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  • Atomic, Molecular and Optical Physics  (10)
  • Wiley-Blackwell  (10)
  • 1980-1984  (10)
  • 1
    Digitale Medien
    Digitale Medien
    Proton NMR studies of the histidine residues and of bound ATP on rabbit muscle pyruvate kinase (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 241-245 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The imidazole C-2 proton NMR signals of six of the 14 histidine residues per subunit of pyruvate kinase (Mr = 237,000) are detected at 250 MHz using 16-bit analog-to-digital conversion, and their pK′ values have been determined. One of these residues [his (3)] is very near the binding site of the divalent cation activator as indicated by a Mg2+-induced decrease in its pK′ in the presence of K+ and P-enolpyruvate, and by the selective paramagnetic effects of the activator Ni2+ or the substrate β,γ-bidentate CrATP on the relaxation rates of the his (3) signal. Another histidine residue [his (2)] is near the adenine portion of the nucleotide substrate binding site as indicated by paramagnetic broadening by CrATP of the his (2) signal, a nuclear Overhauser effect (NOE) on the adenine H-2 proton of enzyme-bound MgATP upon irradiation of the his (2) signal, and the loss of ATP binding detected kinetically, after selective chemical modification of his (2) as detected by NMR. Intermolecular NOE studies of enzyme-bound MgATP indicate the distance between the adenine H-8 proton and the ribose protons of the substrate to increase in the order H2′ = H3′ ≤ H5′ 〈 H1′ 〈 H4′. These findings are in good agreement with the conformation of enzyme-bound ATP previously and independently determined by distances from Mn2+ at the active site to the protons of ATP.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200721
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  • 2
    Digitale Medien
    Digitale Medien
    Basis set quality. II. Information theoretic appraisal of various s- orbitalsBased in part on the Ph.D. dissertation of one of us (A.M.S.). (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 24 (1983), S. 527-550 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The expectation values 〈rk〉 (-2 ≤ k ≤ 4, k = 10), values of the charge density ρ(r) at selected points, and coefficients in the MacLaurin expansion of ρ(r) are used to test the quality of 71 orbital basis sets used for the atomic helium Hartree-Fock problem. These tests in position space are complementary to the momentum space tests previously carried out [Int. J. Quantum Chem. 21, 419 (1982)]. Information theoretic measures with respect to either or both position and momentum space properties are subsequently defined and the orbitals are ranked accordingly. These measures indicate that, for a given orbital, momentum space properties are more poorly predicted than position space ones. Moreover an improvement in the virial ratio does not necessarily lead to a more balanced orbital with respect to position and momentum space properties. Basis sets containing Slater-type orbitals are again found to be rather accurate. The exponentially damped rational function is confirmed to be the outstanding two-parameter unconventional orbital.
    Zusätzliches Material: 27 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560240603
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  • 3
    Digitale Medien
    Digitale Medien
    Fitting electron densities of molecules (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 881-890 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Compact, convenient expressions for the electron density are derived using a fitting functional. Results are given for H2O, CH4, HF, NH3, and PH3, and show the accuracy obtainable using differing numbers of functions on each center. The definition of an atomic charge using these expressions is discussed and it is shown that the Bader virial-partitioning definition, in which the density is integrated over a volume around each nucleus, leads to convergent results.
