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  • Atomic, Molecular and Optical Physics  (16)
  • Wiley-Blackwell  (16)
  • MDPI Publishing
  • Oxford University Press
  • 1
    Electronic Resource
    Electronic Resource
    Electron correlation effects in the Rydberg-like 33D and 31D states of helium-like ions (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 1-14 
    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 small and subtle effects of electron correlation in the Rydberg-like 31D and 33D states of the helium-like ions are studied using very accurate explicitly correlated wave functions. In particular, the effects of electron correlation on one-electron densities, probability distributions for the interelectronic distance, and their moments are examined with the help of density and Coulomb holes. Statistical electron correlation is examined with radial and angular correlation coefficients. The different methods of analysis provide complementary insight. © 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480102
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio and molecular dynamics study of dibenzotricyclic calcium antagonists: A rigid model approach (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 17-31 
    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 new class of calcium antagonists (dibenzotricyclic compounds) is studied by means of reaction field ab initio calculations and molecular dynamics simulations. The central ring of these tricyclic molecules is found to be more important to the calcium antagonistic potency than the two phenyl rings. The central ring with antagonistic potency shows hydrophobic character, thus the interaction between the drug and the binding sites is assumed to be dominated by hydrophobic interactions. Variation of the flexure angle, the angle between the two phenyl rings, does not change the hydrophobic property of the central ring significantly, therefore it is not expected to affect the interaction between the drug and binding site directly. The effect of the flexure angle on calcium antagonistic potency, the relation between drug affinity of these tricyclic molecules and their ionization energies, and the interaction of calcium ions with the central ring are discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520704
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  • 3
    Electronic Resource
    Electronic Resource
    A study of the silagermylyne (SiGeH2) molecule: A new monobridged structure (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 593-604 
    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: Ab initio molecular orbital theory has been used to study the various structures of the SiGeH2 system. Utilizing the DZP basis set in conjunction with five correlated methods, the most intricate being coupled-cluster theory including single, double, and perturbative triple excitations [CCSD(T)], a study of the potential energy surface of the SiGeH2 system was conducted. Equilibrium geometries, harmonic vibrational frequencies, dipole moments, and infrared intensities of the nonplanar dibridged structure, asymmetrical monobridged structures, vinylidenelike structures, trans structure, and linear structure are presented. As anticipated, the dibridged structure was the global minimum, with the novel cis monobridges and a vinylidenelike structure being low lying minima as well, lying within 10 kcal mol-1 of the dibridged global minimum. The two monobridged isomers are predicted to be the third and fourth most stable minima. © 1995 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560863
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  • 4
    Electronic Resource
    Electronic Resource
    Optimized Gaussian basis sets for use with relativistic effective (core) potentials: Li—Ar (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 789-796 
    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: Balanced atomic basis sets, at the double-zeta level with d functions, have been developed for the elements Li—Ar within the relativistic effective core potential procedure. The number of primitive functions, their orbital exponents, and the number of contractions were chosen for use in both Hartree-Fock and correlated calculations. Spin-orbit splittings have been obtained using the approximate operator corresponding to relativistic effective potentials and are compared with experimental values.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400608
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  • 5
    Electronic Resource
    Electronic Resource
    Spin-orbit (core) and core potential integrals (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 773-780 
    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: Molecular integral formulas and corresponding computational algorithms are developed for the relativistic spin-orbit and core potential operators that are obtained from atomic relativistic calculations by means of the effective core potential procedure. Much use is made of earlier work on core potential integrals by McMurchie and Davidson. The resulting computer code has been made part of the ARGOS (Argonne, Ohio State) program from the C⋅OLUMBUS suite of programs, which computes the needed integrals over symmetry-adapted combinations of generally contacted Gaussian atomic orbitals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400606
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  • 6
    Electronic Resource
    Electronic Resource
    Statistical electron correlation coefficients for 29 states of the heliumlike ions (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 33-42 
    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: Statistical electron correlation coefficients provide overall measures of the difference between the electron pair density and the product of one-electron densities. Explicitly correlated wave functions are used to compute radial and angular correlation coefficients for 29 low-lying states (n1S, n3S, n1P, n3P, n1D, and n3D with n 〈 7) of the two-electron ions from helium through Ne8+. This data base of 1566 correlation coefficients permits a systematic study of trends with respect to variation of nuclear charge, degree of excitation, angular momentum, and spin multiplicity. © 1993 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480807
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  • 7
    Electronic Resource
    Electronic Resource
    Angular aspects of exchange correlation and the fermi hole (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 439-449 
    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 complete (nonreduced) αα probability density functions evaluated from the Hartree-Fock and simple Hartree product wavefunctions have been used to elucidate the angular features of spin correlation and the Fermi hole in the 23S state of helium and the ground state of beryllium. This approach shows that the local Fermi holes in these two cases are very similar and that the Fermi hole is essentially spherically symmetric when the reference electron is close to the nucleus. As the reference electron is removed to larger radial distances, appreciable polarization of the Fermi hole is observed. The polarization is greater in the direction of the nucleus than away from the nucleus, contrary to the situation in the Coulomb hole of the helium ground state where the polarization is greater away from the nucleus than toward the nucleus. Several other differences between the He 23S Fermi hole and the He 11S Coulomb hole are noted.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270408
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  • 8
    Electronic Resource
    Electronic Resource
    Ab-initio molecular orbital study of the cis/trans conformations of the peptide bond (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 117-127 
    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: Ab-initio molecular orbital (MO) calculations on the model peptide, N-methylacetamide (NMA), protonated N-methylacetamide (p-NMA), and two natural dipeptides, glyclyglycine (Gly-Gly) and alanylalanine (Ala-Ala), are reported. Calculations at the STO-3G. 3-21G. and 4-31 G levels account for the predominance of the trans conformation in globular proteins. By use of p-NMA as a model precursor, the formation of the peptide bond is studied by the methods of molecular quantum mechanics. These calculations lead to the conclusion that the trans conformation should predominate, in agreement with the crystal structural data on globular proteins. In order to reduce the amount of computer time required for what are evidently the first ab-initio MO calculations on natural dipeptides, force-field calculations have been employed to obtain the conformational potential energy maps.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200710
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  • 9
    Electronic Resource
    Electronic Resource
    Exciton interactions in the spectrum of a dinaphthonorbornadiene (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 345-352 
    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 near-ultraviolet spectrum of a dinaphthonorbornadiene is reported and is interpreted using simple exciton theory that treats this molecule as a dimer of naphthalene. It shows examples of weak, intermediate, and strong coupling for the interaction of the three observed bands of naphthalene.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560390312
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  • 10
    Electronic Resource
    Electronic Resource
    Self-consistent field calculations on 2-aminomethyl-3-carboxymethyl pyrrole, a substrate analog of PBG deaminase evidence of intramolecular hydrogen bonding (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 73-80 
    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: Ab-initio self-consistent field calculations are undertaken in order to investigate the possibilities for intramolecular hydrogen bonding in 2-aminomethyl-3-carboxymethyl pyrrole, an analog of porphobilinogen. The structure which features a hydrogen bond between the carboxyl hydrogen and the nitrogen of the aminomethyl substituent shows a decrease in energy of 4 kcal/mol compared to the most stable structure which does not exhibit such bonds.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200706
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