The Quantum Theory of Atoms in Molecules
From Solid State to DNA and Drug Design
(Sprache: Englisch)
This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without...
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Klappentext zu „The Quantum Theory of Atoms in Molecules “
This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design.The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.
Inhaltsverzeichnis zu „The Quantum Theory of Atoms in Molecules “
An Introduction to the Quantum Theory of Atoms in Molecules (QTAIM) (Cherif F. Matta, Russell J. Boyd)ADVANCES IN THEORY
The Lagrangian Approach to Chemistry (Richard F. W. Bader)
Atomic Response Properties (Todd A. Keith)
QTAIM Analysis of Raman Scattering Intensities: Insights into the Relationship between Molecular Structure and Electronic Charge Flow (Kathleen M. Gough, Richard Dawes, Jason R. Dwyer, Tammy L. Welshman)
Topological Atom-Atom Partitioning of Molecular Exchange Energy and its Multipolar Convergence (Michel Rafat, Paul L. A. Popelier)
The ELF Topological Analysis Contribution to Conceptual Chemistry and Phenomenological Models (Bernard Silvi, Ronald J. Gillespie)
SOLID STATE AND SURFACES
Solid State Applications of QTAIM and the Source Function: Molecular Crystals, Surfaces, Host-Guest Systems and Molecular Complexes (Carlo Gatti)
Topology and Properties of the Electron Density in Solids (Víctor Luaña, Miguel A. Blanco, Aurora Costales, Paula Mori-Sánchez, Angel Martín Pendás)
Atoms in Molecules Theory for Exploring the Nature of the Interaction between Molecules, Nanoparticles and Surfaces (Yosslen Aray, Jesus Rodriguez, David Vega)
EXPERIMENTAL ELECTRON DENSITIES AND BIOLOGICAL MOLECULES
Interpretation of the Experimental Electron Densities by Combination of the QTAIM and DFT (Vladimir G. Tsirelson)
Topological Analysis of Proteins as Derived from Medium an Hight Resolution Electron Density: Applications to Electrostatic Properties (Laurence Leherte, Benoît Guillot, Daniel P. Vercauteren, Virginie Pichon-Pesme, Christian Jelsch, Angélique Lagoutte, Claude Lecomte)
Fragment Transferability Studied Theoretically and Experimentally with QTAIM - The Implications on Charge Density Studies and Invariom Modelling (Peter Luger, Birger Dittrich)
CHEMICAL BONDING AND REACTIVITY
Metal Involving Interactions: From "Chemical Categories" to QTAIM and Backwards (Piero Macchi, Angelo Sironi)
Application of the QTAIM in Organic Chemistry: Charge
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Distribution, Conformational Analysis and Molecular Interactions (Jesús Hernández-Trujillo, Fernando Cortés-Guzmán, Gabriel Cuevas)
Aromaticity Analysis by Means of the QTAIM (Eduard Matito, Jordi Poater, Miquel Solà)
Topological Properties of the Electron Distribution in Hydrogen Bonded Systems (Ignasi Mata, Ibon Alkorta, Enrique Espinosa, Elies Molins, José Elguero)
Interrelations between QTAIM and the Decomposition of the Interaction Energy - Comparison of Different Kinds of Hydrogen Bonds (Slawomir J. Grabowski)
APPLICATION TO BIOLOGICAL SCIENCES AND DRUG-DESIGN
QTAIM in Drug Discovery and Protein Modelling (Nagamani Sukumar, Curt M. Breneman)
Fleshing-out Pharmacophores with Volume-Rendering of the Laplacian of the Charge Density and Hyperwall Visualization Technology (Preston J. MacDougall, Christopher E. Henze)
Aromaticity Analysis by Means of the QTAIM (Eduard Matito, Jordi Poater, Miquel Solà)
Topological Properties of the Electron Distribution in Hydrogen Bonded Systems (Ignasi Mata, Ibon Alkorta, Enrique Espinosa, Elies Molins, José Elguero)
Interrelations between QTAIM and the Decomposition of the Interaction Energy - Comparison of Different Kinds of Hydrogen Bonds (Slawomir J. Grabowski)
APPLICATION TO BIOLOGICAL SCIENCES AND DRUG-DESIGN
QTAIM in Drug Discovery and Protein Modelling (Nagamani Sukumar, Curt M. Breneman)
Fleshing-out Pharmacophores with Volume-Rendering of the Laplacian of the Charge Density and Hyperwall Visualization Technology (Preston J. MacDougall, Christopher E. Henze)
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Autoren-Porträt
Russell Boyd is the holder of the Alexander McLeod Chair of Chemistry at Dalhousie University, Halifax, Canada. He graduated in 1967 from the University of British Columbia with First-Class Honours in Chemistry and the Lefevre Gold Medal. He pursued his PhD in Theoretical Chemistry at McGill University, receiving it in 1971, and went on to Oxford University, UK, as an NRC Postdoctoral Fellow at the Mathematical Institute. He returned to the University of British Columbia where he held a Killam Postdoctoral Fellowship in the Department of Chemistry from 1973 to 1975, and joined Dalhousie University as an Assistant Professor of Chemistry in 1975. He has served as a Chair of Chemistry there since 1992 and became McLeod Chair in 2001.Russell Boyd has published about 200 peer-reviewed papers in computational and theoretical chemistry, many of which are highly cited. His current interests include amongst others the effects of radiation on DNA and proteins, the mechanism by which a leading anti-tumor drug cleaves DNA, and the design of catalysts.
Bibliographische Angaben
- 2007, 1. Auflage, XXXVIII, 529 Seiten, 26 farbige Abbildungen, 137 Schwarz-Weiß-Abbildungen, 250 Abbildungen, Maße: 18 x 24,8 cm, Gebunden, Englisch
- Herausgegeben: Chérif F. Matta, Russell J. Boyd
- Verlag: Wiley-VCH
- ISBN-10: 3527307486
- ISBN-13: 9783527307487
- Erscheinungsdatum: 26.01.2007
Sprache:
Englisch
Rezension zu „The Quantum Theory of Atoms in Molecules “
"...a handsome text that serves to create a one-stop reference point exploring the quantum theory of atoms and molecules in complete detail." (Electric Review, May 2007)
Pressezitat
"...a handsome text that serves to create a one-stop reference point exploring the quantum theory of atoms and molecules in complete detail." ( Electric Review , May 2007)
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