Wiley, 2007. — 527 p. — ISBN: 3527307486.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.ContentsForeword
Preface
An Introduction to the Quantum Theory of Atoms in MoleculesAdvances in Theory
The Lagrangian Approach to Chemistry
Atomic Response Properties
QTAIM Analysis of Raman Scattering Intensities: Insights into the Relationship Between Molecular Structure and Electronic Charge Flow
Topological Atom–Atom Partitioning of Molecular Exchange Energy and its Multipolar Convergence
The ELF Topological Analysis Contribution to Conceptual Chemistry and Phenomenological ModelsSolid State and Surfaces
Solid State Applications of QTAIM and the Source Function – Molecular Crystals, Surfaces, Host–Guest Systems and Molecular Complexes
Topology and Properties of the Electron Density in Solids
Atoms in Molecules Theory for Exploring the Nature of the Active Sites on SurfacesExperimental Electron Densities and Biological Molecules
Interpretation of Experimental Electron Densities by Combination of the QTAMC and DFT
Topological Analysis of Proteins as Derived from Medium and Highresolution Electron Density: Applications to Electrostatic Properties
Fragment Transferability Studied Theoretically and Experimentally with QTAIM – Implications for Electron Density and Invariom ModelingChemical Bonding and Reactivity
Interactions Involving Metals – From ‘‘Chemical Categories’’ to QTAIM, and Backwards
Applications of the Quantum Theory of Atoms in Molecules in Organic Chemistry – Charge Distribution, Conformational Analysis and Molecular Interactions
Aromaticity Analysis by Means of the Quantum Theory of Atoms in Molecules
Topological Properties of the Electron Distribution in Hydrogen-bonded Systems
Relationships between QTAIM and the Decomposition of the Interaction Energy – Comparison of Different Kinds of Hydrogen BondApplication to Biological Sciences and Drug Design
QTAIM in Drug Discovery and Protein Modeling
Fleshing-out Pharmacophores with Volume Rendering of the Laplacian of the Charge Density and Hyperwall Visualization Technology
