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  • 1
    Electronic Resource
    Electronic Resource
    Studies on the biology of the periodontium of marmosets (1972)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of periodontal research 7 (1972), S. 0 
    Details
    ISSN: 1600-0765
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Medicine
    Notes: Four adult cotton top marmosets fed a purified high cholesterol-high fat diet developed a malabsorption induced osteomalacia which involved the periodontal bone. The alveolar bone changes were denoted histologically by a narrowing and disruption of the cortical and cribriform plates and by the presence of broad bands of osteoid around the remaining compact and spongy bone elements. Radiographically, the changes were represented by a partial to complete loss of the lamina dura and by a greatly increased patch radiolucency of the mandible and maxilla.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1600-0765.1972.tb01111.x
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  • 2
    Electronic Resource
    Electronic Resource
    Non-empirical interpretation of nitrogen 14 nuclear quadrupole coupling constants (1971)
    Springer
    Theoretical chemistry accounts 22 (1971), S. 111-129 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Résumé Les constantes de couplage quadrupolaire nucléaire de 14N ont été calculées pour une série de composés azotés à partir de fonctions d'onde ab initio SCF-LCAO-MO (Hartree-Fock) construites sur une base de fonctions atomiques gaussiennes. Les diverses contributions nucléaires et électroniques (provenant des orbitales moléculaires, des atomes, des fonctions atomique de base) au gradient de champ total ont été analysées et reliées aux caractéristiques structurales des molécules considérées. L'effet de la nature de la base de fonctions atomiques sur la précision des gradients de champs calculés a aussi été étudié.
    Abstract: Zusammenfassung Die 14N-Kernquadrupol-Kopplungskonstanten sind für eine Reihe von N-haltigen Verbindungen aus ab initio-Wellenfunktionen, die auf Gauß-Orbitalen basieren, berechnet worden. Die einzelnen Kern- und Elektronenbeiträge zum Feldgradienten wurden untersucht und diskutiert, desgleichen der Einfluß des Typus der Basis auf die Genauigkeit der Resultate.
    Notes: Abstract The 14N nuclear quadrupolar coupling constants have been calculated for a series of nitrogen containing molecules from ab initio SCF-LCAO-MO wavefunctions built on basis sets of Gaussian type atomic functions. The various nuclear and electronic (from MO's, atoms, basis functions) contributions to the total field gradient have been analyzed and their relation to molecular and electronic structure is discussed. The effect of the nature of the basis set on the accuracy of the computed field gradients has also been studied.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00537620
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  • 3
    Electronic Resource
    Electronic Resource
    Formaldéhyde: calcul de l'énergie dans l'état fondamental par une méthode de perturbation (1970)
    Springer
    Theoretical chemistry accounts 18 (1970), S. 193-207 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Résumé L'énergie électronique du formaldéhyde a été calculée ab initio dans une base minimale d'orbitales atomiques de Slater par la méthode de perturbation au deuxième ordre. On a utilisé des orbitales moléculaires S.C.F. symétriques et localisées et des orbitales moléculaires de liaison non S.C.F. La valeur finale de l'énergie varie assez peu avec le point de départ. L'emploi d'orbitales localisées permet d'interpréter les différentes contributions et de sélectionner les plus grandes.
    Abstract: Zusammenfassung Eine ab-initio-Rechnung der Elektronenenergie des Formaldehyd wurde mit einer Störungsrechnung zweiter Ordnung durchgeführt, dabei wurde mit einer minimalen STO-Basis begonnen. Es wurden lokalisierte SCF-Symmetrieorbitale und nicht bindende nicht SCF-Orbitale benutzt. Die Gesamtenergie hÄngt nicht sehr stark von den Ausgangs-MO's ab. Lokalisierte Orbitale ermöglichen es, die grö\ten EnergiebeitrÄge der zweiten Ordnung zu erhalten und die verschiedenen Terme zu analysieren.
