The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design

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. Contents Foreword Preface An Introduction to the Quantum Theory of Atoms in Molecules Advances 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 Models Solid 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 Surfaces Experimental 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 Modeling Chemical 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 Bond Application 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