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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio molecular fragment calculations with pseudopotentials: Hydrocarbon calculations of double-zeta quality (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 567-578 
    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: Pseudopotential theory is introduced into the ab initio FSGO molecular fragment method. A theoretical background for the pseudopotential fragment description and a method for large molecule formation is presented. Core-valence electron separation is achieved at both levels of the calculations with the resulting simplification of the molecular calculations. Using pseudopotentials of double-zeta quality a detailed description of pseudopotential molecular fragments CH4 (tetrahedral) and CH3 (planar) is presented. Applications of the pseudo-FSGO molecular fragment method to hydrocaroons are discussed. The results are compared to those of the original FSGO method and experiment.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560150603
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio molecular fragment calculations with pseudopotentials (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 57-64 
    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: Pseudopotential theory is introduced into the ab initio FSGO molecular fragment method. Pseudopotential molecular fragments using pseudopotentials of double-zeta quality are characterized, and a method of their assembly into larger molecules is presented. Core-valence electron separation is achieved at both levels of the molecular calculations. Heteroatom incorporation into the method is also considered. Applications of the pseudo-FSGO molecular fragment method to hydrocarbons and simple molecular systems containing heteroatoms are discussed. Results are compared to those of the original FSGO method and experiment.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160109
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio molecular calculations with pseudopotentials: Calculations of double-zeta quality on ethylene, acetylene, and water (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 415-420 
    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 with pseudopotentials of double-zeta quality have been performed on ethylene, acetylene, and water molecules. A description of the carbon-carbon double and triple bonds is presented in the framework of the pseudo-FSGO method. A possible model of the oxygen lone pairs has been established and its functioning has been proved by calculations on the water molecule.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220216
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio molecular fragment calculations with pseudopotentials. Some fragments containing nitrogen and oxygen (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 501-503 
    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: Parameters for the OH (sp2) and NH3 (planar, sp2) pseudopotential-FSGO molecular fragments have been established in this paper. Calculations for the molecules of formic acid, formaldehyde, and formamide show good agreement with experiment.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190403
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio molecular fragment calculations with pseudopotentials: Model peptide studies (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 24 (1983), S. 767-771 
    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: The energetics of rotation about the N—C′(ω); N—Cα(ϕ), and Cα—C′(φ) bonds of the peptide unit have been investigated in the pseudo-FSGO fragment scheme on model compounds formamide and N-methylacetamide. The results indicated that the position of the minimum in ω is in the near vicinity of 0°, i.e., the planar arrangement of the peptide unit. The minimum in ϕ (C′—N—Cα—H) has been found to be 180° and in ψ(H—Cα—C′—N) to be 60°, in good agreement with PCILO and Gaussian-70 results.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560240617
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  • 6
    Electronic Resource
    Electronic Resource
    Ab initio molecular calculations with pseudopotentials: Higher quality calculations on Li2, LiH, and BeH2 (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 421-427 
    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: New psudopotentials of higher quality have been used in ab initio molecular calculations. Simple molecular systems like Li2, LiH, and BeH2 have been investigated with varying basis sets. Energy, geometrical parameters, and dipole moments have been determined. The convergence properties of the various quantities have been investigated. They show characteristic behavior, e.g., stationary value for the energy where such behavior may be expected.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220217
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  • 7
    Electronic Resource
    Electronic Resource
    Synergism between β2-adrenoceptor agonists and subtype-selective α1A-adrenoceptor antagonists in the tocolytic effect on pregnant rat uterus in vitro (2003)
    Oxford, UK : Blackwell Science Pty
    Clinical and experimental pharmacology and physiology 30 (2003), S. 0 
    Details
    ISSN: 1440-1681
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Medicine
    Notes: 1. Despite great efforts in recent decades, premature birth is still a leading cause of perinatal morbidity and mortality. β2-Adrenoceptor agonists are frequently used as tocolytics, although their use is rather controversial. Previous animal studies have revealed that blockade of α1A-adrenoceptors results in relaxation of the pregnant rat myometrium.2. The aim of the present study was to investigate the uterus relaxant effect of the β2-adrenoceptor agonists (terbutaline, ritodrin) applied together with the subtype-selective α1A-adrenoceptor antagonists (WB 4101, 5-methylurapidil) in an in vitro rat model. The main objective of the experiments was to clarify whether there was an additive or a potentiating synergism between the two drug classes.3. Myometrial rings were taken from female, 22-day pregnant (end-term) Sprague-Dawley rats. Electrical field stimulation (EFS) was used to elicit rhythmical contractions. Non-cumulative concentration–response curves were constructed to the β2-adrenoceptor agonists and the α1A-adrenoceptor antagonists alone and to β2-adrenoceptor agonists co-administered with the α1A-adrenoceptor antagonists.4. Both groups of drugs inhibited EFS-induced contractions in a dose-dependent way. Administering the β2-adrenoceptor agonists in combination with the α1A-adrenoceptor antagonists resulted in a significant decrease in the EC50 and an increase in the maximal contraction inhibiting effect.5. The potentiating synergism that has been revealed between β2-adrenoceptor agonists and α1A-adrenoceptor antagonists in the uterus relaxant effect may be of great clinical importance because it could improve the efficacy of therapy of preterm delivery.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1046/j.1440-1681.2003.03811.x
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  • 8
    Electronic Resource
    Electronic Resource
    Peripheral Blood Lymphocytes Display Reduced K^+ Channel Activity in Aged Humans
    Amsterdam : Elsevier
    Biochemical and Biophysical Research Communications 199 (1994), S. 519-524 
    Details
    ISSN: 0006-291X
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology , Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1006/bbrc.1994.1259
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  • 9
    Electronic Resource
    Electronic Resource
    Bretylium Differentiates between Distinct Signal Transducing Pathways in Human Lymphocytes
    Amsterdam : Elsevier
    Biochemical and Biophysical Research Communications 190 (1993), S. 654-659 
    Details
    ISSN: 0006-291X
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology , Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1006/bbrc.1993.1098
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  • 10
    Electronic Resource
    Electronic Resource
    Solution of the Thomas-Fermi-Dirac Equation (1951)
    [s.l.] : Nature Publishing Group
    Nature 168 (1951), S. 122-122 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] From the minimum-principle of the total energy of the neutral statistical atom, the following boundary conditions are obtained: 4(0) = 1, K*o) = | xB, x0i〉'(x0) - \,(x0) = 0. (3) It can be seen easily that the solutions obtained by these boundary conditions differ only at the outer parts ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/168122a0
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