Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    First-principles calculation of the conformation and electronic structure of polyparaphenylene (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 9623-9631 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this article, an all-electron first-principles total energy calculation with Gaussian-type functions for the wave functions, for the exchange correlation potential, and for the charge density has been applied for single chains of polyparaphenylene (PPP). A local-density approximation within a helical band structure approach has been used. The calculated torsional potential shows a minimum at the torsion angle of 34.8°. The internal coordinates were optimized in the equilibrium conformation and are in good agreement with experimental and other theoretical results. The calculated direct band gap is 2.54 eV compared with the experimental result from UPS spectra of 3.4 eV for the gas phase. The band structure strongly depends on the conformation which suggests that the electronic properties can be modified in a wide range through doping or addition of side groups. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477624
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Medication compliance among the seriously mentally ill in a public mental health system (1997)
    Springer
    Social psychiatry and psychiatric epidemiology 32 (1997), S. 49-56 
    Details
    ISSN: 1433-9285
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Medication non-compliance, a pervasive problem among persons with serious, chronic mental illness, has been linked to increased inpatient resources use in public mental health systems. The objective of this analysis was to determine which factors are associated with medication compliance in this population so that more appropriate screening and intervention programs can be designed. Using knowledge gained from clinical research on compliance in schizophrenia and research testing the Health Belief Model as a conceptual framework in studying compliance behavior, we conducted a secondary analysis of data collected in the Mississippi public mental health system in 1988. The study subjects were schizophrenic patients (n=202), the majority of whom were low-income, African-American males. Data sources included structured interviews with patients and family members, as well as state hospital and community mental health clinic administrative records. Receipt of consistent outpatient mental health treatment and belief that one had a mental illness were significantly associated with higher levels of medication compliance in this population of seriously mentally ill patients. Our results suggest that screening programs to identify those at highest risk for non-compliance in this population might be more productive if they included a review of inpatient and outpatient mental health service utilization patterns, in addition to formal assessment of patients' attitudes and beliefs about their illness. This study illustrates an approach to examining predictors of a policy-relevant health behavior in a minority population within a public mental health system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00788920
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Total energy calculations in the DFT on binary compounds (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 55 (1995), S. 339-345 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Calculations are carried out using first-principles self-consistent local-density and nonlocal density theory of the electronic structure, the total energy, and the charge density of a variety of semiconducting and insulating compounds under hydrostatic and uniaxial pressure. For several cases, the transition pressure from one structure to another is determined as well as the pressure coefficients of the main band gaps. It is shown that several properties are calculated with adequate accuracy to be compared with experiment, so that values which have not yet been measured are trustworthy predictions. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560550405
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    An LDA calculation of the conformation and electronic structure of polytetrafluoroethylene (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 64 (1997), S. 243-246 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A density functional calculation of the structural and electronic properties of polytetrafluoroethylene systems with several different dihedral angles is presented using two different local density approximations, the Gáspár-Kohn-Sham and the Perdew-Zunger. All the geometrical parameters were optimized simultaneously for the stable conformation. The torsional potential curve shows an absolute minimum at the dihedral angle of 163.7°, corresponding to a slightly deformed planar zigzag conformation. Other two distinct local minima for the quasi-stable helical conformation are found at the gauche form. The calculated valence and conduction bands are discussed and compared with other theoretical calculations and experiment.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 243-246, 1997
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...