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  • Wiley-Blackwell  (40)
  • American Geophysical Union  (30)
  • Springer Nature  (21)
  • 1990-1994  (39)
  • 1980-1984  (52)
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Year
  • 1
    Electronic Resource
    Electronic Resource
    Effective handling of a large configuration state function expansion for an MCSCF state and improved efficiency for two-electron integral transformations in MCSCF (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 789-809 
    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: Effective solutions for two difficulties which may be present in MCSCF calculation are discussed: (i) We show how the large configuration state function state expansion case may be handled simply and effectively without the introduction of extraneous projection operators or Lagrange multipliers; (ii) we present a simplified two-electron integral transformation procedure which significantly reduces the operation count (and hence computational efficiency is increased) for second order and particularly for third order MCSCF procedures. The procedures we introduce use some freedom available in the orthogonal complement Cl space and the virtual orbital space to simplify MCSCF calculations.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230304
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  • 2
    Electronic Resource
    Electronic Resource
    Multiconfigurational Hartree-Fock response functions (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 959-971 
    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 linear, quadratic, and cubic response of a multiconfigurational Hartree-Fock state to a time independent one-electron perturbation has been derived. A comparison between the exact response functions as obtained from Rayleigh-Schrödinger perturbation theory and the multiconfigurational Hartree-Fock response functions allows a identification of matrix elements of the perturbation operator between the ground and excited states and between excited states. We discuss some ambiguities which result from such an identification.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230319
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  • 3
    Electronic Resource
    Electronic Resource
    Second- and higher-order convergence in linear and nonlinear multiconfigurational Hartree-Fock theory (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 24 (1983), S. 25-60 
    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: We discuss how the local convergence of Newton-Raphson and fixed Hessian MCSCF iterative models may be rationalized in terms of a total order of convergence in an error vector and a corresponding error term. We demonstrate that a sequence of N Newton-Raphson iterations has a total order of convergence of 2N and that a sequence of N fixed Hessian iterations has a total order of convergence of N + 1. We derive the error terms of a Newton-Raphson and a fixed Hessian sequence of iterations. We discuss the implementation of the fixed Hessian and the Newton-Raphson approaches both when linear and nonlinear transformations of the variables are carried out. Sample calculations show that insight into the structure of the local convergence of Newton-Raphson and fixed Hessian models can be based on an order of convergence and an error term analysis.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560240104
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  • 4
    Electronic Resource
    Electronic Resource
    13-C-Chemical Shift/Charge Correlations in Unsaturated Systems as Obtained by Semiempirical MO-Methods: A Reinvestigation (1980)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 63 (1980), S. 2202-2211 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Spiesecke & Schneider relationship between charge and 13C-chemical shifts has been widely used in recent years. In the present work a set of 20 organic compounds with a total of 50 different chemical shifts has been investigated with respect to the applicability of this relation. Attempted correlation between 13C-shifts and charges indicated that the proportionality constant highly depends on the MO-method used. In order to circumvent these problems paramagnetic shifts were computed using standard techniques. The effect of including a diamagnetic shift correction is discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19800630810
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  • 5
    Electronic Resource
    Electronic Resource
    Thermal Isomerization of 7,8-Diazabicyclo[4.2.2]deca-2,4,7,9-tetraene N-oxide to Benzaldehyde OximeRearrangement of 1,2-diazene N-oxides. IV. Part III: H. Olsen and C. L. Pedersen, Acta Chem. Scand., Ser. B, in press (1982)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 65 (1982), S. 1921-1926 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Thermal transformation of 7,8-diazabicyclo[4.2.2]deca-2,4,7,9-tetraene N-oxide (3) was observed, (Z)-benzaldehyde oxime being the major product, with (E)-benzaldehyde oxime as a minor product. N-Oxide 3 was labeled with deuterium α to the oxidized N-atom. The location of the deuterium label in the thermolysis products fitted one of two reasonable mechanisms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19820650625
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  • 6
    Electronic Resource
    Electronic Resource
    Crystal and Molecular Structure of (±)-8,8-Dimethyl-6,7-diazabicyclo[3.3.0]octa-1,6-diene 7-oxide (1980)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 63 (1980), S. 1304-1307 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The exclusive product of thermal rearrangement of (±)-7-isopropylidene-2,3-diazabicyclo[2.2.1]hept-2-ene N-oxide (2) has been identified as the title compound (1). The compound crystallizes in the orthorhombic space group Pbca (No. 61), with a= 8.953 (2), b= 12.740 (2), c=14.446 (3) Å; Z= 8; px=1.227 g cm-3. The details of the molecular structure are not unusual, except for a long C-N distance (C(8)-N(7), 1.560 (4) Å). No significant short intermolecular contacts are observed in the crystal.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19800630522
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  • 7
    Electronic Resource
    Electronic Resource
    Cyclopentadienylidene, XVI. Kondensationsreaktionen von Cyclohepta[c]pyrrol-6(2H)-on mit substituierten Cyclopentadienen zu neuen Pentadecaazafulvalenen (1982)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 115 (1982), S. 3756-3765 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Cyclopentadienylidenes, XVI. Condensation Reactions of Cyclohepta[c]pyrrol-6(2H)-one with Substituted Cyclopentadienes to Novel PentadecaazafulvalenesCondensation of the cyclopentadienes 5, 12, and 14, activated by electron-attracting substituents, with cyclohepta[c]pyrrol-6(2H)-one 6 by heating in acetic anhydride yields deeply coloured, potentially dipolar 6π-10π-systems, the cyclopentadienylidene-cyclohepta[c]pyrroles 7, 13, and 15. Their constitutions are determined by 1H NMR; typical spectroscopic data, especially characteristics of the electronic spectra, are discussed.
