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Molecular aggregation : structure analysis and molecular simulation of crystals and liquids /
This title 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.
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Oxford :
Oxford University Press,
2007.
|
| Colección: | International Union of Crystallography monographs on crystallography ;
19. |
| Temas: | |
| Acceso en línea: | Texto completo |
MARC
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| 100 | 1 | |a Gavezzotti, Angelo, |e author. | |
| 245 | 1 | 0 | |a Molecular aggregation : |b structure analysis and molecular simulation of crystals and liquids / |c Angelo Gavezzotti. |
| 260 | |a Oxford : |b Oxford University Press, |c 2007. | ||
| 300 | |a 1 online resource (xv, 425 pages) : |b illustrations | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 490 | 1 | |a IUCr Monographs on crystallography ; |v 19 | |
| 504 | |a Includes bibliographical references and index. | ||
| 520 | 8 | |a This title 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. | |
| 505 | 0 | |a The molecule : structure, size, and shape -- Molecular vibrations and molecular force fields -- Quantum chemistry -- Some fundamentals of quantum mechanics -- The hydrogen atom and atomic orbitals -- Spin -- Many-electron systems -- Molecular orbits : the Fock and Roothaan equations -- Approximate quantum chemical methods : NDO and EHT -- Evolution of quantum chemical calculations : beyond Hartree-Fock -- Dimerization energies and basis set superposition error -- Historical portraits : early experiences in quantum chemistry -- The physical nature and the computer simulation of the intermolecular potential -- Experimental facts and conceptual framework -- The representation of the molecular charge distribution and of the electric potential -- Coulombic potential energy -- Polarization (electrostatic induction) energy -- Dispersion energy -- Pauli (exchange) repulsion energy -- Total energies versus partitioned energies -- Intermolecular hydrogen bonding -- Simulation methods -- Ad hoc or transferable? : force field fitting from ab initio calculations -- Crystal symmetry and X-ray diffraction -- Periodic systems : crystal orbitals and lattice dynamics -- Molecular structure and macroscopic properties : calorimetry and thermodynamics -- Correlation studies in organic solids -- The liquid state -- Computers -- Structure-property and structure-activity relationships -- Intermolecular bonding -- Phase equilibria, phase changes, and mesophases : analysis and simulation -- Crystal polymorphism and crystal structure prediction -- A theory of crystallization? | |
| 506 | |3 Use copy |f Restrictions unspecified |2 star |5 MiAaHDL | ||
| 533 | |a Electronic reproduction. |b [Place of publication not identified] : |c HathiTrust Digital Library, |d 2010. |5 MiAaHDL | ||
| 538 | |a Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002. |u http://purl.oclc.org/DLF/benchrepro0212 |5 MiAaHDL | ||
| 583 | 1 | |a digitized |c 2010 |h HathiTrust Digital Library |l committed to preserve |2 pda |5 MiAaHDL | |
| 588 | 0 | |a Print version record. | |
| 546 | |a English. | ||
| 590 | |a ProQuest Ebook Central |b Ebook Central Academic Complete | ||
| 650 | 0 | |a Crystallography. | |
| 650 | 0 | |a Intermolecular forces |x Computer simulation. | |
| 650 | 0 | |a Molecular dynamics |x Computer simulation. | |
| 650 | 0 | |a Quantum chemistry |x Computer simulation. | |
| 650 | 0 | |a Crystals. | |
| 650 | 0 | |a Liquids. | |
| 650 | 2 | |a Crystallography | |
| 650 | 6 | |a Cristallographie. | |
| 650 | 6 | |a Forces intermoléculaires |x Simulation par ordinateur. | |
| 650 | 6 | |a Dynamique moléculaire |x Simulation par ordinateur. | |
| 650 | 6 | |a Chimie quantique |x Simulation par ordinateur. | |
| 650 | 6 | |a Cristaux. | |
| 650 | 6 | |a Liquides. | |
| 650 | 7 | |a crystal (material by form) |2 aat | |
| 650 | 7 | |a liquid. |2 aat | |
| 650 | 7 | |a SCIENCE |x Physics |x Crystallography. |2 bisacsh | |
| 650 | 7 | |a Crystallography |2 fast | |
| 650 | 7 | |a Crystals |2 fast | |
| 650 | 7 | |a Intermolecular forces |x Computer simulation |2 fast | |
| 650 | 7 | |a Liquids |2 fast | |
| 650 | 7 | |a Molecular dynamics |x Computer simulation |2 fast | |
| 650 | 1 | 7 | |a Kristallografie. |2 gtt |
| 650 | 1 | 7 | |a Moleculaire dynamica. |2 gtt |
| 650 | 1 | 7 | |a Kwantumchemie. |2 gtt |
| 650 | 1 | 7 | |a Kristallen. |2 gtt |
| 650 | 1 | 7 | |a Computermodellen. |2 gtt |
| 650 | 1 | 7 | |a Simulatie. |2 gtt |
| 650 | 1 | 7 | |a Vloeistoffen. |2 gtt |
| 758 | |i has work: |a Molecular aggregation (Text) |1 https://id.oclc.org/worldcat/entity/E39PCFYp3rRJrq6FGvVQDk4Brm |4 https://id.oclc.org/worldcat/ontology/hasWork | ||
| 776 | 0 | 8 | |i Print version: |a Gavezzotti, Angelo. |t Molecular aggregation. |d Oxford ; New York : Oxford University Press, 2007 |z 0198570805 |w (DLC) 2006027156 |w (OCoLC)71006745 |
| 830 | 0 | |a International Union of Crystallography monographs on crystallography ; |v 19. | |
| 856 | 4 | 0 | |u https://ebookcentral.uam.elogim.com/lib/uam-ebooks/detail.action?docID=415545 |z Texto completo |
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