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  • Computational Chemistry and Molecular Modeling  (4)
  • corneal endothelium  (2)
  • 1
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 539-545 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Effective core potentials are utilized in conjunction with polarization propagator calculations of excited state properties. The propagator method employed is based on an antisymmetrized geminal power wave function as the reference state. Calculations are presented on the low-lying excited states of HF and NaH. All-electron and valence-electron results are compared for HF. The choice of basis set is found to be very important for obtaining good results.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 769-780 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A consistent propagator approximation, denoted as the excitation propagator, is introduced. This propagator describes excitations between N-particle states and its approximation has properties required of consistent random phase approximation schemes. Several properties of this propagator are explored when based on a generalized antisymmetrized geminal power wavefunction. How singularities in the metric occur and how to remove them is discussed in detail. The excitation propagator is also contrasted with the principal (polarization) propagator.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 791-798 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Semiempirical finite-field methods based on the MNDO, AM1, and PM3 Hamiltonians are employed to study the hyperpolarizability of polyenes {H(C2H2)nH, n = 2, 20}. These results are compared with ab initio results. Also of interest is the large n behavior and methods to extract a value per subunit are explored.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 82-87 
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A finite-field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (μ), polarizability (α), first hyperpolarizability (β), and second hyperpolarizability (γ) are calculated as an extension of the usual MOPAC run. Applications to benzene and substituted benzenes are shown as test cases utilizing both MNDO and AM1 Hamiltonians.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 5
    Digitale Medien
    Digitale Medien
    New York, NY [u.a.] : Wiley-Blackwell
    Bioelectromagnetics 6 (1985), S. 177-188 
    ISSN: 0197-8462
    Schlagwort(e): microwave irradiation ; specular microscopy ; monkey ; corneal endothelium ; Life and Medical Sciences ; Occupational Health and Environmental Toxicology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Physik
    Notizen: Both eyes of anesthetized cynomolgus monkeys (Macaca fascicularis) were irradiated with 2.45-GHz microwaves, either pulsed or continuous wave. In vivo corneal endothelial abnormalities were observed by specular microscopy and confirmed through histologic techniques after a 16- to 48-hour postexposure period. Pulsed microwaves with an average power density of 10 mW/cm2 (equivalent to a specific absorption rate (SAR) = 2.6 W/kg) produced these effects, while levels of 20-30 mW/cm2 (equivalent to a SAR = 5.3 to 7.8 W/kg) with continuous wave irradiation were required to produce similar changes.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 6
    ISSN: 0197-8462
    Schlagwort(e): microwaves ; glaucoma drugs ; primates ; corneal endothelium ; iris ; Life and Medical Sciences ; Occupational Health and Environmental Toxicology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Physik
    Notizen: Previous studies in our laboratory have established that pulsed microwaves at 2.45 GHz and 10 mW/cm2 are associated with production of corneal endothelial lesions and with disruption of the blood-aqueous barrier in the non-human primate eye. In the study reported here we examined ocular damage in monkeys (M. mulatta and M. fascicularis) following topical treatment with one of two ophthalmic drugs (timolol maleate and pilocarpine) that preceded exposure to pulsed microwaves. Anesthetized monkeys were sham exposed or exposed to pulsed, 2.45 GHz microwaves (10 μs, 100 pps) at average power densities of 0.2, 1, 5, 10, or 15 mW/cm2 4 h a day for 3 consecutive days (respective SARs were 0.052, 0.26, 1.3, 2.6, and 3.9 W/kg). Immediately before microwave exposure, one or both eyes were treated topically with one drop of 0.5% timolol maleate or of 2% pilocarpine. Following administration of a drug, we observed a significant reduction in the power-density threshold (from 10 to 1 mW/cm2) for induction of corneal endothelial lesions and for increased vascular permeability of the iris. Diagnostic procedures (in vivo specular microscopy and fluorescein iris angiography) were performed following each exposure protocol. In addition, increased vascular permeability was confirmed with horseradish peroxidase tracer techniques. Although we did not measure intraocular temperatures in experimental animals, the results suggest that a mechanism other than significant heating of the eye is involved. Our data indicate that pulsed microwaves at an average SAR of 0.26 W/kg, if administered after pretreatment with ophthalmic drugs, can produce significant ocular effects in the anesthetized primate. 1992 Wiley-Liss, Inc.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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