivation of the consistent theoretical picture of hybrid modeling methods and a thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory.
The book presents its material sequentially, paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for the practical development of the robust modeling code. Historical remarks are given when it is necessary to put the current work in a more general context and to establish a relationship with other areas of computational chemistry.
The reader should have experience with the rudimentary concepts of computational chemistry and/or molecular modeling. A basic knowledge of operators, wave functions, and electron densities is required. The book is also intended both for practicing experts in computational materials science, nanoscience, biochemistry, and those who are interested in broadening their knowledge with the current concepts of hybrid modeling and its limitations.
Hybrid Methods of Molecular Modeling is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory.
Hybrid Methods of Molecular Modeling presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code. Historical remarks are given when it is necessary to put the current presentation in a more general context and to establish relation with other areas of computational chemistry. The reader should have experience with basic concepts of computational chemistry and/or molecular modeling. Basic knowledge of operators, wave functions, electron densities is necessary.
Presents a rigorous treatment of the derivations of hybrid methods of molecular modeling Explains the concepts and current methodologies of hybrid methods Explicitly describes the approximations assumed in the modeling code Applies theoretical hybrid methods to problems of importance to chemists, biochemists, and materials researchers Includes supplementary material: sn.pub/extras
Autor*in
Andrei L. Tchougréeff
Themen in »Hybrid Methods of Molecular Modeling«
Coordination Compounds Deductive Molecular Mechanics Hybrid Perspectives Quantum Chemistry Quantum Mechanical Technique chemistry mechanics quantum mechanics
Stimmen zu »Hybrid Methods of Molecular Modeling«
From the reviews:
"This book is an advanced treatise on hybrid methods of molecular modeling. It provides a thorough and relatively self-contained presentation of the theoretical foundations of hybrid modeling with detailed derivations of the key equations and discussion of approximations for their solution. … As such, this is a very useful reference for graduate students, practicing experts, and developers … . Overall, this book is a novel contribution to the field of hybrid modeling that lays the foundation for formulating a useful general QM/MM modeling approach." (Darrin York, Journal of the American Chemical Society, Vol. 131 (42), 2009)
()