    Zusätzliches Material: 8 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560250510
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  • 4
    Digitale Medien
    Digitale Medien
    Partial-wave analysis of the momentum densities of 14 electron diatomicsBased in part on the Ph.D. dissertation of A. M. S. (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 385-392 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The differences between the anisotropic momentum densities of the isoelectronic molecules N2, CO, and BF are examined by the partial-wave decomposition technique. It is shown that in momentum space a qualitative manifestation of the different bonding situations in these diatomics occurs in the leading anisotropic component of the partial-wave expansion of the momentum density, and a quantitative manifestation in the anisotropy of the kinetic energy tensor. It is found that the isotropic momentum density is monotonically decreasing in these three molecules.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560260836
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  • 5
    Digitale Medien
    Digitale Medien
    Binding energies of ionized donor-exciton complexes in polar crystals (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 583-586 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Binding energies of ionized donor-exciton complexes in crystals of CdSe, CdTe, and ZnSe are calculated using the most realistic effective potentials available for the electron-hole interaction.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180230
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  • 6
    Digitale Medien
    Digitale Medien
    Momentum space properties of atomsResearch supported in part by the Natural Sciences and Engineering Research Council of Canada (NSERCC). (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 811-820 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A systematic investigation of momentum densities Π(p), Compton profiles J(q), and internally folded densities B(r) has been made for the ground states of the atoms from H to Kr. The data are presented in reduced form by means of the characteristic momentum p* = q* and length r* = 1/p*, where p* = [J(0)/2πΠ(0)]½. The results indicate that p* and J(0) contain the gross qualitative behavior of the atomic properties in momentum space. They also show that subtle effects over and above the gross scale and size are mostly periodic.
    Zusätzliches Material: 12 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560230305
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  • 7
    Digitale Medien
    Digitale Medien
    The nodal structure of the momentum distributions of moleculesResearch supported in part by the Natural Sciences and Engineering Research Council of Canada (NSERCC) and by the U.S. National Science Foundation (grant dmr 79-0721). (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 1035-1044 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The nodal structure of molecular momentum distributions is studied by considering the simplest case of the ground state of the hydrogen molecular ion. By examining the exact expansion of the H2+ momentum distribution, it is shown that an infinite sequence of nodes does exist along the pz axis (z axis parallel to the bond axis) but not nodal planes perpendicular to the pz axis (as is found for the simplest LCAO function). The nodes are those points where nonplanar nodal surfaces cross the pz axis. It is also shown that molecular systems with more than one electron cannot, in the ground state, have nodal surfaces in their momentum distributions. Implications for the directional Compton profiles J(q) are discussed.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560250608
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  • 8
    Digitale Medien
    Digitale Medien
    Anisotropic electronic intracule densities for diatomicsResearch supported in part by the Natural Sciences and Engineering Research Council of Canada (NSERCC). (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 157-166 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electronic intracule density, a three-dimensional contraction of the spinless electron pair density, is the probability density function for an interelectronic vector. A computationally efficient algorithm for the evaluation of the basic two-electron intracule integral for GTOs is presented. In order to provide an initial understanding of the topography of intracule distributions, anisotropic intracule densities for the X1Σg+ ground states of the H2 and N2 molecules are reported and analyzed.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560260202
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  • 9
    Digitale Medien
    Digitale Medien
    Momentum space properties of various orbital basis sets used in quantum chemical calculations (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 419-429 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Momentum expectation values (pk), values of the momentum density P(p) at selected points, and coefficients in the MacLaurin and asymptotic expansions of P(p) are used to test the quality of various orbital basis sets previously used for the atomic helium Hartree-Fock problem. The wellknown position-space defects of Gaussian-type orbital expansions are shown to have their momentum-space counterparts. Expansions of even-tempered Slater-type orbitals are found to be rather accurate. The exponentially damped rational function is found to be the outstanding two-parameter unconventional orbital.
    Zusätzliches Material: 12 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560210207
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  • 10
    Digitale Medien
    Digitale Medien
    Appraisal of computer hardware and software for quantum-chemical calculations (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 619-638 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Various computers with different hardware configurations and operating systems are tested for speed, Fortran compiler efficiency of optimization, and library accuracy. Three different benchmarking schemes were used: (i) the PRECIS program, designed to reveal the floating-point characteristics and library accuracy of the machine in which it is run; (ii) the benchmark program FORCE, which is a stand-alone version of link 702 of Gaussian 80; and (iii) two previously published “crystallographic” benchmarks that check the speed of computation of nested DO loops. The results indicate that the quality of the compiler and its interaction with the operating system have as much impact on the overall performance of the system as the various hardware improvements.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560260855
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