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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical study of the tautomeric equilibrium of 4(1H)-pyridinone in solution (1985)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 107 (1985), S. 7569-7572 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00311a057
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Les conditions d'orthonormation dans la méthode SCF de champ auto-cohérent (1966)
    Springer
    Theoretical chemistry accounts 5 (1966), S. 446-448 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527048
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions (1966)
    Springer
    Theoretical chemistry accounts 6 (1966), S. 54-63 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Für eine Reihe neutraler Atome und ihre positiven und negativen Ionen werden Zahlenwerte für die elektrischen Feldgradienten (q) und die Kernquadrupolkopplungskonstanten (eqQ) berechnet. Für Konfigurationen, die gleichwertige p- und d-Elektronen enthalten, wird für LS-Kopplung und Zentralkraftfeldfunktionen (z. B. Hartree-Fock-Funktionen) die Winkelabhängigkeit der Feldgradientenintegrale in Tabellenform angegeben.
    Abstract: Résumé On présente les valeurs numériques pour les gradients de champ (q) et les constantes de couplage quadrupolaire (eqQ) pour des atomes neutres et leurs ions positives et négatives. On a calculé les valeurs des intégrales qui donnent la dependence angulaire du gradient de champ pour des configurations avec des électrons p et d équivalents, pour le couplage LS et fonctions de champ central (par exemple, fonctions de Hartree-Fock).
    Notes: Abstract Numerical values are presented for the electric field gradients (q) and nuclear quadrupole coupling constants (eqQ) for a series of neutral atoms and their positive and negative ions. The angular dependence of the field gradient integrals is tabulated for configurations involving equivalent p and d electrons, for LS-coupling and central-force-field functions (e.g., Hartree-Fock functions).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528291
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Self-consistent-field theory for positive ions (1966)
    Springer
    Theoretical chemistry accounts 6 (1966), S. 122-130 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Die Untersuchung der Stabilitätseigenschaften von Hartree-Fock-Funktionen führt zu Schlußfolgerungen, die von Interesse sind im Zusammenhang mit Funktionen für positive Ionen. Diese Betrachtungen, in Verbindung mit einem veränderten SCF-Formalismus, machen es möglich, die SCF-Methode umzuformulieren, um sie der Bestimmung von Hartree-Fock-Funktionen für positive Ionen anzupassen.
    Abstract: Résumé L'étude de la stabilité des fonctions de Hartree-Fock mène à des conclusions présentant un intérêt par rapport aux fonctions des ions positifs. Ces considérations, liées à un formalisme SCF modifié, permettent de reformuler la méthode SCF en l'adaptant à la déterminantion des fonctions de Hartree-Fock des ions positifs.
    Notes: Abstract Investigation of the stability characteristics of Hartree-Fock functions leads to conclusions of interest in relation to the functions of positive ions. These considerations, in conjunction with an existing modified SCF formalism, make it possible to reformulate the SCF method in order to adapt it to the determination of Hartree-Fock functions for positive ions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526943
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions (1966)
    Springer
    Theoretical chemistry accounts 6 (1966), S. 278-280 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00000008
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  • 6
    Electronic Resource
    Electronic Resource
    Non-relativistic self-consistent-field theory. I (1964)
    Springer
    Theoretical chemistry accounts 2 (1964), S. 403-405 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Es wird eine Umformulierung des allgemeinen „self-consistent-field“-Formalismus angegeben.
    Abstract: Résumé Le formalisme de la méthode du champ «gauto-cohérent» est reformulé.
    Notes: Abstract A reformulation of the general self-consistent-field formalism is presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526588
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions (1967)
    Springer
    Theoretical chemistry accounts 7 (1967), S. 75-79 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Mittels vorhandener Hartree-Fock-Funktionen werden die magnetischen Hyperfeinstrukturkonstanten für neutrale Atome sowie positive und negative Ionen mit Konfigurationen von äquivalentenp- undd-Elektronen berechnet; der dazu notwendige Formelapparat wird zusammengestellt. Die für die erwähnten Konfigurationen berechneten Werte und ihreJ-Abhängigkeit werden in Tabellenform angegeben.
