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Record Nr. |
UNINA9910465139503321 |
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Autore |
Gavezzotti Angelo |
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Titolo |
Molecular aggregation [[electronic resource] ] : structure analysis and molecular simulation of crystals and liquids / / Angelo Gavezzotti |
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Pubbl/distr/stampa |
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Oxford ; ; New York, : Oxford University Press, 2007 |
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ISBN |
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0-19-967365-9 |
0-19-152477-8 |
1-280-75410-9 |
1-4294-9265-1 |
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Descrizione fisica |
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1 online resource (442 p.) |
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Collana |
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IUCr Monographs on crystallography ; ; 19 |
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Disciplina |
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Soggetti |
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Crystallography |
Intermolecular forces - Computer simulation |
Molecular dynamics - Computer simulation |
Quantum chemistry - Computer simulation |
Crystals |
Liquids |
Electronic books. |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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Contents; PART I: FUNDAMENTALS; 1 The molecule: structure, size and shape; 1.1 Atoms and bonds; 1.2 Classification concepts in many particle systems; 1.3 Must a molecule have a size?; 1.4 Must a molecule have a shape?; 1.5 Historical portraits: a chemistry course in the early 1960's; 2 Molecular vibrations and molecular force fields; 2.1 Vibrational modes and force constants; 2.2 Molecular mechanics; 2.3 Evolution of molecular force fields; 2.4 Appendix: an example of coordinate transformation; 2.5 Historical portraits: Got a force constant?; 3 Quantum chemistry |
3.1 Some fundamentals of quantum mechanics 3.2 The hydrogen atom and atomic orbitals; 3.3 Spin; 3.4 Many-electron systems; 3.5 Molecular orbitals: The Fock and Roothaan equations; 3.6 Approximate quantum chemical methods: NDO and EHT; 3.7 Evolution of quantum chemical calculations: Beyond Hartree-Fock; 3.8 Dimerization energies |
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and basis set superposition error; 3.9 Historical portraits: early experiences in quantum chemistry; 4 The physical nature and the computer simulation of the intermolecular potential; 4.1 Experimental facts and conceptual framework |
4.2 The representation of the molecular charge distribution and of the electric potential 4.3 Coulombic potential energy; 4.4 Polarization (electrostatic induction) energy; 4.5 Dispersion energy; 4.6 Pauli (exchange) repulsion energy; 4.7 Total energies versus partitioned energies; 4.8 Intermolecular hydrogen bonding; 4.9 Simulation methods; 4.10 Ad hoc or transferable? Force field fitting from ab initio calculations; 5 Crystal symmetry and X-ray diffraction; 5.1 A structural view of crystal symmetry: bottom-up crystallography; 5.2 Space group symmetry and its mathematical representation |
5.3 von Laue's idea, 1912 5.4 The structure factor; 5.5 Miller indices and Bragg's law; 5.6 The electron density in a crystal; 5.7 The atomic prejudice; 5.8 Structure and X-ray diffraction: Some examples; 5.9 Historical portraits: Training of a crystallographer in the 1960's; 6 Periodic systems: Crystal orbitals and lattice dynamics; 6.1 The mathematical description of crystal periodicity; 6.2 The electronic structure of solids; 6.3 Lattice dynamics and lattice vibrations; 7 Molecular structure and macroscopic properties: Calorimetry and thermodynamics; 7.1 Molecules and macroscopic bodies |
7.2 Energy 7.3 Heat capacity; 7.4 Entropy; 7.5 Free energy and chemical equilibrium; 7.6 Thermodynamic measurements; 7.7 Derivatives; 8 Correlation studies in organic solids; 8.1 The Cambridge Structural Database (CSD) of organic crystals; 8.2 Structure correlation; 8.3 Retrieval of molecular and crystal structures from the CSD; 8.4 The SubHeat database; 8.5 The geometrical categorization of intermolecular bonding; 8.6 Space analysis of molecular packing modes; 8.7 The calculation of intermolecular energies in crystals; 8.8 General-purpose force fields for organic crystals |
8.9 Accuracy and reproducibility |
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Sommario/riassunto |
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The book is divided in two parts, to supply first the basic elements of the language, with short but complete explanations of terms, methods and theories; and then to describe the present status of studies on the processes by which organic molecules aggregate to form observable bodies and to determine their physical and chemical properties. - ;This book is divided in two parts. Part I provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds: quantum chemist |
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2. |
Record Nr. |
UNISA996391826803316 |
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Titolo |
Whereas it hath pleased His Maiestie by his proclamation bearing date the xv. of May 1609. to publish his pleasure touching the ordinary posts of this realme .. [[electronic resource]] |
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Pubbl/distr/stampa |
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Imprinted at London, : By Robert Barker, Printer to the Kings most Excellent Maiestie, Anno Dom. 1615 [i.e. 1616] |
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Descrizione fisica |
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Altri autori (Persone) |
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James, King of England, <1566-1625.> |
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Soggetti |
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Postal service - Great Britain |
Broadsides17th century.London (England) |
Great Britain Politics and government 1603-1625 |
Great Britain History James I, 1603-1625 |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Authorizing Mathew de Quester, postmaster for foreign posts, to arrest unauthorized carriers of overseas mail. |
"From the Court at Whitehall the 27 of Ianuary 1615." |
Reproduction of original in: Henry E. Huntington Library and Art Gallery. |
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Sommario/riassunto |
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