    Notes: Die durch elektronenziehende Substituenten aktivierten Cyclopentadiene 5, 12 und 14 lassen sich mit Cyclohepta[c]pyrrol-6(2H)-on 6 durch Erhitzen in Acetanhydrid zu den tieffarbigen, potentiell dipolaren 6π-10π-Systemen, den Cyclopentadienyliden-cyclohepta[c]pyrrolen 7, 13 und 15 kondensieren. Deren Konstitution wird durch 1H-NMR-Untersuchungen bestimmt, typische spektroskopische Daten, besonders das charakteristische Absorptionsverhalten in Elektronenspektren, werden diskutiert.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19821151208
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  • 8
    Electronic Resource
    Electronic Resource
    Development of pure culture biofilms of P. putida on solid supports (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 37 (1991), S. 512-518 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Pseudomonas putida biofilms were developed on and biofilm accumulation rate data were obtained for the following two classes of support materials: charged surfaces and noncharged hydrophobic and hydrophilic surfaces. The effects of surface roughness and porosity on the rate of microbial attachment were also examined.Materials bearing a net positive or negative surface charge supported the greatest biofilm accumulation and the highest biofilm accumulation rate. Uncharged hydrophobic materials achieved the next greatest biofilm accumulation, averaging approximately 50% of the total biomass which was accumulated on the charged surface materials after 16 days. Uncharged hydrophilic materials supported very little biofilm development. In general, biofilm accumulation increased with decreased surface roughness. The effect of pore size on biofilm accumulation was not conclusive.The biofilm accumulation kinetics showed an exponential accumulation rate for the charged surfaces and an approximately linear accumulation rate for the hydrophobic materials. This difference in accumulation kinetics is consistent with proposed differences in the physicochemical mechanism governing attachment to these two types of surface materials.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260370604
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  • 9
    Electronic Resource
    Electronic Resource
    Process safety and quality management: How they fit together (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Process Safety Progress 13 (1994), S. 59-60 
    Details
    ISSN: 1066-8527
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prs.680130204
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  • 10
    Electronic Resource
    Electronic Resource
    Blood compatibility of PEO grafted polyurethane and HEMA/styrene block copolymer surfaces (1990)
    Hoboken, NJ : Wiley-Blackwell
    Journal of Biomedical Materials Research 24 (1990), S. 1151-1171 
    Details
    ISSN: 0021-9304
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine , Technology
    Notes: HEMA/styrene (HEMA/STY) block copolymers and poly(ethylene oxide) 4,000 M.W. (PEO4K) grafted Biomer (B-PEO4K) surfaces have been synthesized, characterized, and evaluated as blood-contacting materials. These surfaces have demonstrated improved blood compatibility, compared to Biomer, in in vitro and ex vivo experiments. Biomer vascular grafts (6 mm I.D. 7 cm in length) were fabricated by a dip coating process. The luminal surface was modified either with PEO grafting, HEMA/STY coating, or Biomer coating (control). These surface-modified grafts were implanted in the abdominal aortas of dogs and evaluated for graft patency and protein adsorption.Surface protein layer thickness was measured by transmission electron microscopy (TEM). B-PEO4K and Biomer showed thick multilayers of adsorbed proteins (1000-2000 Å) after 3 weeks to 1 month implantation. In contrast, HEMA/STY only showed a monolayer protein thickness (〈200 Å), even after 3 months.Visualization of adsorbed plasma proteins (albumin, IgG, and fibrinogen) was performed with scanning electron microscopy (SEM)/TEM using an immunogold double antibody technique. The pattern of protein distribution showed high concentrations of fibrinogen and IgG, and less albumin adsorbed onto Biomer and B-PEO4K. In contrast, HEMA/STY showed a patchy protein distribution pattern with high concentrations of albumin and IgG, and relatively less fibrinogen.Adsorbed monolayer patterns showed improved compatibility over multilayered proteins. The Biomer and B-PEO4K grafts occluded within 1 month, while HEMA/STY grafts were patent for over 3 months. The thin and stable adsorbed protein layer on HEMA/STY surfaces may be associated with the microdomain structures of the surface, and will play an important role in long-term in vivo blood compatibility. This manuscript will evaluate the long-term in vivo performance of these polymers, analyze the extent of protein adsorption onto the surfaces, and correlate protein layer thickness to the thrombogenicity of the polymer surfaces.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jbm.820240903
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