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  • Articles  (241)
  • Engineering General  (101)
  • Computational Chemistry and Molecular Modeling  (68)
  • Physical Chemistry  (43)
  • Molecular Cell Biology  (29)
  • Wiley-Blackwell  (241)
  • 1975-1979  (241)
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  • Articles  (241)
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  • Wiley-Blackwell  (241)
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  • 1
    Electronic Resource
    Electronic Resource
    Preparation of nonreactive surfaces for reaction-rate studies (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 8 (1976), S. 23-24 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550080104
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  • 2
    Electronic Resource
    Electronic Resource
    Collisional deactivation of O2(1Σg+) (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 11 (1979), S. 175-185 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Relaxation rates for O2(1Σg+) by nonradiative pathways have been determined using the fast-flow technique. O2(1Σg+) is formed from O2(1Δg) by an energy pooling process. O2(1Δg) is generated by passing purified oxygen through a microwave discharge. Oxygen atoms are removed by distilling mercury vapor through the discharge zone. It has been observed that the wall loss rate for O2(1Σg+) decreases with increasing pressure of oxygen and thus appears to be diffusion controlled. Quenching rate constants for O2, N2, and He have been determined and found to be (1.5 ± 0.1) × 104, (1.0 ± 0.05) × 106 and (1.2 ± 0.1) × 105 l./mol·sec, respectively.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550110209
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  • 3
    Electronic Resource
    Electronic Resource
    Coupled hartree-fock calculation of static and shielding factors for open shell atomic systems (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 1-8 
    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: In this paper a calculation of the static quadrupole polarizabilities and the shielding factors of the atoms and ions of the 2p open shell systems is presented. A fully coupled Hartree-Fock method using the Roothaan formalism is adopted. Calculations have been done for the ground as well as for some valence excited states. An antishielding effect is observed for all the atoms and ions under study.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090102
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  • 4
    Electronic Resource
    Electronic Resource
    Coupled Hartree-Fock calculation of static dipole polarizations of open-shell ions (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 1-9 
    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: In this paper static dipole polarizabilities and shielding factors of 3p open-shell atomic systems from A1 to C1 are presented using coupled Hartree-Fock theory in the Roothaan scheme. The calculation was made for the ground as well as for some valence excited states of the ions. A variational approach was adopted to obtain the polarizability values and the results are compared with the existing data wherever possible. The shielding factor values are in good agreement with the theoretical N/Z ratio.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120102
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  • 5
    Electronic Resource
    Electronic Resource
    Equations-of-motion method: Calculation of the k lowest or highest solutions (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1347-1356 
    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
    Description / Table of Contents: La méthode de relaxation optimale pour la recherche des valeurs propres d'une matrice symétrique, proposée par Shavitt, est adaptée pour résoudre le problème des équations de mouvement. Les matrices Z et Y sont obtenues en une seule diagonalisation; les matrices A et B ne sont pas modifiées par le calcul. La méthode est particulièrement utile quand la base est de grande dimension ou quand elle n'est pas orthogonale, si l'on ne recnerche que les énergies de transition le plus basses.
    Abstract: Die von Shavitt vorgeschlagene Methode mit Optimalrelaxierung für die Bestimmung der Eigenwerte von symmetrischen Matrizen, ist zur Lösung des Bewegungsgleichungsproblems angepasst worden. Die Matrizen Z und Y werden durch eine einzige Diagonalisierung erhalten, wobei die Matrizen A und B unverändert bleiben. Dieses Verfahren ist besonders anwendbar, wenn die Basis hochdimensional oder nicht orthogonal ist, und nur die tiefsten Übergangsenergien gebraucht werden.
