000 04995nam a22005295i 4500
001 978-90-481-3836-4
003 DE-He213
005 20140220083336.0
007 cr nn 008mamaa
008 120107s2012 ne | s |||| 0|eng d
020 _a9789048138364
_9978-90-481-3836-4
024 7 _a10.1007/978-90-481-3836-4
_2doi
050 4 _aQD450-801
072 7 _aPNRP
_2bicssc
072 7 _aSCI013050
_2bisacsh
082 0 4 _a541.2
_223
100 1 _aGatti, Carlo.
_eeditor.
245 1 0 _aModern Charge-Density Analysis
_h[electronic resource] /
_cedited by Carlo Gatti, Piero Macchi.
264 1 _aDordrecht :
_bSpringer Netherlands,
_c2012.
300 _aXXIII, 783p. 229 illus., 181 illus. in color.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
505 0 _aA guided tour through modern charge density analysis -- Electron densities and related properties from the ab-initio simulation of crystalline solids -- Modeling and analysing thermal motion in experimental charge density studies -- Spin and the Complementary Worlds of Electron Position and Momentum Densities -- Past, present and future of charge density and density matrix refinements -- Using wavefunctions to get more information out of diffraction experiments -- Local Models for Joint Position and Momentum Density Studies -- Magnetization densities in material science -- Beyond Standard Charge Density Topological Analyses -- On the Interplay Between Real and Reciprocal Space Properties -- Intermolecular interaction energies from experimental charge density studies -- Chemical Information from Charge Density Studies -- Charge density in materials and energy science -- A generic force field based on Quantum Chemical Topology -- Frontier Applications of Experimental Charge Density and Electrostatics  to Bio-Macromolecules -- Charge densities and crystal engineering -- Electron Density Topology of Crystalline Solids at High Pressure -- Bonding changes along solid-solid phase transitions using the Electron Localization Function approach -- Multi-temperature electron density studies -- Transient Charge Density Maps from Femtosecond X-Ray Diffraction -- Charge density and chemical reactions: a unified view from Conceptual DFT.
520 _aModern Charge-Density Analysis focuses on state-of-the-art methods and applications of electron-density analysis. It is a field traditionally associated with understanding chemical bonding and the electrostatic properties of matter. Recently, it has also been related to predictions of properties and responses of materials (having an organic, inorganic or hybrid nature as in modern materials and bio-science, and used for functional devices or biomaterials). The first part of the book includes theoretical and methodological chapters which provide a wide ranging and up-to-date overview of the physics behind charge-density distribution and the most advanced methods to model and interpret it (from theory or experiment). In the second part, applications in several fields are presented ranging from Biomacromolecules to Energetic Materials. The effects of external stress (e.g. produced by temperature, pressure or photo-excitation) and the resultant electron-density response are analyzed. Implications for chemistry, biology and material science are described with an outlook on future developments. The ever-growing impact of charge-density analysis on modern fields of research including supramolecular chemistry, crystal engineering, complex magnetic materials, molecular reactivity and recognition is strongly featured. Modern Charge-Density Analysis is inherently multidisciplinary and written for chemists, physicists, crystallographers, material scientists, and biochemists alike. It serves as a useful tool for scientists already working in the field by providing them with a unified view of the multifaceted charge-density world. Additionally, this volume facilitates the understanding of scientists and PhD students planning to enter the field by acquainting them with the most significant and promising developments in this arena.
650 0 _aChemistry.
650 0 _aChemistry, inorganic.
650 0 _aChemistry, Organic.
650 0 _aChemistry, Physical organic.
650 0 _aCrystallography.
650 0 _aMaterials.
650 1 4 _aChemistry.
650 2 4 _aTheoretical and Computational Chemistry.
650 2 4 _aCrystallography.
650 2 4 _aMaterials Science, general.
650 2 4 _aOrganic Chemistry.
650 2 4 _aInorganic Chemistry.
650 2 4 _aPhysical Chemistry.
700 1 _aMacchi, Piero.
_eeditor.
710 2 _aSpringerLink (Online service)
773 0 _tSpringer eBooks
776 0 8 _iPrinted edition:
_z9789048138357
856 4 0 _uhttp://dx.doi.org/10.1007/978-90-481-3836-4
912 _aZDB-2-CMS
999 _c104215
_d104215