The quantum theory of atoms in molecules : from solid state to DNA and drug design / edited by Chérif F. Matta and Russell J. Boyd.

Other author Matta, Chérif F.
Other author Boyd, Russell J.
Format Book
Publication InfoWeinheim : Wiley-VCH, ©2007.
Descriptionxxxviii, 527 pages : illustrations (some color) ; 25 cm
Subjects
Quantum theory.
Atomic structure.
Molecular structure.
Solid state physics.

Contents An introduction to the quantum theory of atoms in molecules / Cherif F. Motto, Russell J. Boyd -- 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 ... [et. al] -- 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 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 / Victor Luaña ... [et. al] -- Atoms in molecules theory for exploring the nature of the active sites on surfaces / Yosslen Aray, Jesus Rodriguez, David Vega -- Interpretation of experimental electron densities by combination of the QTAMC and DFT / Vladimir G. Tsirelson -- Topological analysis of proteins as derived from medium and high-resolution electron density : applications to electrostatic properties / Laurence Leherte ... [et. al] -- Fragment transferability studied theoretically and experimentally with QTAIM : implications for electron density and invariom modeling / Peter Luger, Birger Dittrich -- Interactions involving metals : from "chemical categories" to QTAIM, and backwards / Piero Macchi, Angela Sironi -- Applications of the quantum theory of atoms in molecules in organic chemistry : charge distribution, conformational analysis and molecular interactions / Jesús Hernandez-Trujillo, Fernando Cortés-Guzmán, Gabriel Cuevas -- Aromaticity analysis by means of the quantum theory of atoms in molecules / Eduard Matito, Jordi Poater, Miquel Solá -- Topological properties of the electron distribution in hydrogen-bonded systems / Ignasi Mata ... [et. al] -- Relationships between QTAIM and the decomposition of the interaction energy : comparison of different kinds of hydrogen bond / Stawomir J. Grabowski -- QTAIM in drug discovery and protein modeling / 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.
Bibliography noteIncludes bibliographical references and index.
ISBN9783527307487
ISBN3527307486