Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules.
The article presents a study on the use of thermodynamic and spectroscopic data of density functionals to assess and improve the accuracy of computational method in predicting the properties of mechanically interlocked molecules. It says that the use of quantum mechanics and force field benefited th...
| Publicado en: | Journal of the American Chemical Society Vol. 130; no. 45; pp. 14928 - 14930 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
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American Chemical Society
11/12/2008
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=35398420&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 35398420 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 11/12/2008 vid: 130 iid: 45 pid: 997 pub: American Chemical Society artinfo: ui: 35398420 10.1021/ja805953u ppf: 14928 ppct: 2 formats: tig: atl: Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules. aug: au: Benitez, Diego Tkatchouk, Ekaterina Yoon, Il Stoddart, J. Fraser Goddard III, William A. affil: Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA California NanoSystems Institute and the Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA su: Density functionals Polycyclic compounds Thermodynamics Spectrum analysis Molecular electronics Quantum theory sug: subj: Density functionals Polycyclic compounds Thermodynamics Spectrum analysis Molecular electronics Quantum theory ab: The article presents a study on the use of thermodynamic and spectroscopic data of density functionals to assess and improve the accuracy of computational method in predicting the properties of mechanically interlocked molecules. It says that the use of quantum mechanics and force field benefited the molecular electronics for the accuracy of the calculation. Moreover, geometry optimization is excellent for noncovalently bound system if the MO6 class of functionals does not include HF exchange. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2008 holdings: @attributes: islocal: N |
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