    Notes: Abstract An ab initio calculation of the formaldehyde electronic energy is carried out by a second-order perturbation method, starting with a minimum basis set of Slater type atomic orbitals. Symmetry-adapted and localized S.C.F. molecular orbitals and non-S.C.F. bond orbitals are used. The total energy does not depend very much on the starting molecular orbitals. Localized orbitals lead to find out the largest contributions to the second-order energy and to interpret the various terms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527334
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  • 4
    Electronic Resource
    Electronic Resource
    The electronic structure of N-methyl-3pyridone and its representation (1970)
    Springer
    Theoretical chemistry accounts 16 (1970), S. 316-318 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Quasi-localized MO's have been constructed for the π electron system of the three pyridone isomers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00529433
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  • 5
    Electronic Resource
    Electronic Resource
    Orbitales moléculaires S.C.F. localisées. Etude de barrières d'inversion (1970)
    Springer
    Theoretical chemistry accounts 18 (1970), S. 143-155 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Résumé Les barrières d'inversion de l'azote dans l'aziridine, l'oxaziridine et la méthylène imine et la barrière d'inversion du carbanion dans l'anion vinyle ont été étudiées à l'aide d'orbitales moléculaires S.C.F. localisées. La variation des interactions entre orbitales localisées (liaisons, couches internes, doublets libres) lors de l'inversion permet de distinguer un effet « primaire » limité au site NH (ou CH⊖), et un effet « secondaire » provenant du reste de la molécule. Les deux facteurs interviennent dans la détermination de la barrière d'inversion; toutes les interactions deux à deux sont significatives. L'origine énergétique des barrières ne peut être localisée en un site donné (par ex. NH) mais est délocalisée sur toute la molécule.
    Abstract: Zusammenfassung Die Inversionsbarriere des Stickstoffs in Aziridin, Oxaziridin und Methylenimin sowie des Carbanions im Vinylanion wurde mit Hilfe lokalisierter SCF-MO's untersucht. Die Änderungen der Wechselwirkungen zwischen lokalisierten Orbitalen (Bindungen, inneren Schalen, einsamen Elektronenpaaren) im Verlauf der Inversion werden analysiert; dabei wird zwischen einem „primären” Effekt auf der Seite der NH- (oder CH⊖)-Gruppe und einem „sekundären“ Effekt auf seiten des Molekülrests unterschieden. Beide Faktoren spielen eine Rolle für die Höhe der Barriere. Alle paarweisen Wechselwirkungen sind signifikant. Der Energiebeitrag zur Barriere kann nicht auf einen bestimmten Molekülteil (z.B. NH) beschränkt werden, sondern ist auf das ganze Molekül verteilt.
    Notes: Abstract The nitrogen inversion barriers in aziridine, oxaziridine and methylenimine and the carbanion inversion barrier in the vinyl anion have been studied in terms of localized SCF molecular orbitals. The changes in the interactions between localized orbitals (bonds, inner shells, lone pairs) as inversion proceeds are analyzed by distinguishing a “primary” effect limited to the NH (or CH⊖) site, and a “secondary” effect arising from the remainder of the molecule. Both factors play a role in the determination of the barrier height. All pairwise interactions are significant. The energetical origin of the barriers cannot be localized at a given molecular site (e.g. NH) but is delocalized over the whole molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00529133
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  • 6
    Electronic Resource
    Electronic Resource
    Molecular MC-SCF calculations (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 297-313 
    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: A practical method for finding multi-configurational SCF wave functions is proposed. The basic equation is equivalent to the Brillouin theorem; comparison with the usual SCF equations obtained through effective hamiltonians gives an interpretation of the offdiagonal Lagrange multipliers. Numerical applications to Formaldehyde in a minimum Slater-type orbital basis with four different variational wave functions are reported. The molecular orbitals found in these calculations are localized on the chemical bonds. The largest contributions to the energy are obtained from π-π and dispersion-type σ-π correlation.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040307
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