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  • Computational Chemistry and Molecular Modeling  (21)
  • Theoretical, Physical and Computational Chemistry  (2)
  • CGS16949 A  (1)
  • 1
    Digitale Medien
    Digitale Medien
    Effects of aromatase inhibitors on reproduction in male three-spined sticklebacks, Gasterosteus aculeatus, exposed to long and short photoperiods (1997)
    Springer
    Fish physiology and biochemistry 16 (1997), S. 419-423 
    Details
    ISSN: 1573-5168
    Schlagwort(e): stickleback ; testes ; kidney ; secondary sexual characters ; maturation ; aromatization ; aromatase inhibitors ; 1,4,6-androstatriene-3,17-dione ; CGS16949 A ; 4-(5,6,7,8-tetrahydrimidazo[1,5-a]-pyridin-5-yl) benzonitrilemonohydrochloride ; photoperiod
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract Three-spined stickleback Gasterosteus aculeatus, males were implanted with Silastic capsules filled with different aromatase inhibitors; 1,4,6-androstatriene-3,17-dione or the non-steroidal CGS16949 A, 4-(5,6,7,8-tetrahydrimidazol [1,5-a]pyridin-5-yl) benzonitrile monohydrochloride or empty capsules. The fish were then exposed to long or short photoperiod. Under the long photoperiod most fish in all treatments displayed a hypertrophied kidney (a secondary sexual character in sticklebacks) and completed, quiescent spermatogenesis, similar as in the natural spawning period. Under the short photoperiod the controls had unstimulated kidneys and an active spermatogenesis, whereas the males implanted with both aromatase inhibitors had stimulated kidneys, though not to the extent as in the long photoperiod, and completed, quiescent spermatogenesis. These findings suggest that aromatization is of importance for the inhibitory effects of short photoperiod on reproduction in the stickleback.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1023/A:1007776517447
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  • 2
    Digitale Medien
    Digitale Medien
    A BSSE-free SCF algorithm for intermolecular interactions. III. Generalization for three-body systems and for using bond functions (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 1049-1055 
    Details
    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: The simple BSSE-free SCF method (CHA/F) introduced in the previous parts of this series is extended to the case of three subsystems, which may be either three weakly interacting molecules or a bimolecular system described by using bond functions. The CHA/F formalism is formulated in a more transparent manner, indicating also a straightforward way for generalization to the case of an arbitrary number of subsystems. The illustrative calculations show the viability of using the CHA/F scheme for three-component systems. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 3
    Digitale Medien
    Digitale Medien
    Simple proof of the pairing theoremThis article is dedicated to the memory of Professor Jean-Louis Calais. (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 31-33 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A very simple constructive proof of Löwdin's pairing theorem is presented. © 1997 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
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  • 4
    Digitale Medien
    Digitale Medien
    Use of energy partitioning for predicting primary mass spectrometric fragmentation steps: A preliminary account (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 599-605 
    Details
    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: Energy partitioning (decomposition of the total energy into one- and two-center contributions) performed at the MNDO level of theory has been applied to interpret the first steps of mass spectrometric fragmentation processes. In all cases considered until now, the changes of bond contributions during a vertical ionization process could be used to predict the main primary bond cleavages observed in the mass spectra of organic molecules. © 1993 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560480854
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  • 5
    Digitale Medien
    Digitale Medien
    The chemical Hamiltonian approach for treating the BSSE problem of intermolecular interactions (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 70 (1998), S. 41-63 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The two alternative treatments of the BSSE problem of intermolecular interactions - the a posteriori counterpoise (CP) correction scheme of Boys and Bernardi (BB) and the a priori exclusion of the basic-set superposition error (BSSE) by using the “chemical Hamiltonian approach” (CHA) - are discussed. Alternative interpretations of the BB scheme are compared and some problems and paradoxes are described which can consistently be resolved by introducing a hierarchical scheme of N-body CP corrections. In CHA, one identifies those terms of the Hamiltonian (or Fockian) which cause the BSSE - the same terms cause the energy lowering in the “ghost orbitals” calculations; by omitting these terms from the Hamiltonian (Fockian), one can calculate BSSE-free wave functions, by use of which the BSSE-free values of the energy and of other physical quantities can be obtained in a conventional manner. CHA was successfully applied at the SCF and DFT levels of theory, including systems containing three or more interacting subsystems or even infinite periodic chains. The pivot full CI calculations performed for small model systems showed the applicability of the approach for treating electron correlation as well. Most recently, a CHA version of the MP2 theory and a second-order BSSE-free intermolecular PT have also been tested; they are also applicable for complexes of larger size. It was observed, at any level of theory, that the results given by the a posteriori BB and a priori CHA schemes converge to each other much faster than BSSE disappears from the uncorrected results.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 41-63, 1998