    Abstract: Résumé On a employé des fonctions de Hartree-Fock pour le calcul des constantes de structure hyperfine magnétique pour quelques atomes neutres et ions positifs et négatifs, qui possèdent des configurations électroniques avec des électronsp oud équivalents. Les formules nécessaires sont présentées. On donne la dépendance deJ de la constante de structure hyperfine.
    Notes: Abstract Available Hartree-Fock functions have been used to evaluate the magnetic hyperfine structure constants for various neutral atoms and positive and negative ions with configurations involving equivalentp- andd-electrons. The necessary formulation is presented; in particular, theJ-dependence of the hyperfine structure constant is tabulated for the mentioned configurations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01151906
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    Theoretical studies of peptidic structures. Environmental effects (1993)
    Springer
    Theoretical chemistry accounts 85 (1993), S. 61-67 
    Details
    ISSN: 1432-2234
    Keywords: Theoretical simulation ; Peptide ; Tertiary structure ; pH solvation ; H-bond ; Salt-bridge
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The peptide Asp-Glu-Arg-Ser has been studied using the software package maPSI, with simulation of the pH conditions and the influence of the solvent. It is concluded, in agreement with the experimental observation, that in solution DERS is distorted from a true β-turn conformation, without H-bond but stabilized by a weak salt-bridge between the side chains of the Glu and Arg residues.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01374577
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    Paper (German National Licenses)
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  • 9
    Electronic Resource
    Electronic Resource
    Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions (1968)
    Springer
    Theoretical chemistry accounts 10 (1968), S. 388-392 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Die Polarisierbarkeit der Atome und der positiven und negativen Ionen von He bis Kr ist nach einem verhältnismäßig einfachen Verfahren mit Hartree-Fock-Funktionen berechnet worden. Die Ergebnisse stimmen recht gut mit schon vorhandenen theoretischen und experimentellen Ergebnissen überein.
    Abstract: Résumé On a calculé les polarisabilités dipolaires pour tous les ions positifs, les atomes neutres et les ions négatifs jusqu'au Krypton en employant des fonctions analytiques de Hartree-Fock. L'accord avec autres résultats théoriques et les valeurs expérimentales est satisfaissant. La simple méthode employée ici offre donc une alternative en comparison avec des méthodes plus élaborées.
    Notes: Abstract The electric dipole polarizabilities have been evaluated from Hartree-Fock functions for the positive ions, neutral atoms, and negative ions from He to Kr. The agreement with previous theoretical results and with experimental values, whenever available, is rather satisfactory. On the basis of this agreement, the simple method used appears to be competitive with more elaborate treatments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528770
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    Paper (German National Licenses)
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  • 10
    Electronic Resource
    Electronic Resource
    Non-relativistic self-consistent-field theory. III (1964)
    Springer
    Theoretical chemistry accounts 2 (1964), S. 411-415 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Es wird ein exakter „seIf-consistent-field“-Formalismus entwickelt, der die Berechnung von Elektronenwechselwirkungsintegralen unnötig macht. Diese Formulierung beansprucht allgemeine Anwendbarkeit und kann, je nach Art der verwendeten Funktionen, entweder zu Hartree-Fock-Funktionen oder zu exakten Lösungen eines nichtrelativistischen Hamiltonoperators führen.
    Abstract: Résumé On a développé un formalisme exact de champ «gauto-cohérent», où il n'y en a pas besoin de calculer les intégrales concernant la répulsion interélectronique. Ce formalisme est complètement général et il peut Être employé pour déterminer bien des fonctions de Hartree-Fock ou les fonctions propres d'un hamiltonien non-relativistique, dépendant des caractéristiques des fonctions employées.
    Notes: Abstract An exact self-consistent-field formalism, which obviates the need of evaluating interelectronic repulsion integrals, is developed. This formulation claims general applicability and can lead either to Hartree-Fock functions or to the exact solutions of a non-relativistic Hamiltonian, depending on the trial functions used.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526590
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    Paper (German National Licenses)
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