    Notes: The method of optimal relaxation to determine the eigenvalues of symmetric matrices, as proposed by Shavitt, has been adapted to solve the equation-of-motion problem. Matrices Z and Y are obtained by one diagonalization, while matrices A and B remain unchanged. This procedure is particularly useful for high-dimensional or nonorthogonal bases, if one needs only the lowest transition energies.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160613
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  • 6
    Electronic Resource
    Electronic Resource
    Rotational invariance of INDO theories including d-orbitals into the basis set (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 705-713 
    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: It is proved that in general the INDO approximation to the full Roothaan theory does not lead to expressions which are invariant under a rotation of local atomic axes. However, when only s- and p-functions are used in the atomic basis set, the equations obtained are invariant due to the special properties of the p-functions. When d-orbitals are included into the basis set, rotational invariance is lost but can be restored if a supplementary approximation is introduced.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110502
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  • 7
    Electronic Resource
    Electronic Resource
    Frequency-dependent polarizability of open-shell atomic systems (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 75-81 
    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 time-dependent variational principle is used to calculate the frequency-dependent dipole polarizabilities of 2p open-shell atomic systems. A general theory is built up to include frequency-dependent perturbations using the Roothaan-Hartree-Fock (HFR) formalism. The excitation energies corresponding to the low-lying excited states of the system are obtained from the poles of the dynamic polarizability values. A fairly accurate knowledge of transition oscillator strengths is also obtained from a knowledge of the polarizability values near the poles. The excitation energies and oscillator strengths are compared with available data.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090109
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  • 8
    Electronic Resource
    Electronic Resource
    Role of entropy in formation of van der Waals complexes (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 257-260 
    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 TΔS0 term has been estimated for various types of van der Waals molecules and its importance for the stability predictions has been demonstrated. With hydrogen-bonded complexes the absolute values of ΔH0 and TΔS0 are comparable at 289°K. With true van der Waals molecules the TΔS0 term even represents a dominant contribution to ΔG0.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160206
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  • 9
    Electronic Resource
    Electronic Resource
    Defective transport of thymidine by cultured cells resistant to 5-bromodeoxyuridine (1977)
    New York, N.Y. : Wiley-Blackwell
    Journal of Supramolecular Structure 6 (1977), S. 363-374 
    Details
    ISSN: 0091-7419
    Keywords: thymidine transport ; nitrobenzylthioinosine ; bromodeoxyuridine resistances ; HeLa cells ; thymidine kinase ; Life Sciences ; Molecular Cell Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Chemistry and Pharmacology , Medicine
    Notes: A line of HeLa cells resistant to 5-bromo-2′-deoxyuridine (BUdR) was established by continuous culture in growth medium containing BUdR; during the selection period, BUdR concentrations, initially 15 μM, were gradually increased to 100 μM. Cells of a clone (HeLa/B5) established from this line were also resistant to 5-fluoro-2′-deoxyuridine (FUdR), but not to the free base, 5-fluorouracil. Although extracts of HeLa/B5 cells exhibited levels of thymidine kinase activity comparable to those of parental cells, rates of uptake of BUdR, FUdR, and thymidine into intact cells were much reduced. The kinetics of uptake of uridine and adenosine, nucleosides which appear to be transported independently of thymidine in HeLa cells, were similar for HeLa/B5 and the parental line (HeLa/0). Relative to thymidine uptake by HeLa/0 cells, that by HeLa/B5 cells was distinctly less sensitive to nitrobenzlthionosine (NBMPR), a specific inhibitor of nucleoside transport in various types of animal cells. Despite this difference in NBMPR sensitivity, both cell lines possessed the same number of high affinity NBMPR binding sites per mg cell protein. The altered kinetics of thymidine uptake and the NBMPR insensitivity of that function in HeLa/B5 cells suggest that resistance to BUdR is due to an altered thymidine transport mechanism.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jss.400060309
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  • 10
    Electronic Resource
    Electronic Resource
    Cellular and metabolic specificity in the interaction of adhesion proteins with collagen and with cells (1979)
    New York, N.Y. : Wiley-Blackwell
    Journal of Supramolecular Structure 11 (1979), S. 69-78 
    Details
    ISSN: 0091-7419
    Keywords: cell adhesion ; adhesion proteins ; fibronectin ; chondronectin ; collagen substrates ; gangliosides ; cell surface ; Life Sciences ; Molecular Cell Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Chemistry and Pharmacology , Medicine
    Notes: Fibronectin mediates the adhesion of fibroblasts to collagen substrates, binding first to the collagen and then to the cells. We report here that the interaction of the cells with the fibronectin-collagen complex is blocked by specific gangliosides, GD1 a and GT1, and that the sugar moieties of these gangliosides contain the inhibitory activity. The gangliosides act by binding to fibronectin, suggesting that they may be the cell surface receptor for fibronectin. Evidence is presented that other adhesion proteins or mechanisms of attachment exist for chondrocytes, epidermal cells, and transformed tumorigenic cells, since adhesion of these cells is not stimulated by fibronectin. Chondrocytes adhere via a serum factor that is more temperature-sensitive and less basic than fibronectin. Unlike that of fibroblasts chondrocyte adhesion is stimulated by low levels of gangliosides. Epidermal cells adhere preferentially to type IV (basement membrane) collagen but at a much slower rate than fibroblasts or chondrocytes. This suggests that these epidermal cells synthesize their own specific adhesion factor. Metastatic cells cultured from the T241 fibrosarcoma adhere rapidly to type IV collagen in the absence of fibronectin and do not synthesize significant amounts of collagen or fibronectin. Their growth, in contrast to that of normal fibroblasts, is unaffected by a specific inhibitor of collagen synthesis. These data indicate the importance of specific collagens and adhesion proteins in the adhesion of certain cells and suggest that a reduction in the synthesis of collagen and of fibronectin is related to some of the abnormalities observed in transformed cells.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jss.400110108
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