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 6
    Digitale Medien
    Digitale Medien
    A BSSE-free SCF algorithm for intermolecular interactions. II. Sample calculations on hydrogen-bonded complexesPresented in part at the VIIth International Congress on Quantum Chemistry, Menton, France, July 1991. (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 801-811 
    Details
    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: The usefulness and reliability of the recent BSSE-free SCF algorithm based on the “chemical Hamiltonian approach” (CHA/F) is demonstrated by calculating potential curves for several hydrogen-bonded complexes with 4-31G, 6-31G, and 6-31G** basis sets. It is concluded that the CHA/F scheme gives results that are numerically close to those of the Boys-Bernardi a posteriori correction scheme but are free from the “overcompensation” characteristic of the latter at smaller distances and given basis sets. © 1992 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560430607
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  • 7
    Digitale Medien
    Digitale Medien
    On the additivity and interference of interactions (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 773-779 
    Details
    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: There is a very simple criterion showing whether two (or more) Hamiltonians describe strictly additive effects. Based on this criterion, an attempt is made to develop techniques that would permit treatment of different not strictly additive interactions by separating out their components, which can be considered strictly additive, and describing the nonadditive (interference) effects as some perturbation. As a first result, a promising scheme has been developed for estimating matrix eigenvalues by an ∼ N2 procedure. © 1992 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560440868
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  • 8
    Digitale Medien
    Digitale Medien
    A comparison of different DODS methods when the number of electrons increases (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 961-966 
    Details
    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: We have performed RHF, UHF, UHF with subsequent spin projection, and EHF calculations for the π-electrons of some polyene chains of different lengths in order to investigate the relations among these methods when the number of electrons increases. Special attention is paid to the importance of spin projection for different energetic quantities.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100606
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  • 9
    Digitale Medien
    Digitale Medien
    Improved intermolecular SCF theory and the BSSE problem (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 225-240 
    Details
    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: Analytical and numerical studies are performed concerning the exclusion of the basis set superposition error (BSSE) from the SCF calculations of intermolecular interactions. Based on these studies a new procedure is proposed, which consists of the following steps: (1) determine the orbitals by the SCF scheme based on the recent “chemical Hamiltonian approach” (CHA-SCF method), i.e., excluding the delocalization effects caused by BSSE, and then (2) calculate the usual energy expectation value. (This gives results superior to those obtained by the previous nonsymmetric CHA energy formula.) The actual numerical calculations performed for different simple systems (He2, water dimer) by using various basis sets indicate that the CHA/CE (CHA with “conventional energy” formula) potential curves are well-balanced and are close to those obtained by the Boys-Bernardi (BB) method and usually (but not necessarily) go slightly beyond the latter. So our method gives results better than (or close to) those given by the BB method by performing only a single ∼N4 calculation at each geometrical arrangement of the system.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560360307
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  • 10
    Digitale Medien
    Digitale Medien
    Spin projected extended Hartree-Fock equations (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 583-608 
    Details
    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: The (spin projected) extended Hartree-Fock equations are derived and discussed in the general (“many λi”) case. The derivation is based on the corresponding generalized Brillouin theorem, substituting in its expression the spin projected DODS Slater determinant as a linear combination of determinants. The expressions obtained for the elements of the different matrices εcd (c = a or b, and d = a or b) occurring in the equations are analyzed. The transformation of the equations into the form of a pseudoeigenvalue problem and the LCAO form of the equations are given, too. Finally the relation to the Goddard's GF equations is discussed in detail.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560070313
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