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  • Articles  (51)
  • Articles: DFG German National Licenses  (51)
  • Cell & Developmental Biology  (32)
  • Atomic, Molecular and Optical Physics  (19)
  • 1
    Electronic Resource
    Electronic Resource
    Structure of the electronic energy bands of molecular crystal NMP-TCNQ (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 407-416 
    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 electronic energy band of the molecular crystal NMP-TCNQ is calculated by means of the EHMO/LCAO-MO-CO method. In the calculation, both NMP and TCNQ are treated as quasi-one-dimensional columns, respectively. The results demonstrate that (i) the positions of the electronic energy bands of a molecular crystal are determined by that of the corresponding molecular orbitals of the respective isolated molecules; (ii) the widths of energy bands are determined by the interaction between the molecular orbitals of adjacent molecules in the crystal. These facts support the conclusion which we have given in the previous articles. The relationship between the structure of energy bands of the crystal NMP-TCNQ and its electrical conductivity at room temperature is discussed and compared with the crystal TTF-TCNQ. The differences of electrical conductivities of both crystals can be explained by the formula given by Fröhlich and Sewell.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270405
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structures of the π-π type charge-transfer complexes of pyridine with boron trihalides (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 465-473 
    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 electronic structures of the π-π type complexes of pyridine with boron trihalides have been studied by means of IEHMO calculation. The results indicate that BX3(X = F, Cl, Br, I) tends to react with C5H5N in a planar configurations against the plane of C5H5N. The most stable configurations of complexes are at 60° of orientation angle ϕ for X = Cl, Br, I, but at 0° for X = F. A linear relationship between In Eb, the logarithm of rotation potential barriers, and the radii of halogen atoms r0 has been observed, and has been deduced from Morse potential function. In the complex, the donating properties of BX3 have an increase from X = F to I, and BF3 functions as an acceptor, but the others as donors. It has been shown that every energy level of the complex is corresponding to that of the donor or the acceptor, which we have discussed by the perturbation theory. The bonds between D and A appear essentially as π-π type but not pure.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270411
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  • 3
    Electronic Resource
    Electronic Resource
    Bond strength and bond angles for hybrid orbitals composed of arbitrary sets of orbital angular momentum quantum number (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 13-18 
    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: According to the formulas obtained in the preceding paper, it may be used for all types of the hybridization with any set of azimuthal quantum numbers l, l = 0 through l = 5, and a complete theoretical data of bond angles and bond strengths are shown in this paper.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320103
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  • 4
    Electronic Resource
    Electronic Resource
    INDO Studies on the electronic structure of lanthanoid compounds (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1305-1316 
    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: Expressions needed in INDO calculations for compounds containing 4f elements were derived and an INDO program suitable for lanthanoid compounds was written and tested. Electronic structure of LnF3 and paramagnetic shift of NMR spectra of LnF85- were studied.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230419
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  • 5
    Electronic Resource
    Electronic Resource
    A constant-denominator perturbation theory using circulant orbitalsaided by a research grant to the university of north carolina from the national science foundation. (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 731-741 
    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 constant-denominator perturbation formalism is developed employing a basis of circulant orbitals and a projected Møller-Plesset partitioning of the Hamiltonian operator. A formal justification for the classical Unsöld approximation is thereby provided. A calculation of correlation energy in the beryllium atom is carried out, and the results are compared with results obtained by the full configuration interaction method and conventional Møller-Plesset perturbation theory.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270609
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  • 6
    Electronic Resource
    Electronic Resource
    Electronic structure of zintl phase compounds by nonlinear optimizationWork supported by the U.S. Department of Energy, BES-Materials Sciences, under Contract #W-31-109-ENG-38. It benefited from an allocation of time on The ER-Cray at the MFE Computing Center. (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 219-223 
    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: Since the introduction of dynamical simulated annealing (DSA) by Car and Parrinello in 1985, there has been growing interest in the use of nonlinear optimization to perform electronic structure calculations. We review here the complementary method of steepest descents (SD), a first-order treatment designed for local optimization. Modifications are discussed to adapt SD to a supercell treatment of metallic systems using a plane wave basis. An application to the Zintl phase compound NaTl is presented. The application of separable nonlocal pseudopotentials to improve this momentum space formalism is discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340825
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  • 7
    Electronic Resource
    Electronic Resource
    A non-empirical molecular orbital study of valence tautomers of C2H3N (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 355-368 
    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 valence tautomers of C2H3N have been examined by non-empirical molecular orbital calculations using two split-valence shell basis sets. All geometries were fully optimized using the 4-31G basis set and these structures were then used in 6-31G basis set calculations. The order of stability of the three possible cyclic isomers is 1-azirine 〉 cyclic carbene 〉 2-azirine. The profiles for conversion of vinylmethylene into cyclopropene, vinylnitrene into 1-arizine, and iminomethylene into 2-azirine have all been shown to have barriers.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120212
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  • 8
    Electronic Resource
    Electronic Resource
    An ab initio molecular orbital study of the deprotonation of amines (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 349-366 
    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 geometries of the amines NH2X and amido anions NHX-, where X = H, CH3, NH2, OH, F, C2H, CHO, and CN have been optimized using ab initio molecular orbital calculations with a 4-31G basis set. The profiles to rotation about the N—X bonds in CH3NH-, NH2NH-, and HONH- are very similar to those for the isoprotic and isoelectronic neutral compounds CH3OH, NH2OH, and HOOH. The amines with unsaturated bonds adjacent to the nitrogen atoms undergo considerable skeletal rearrangement on deprotonation such that most of the negative charge of the anion is on the substituent. The computed order of acidity for the amines NH2X is X = CN 〉 HCO 〉 F ≈ C2H 〉 OH 〉 NH2 〉 CH3 〉 H and for the reaction NHX- + H+ → NH2X the computed energies vary over the range 373-438 kcal/mol.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130308
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  • 9
    Electronic Resource
    Electronic Resource
    A theoretical study of C4H5N isomers: Comparison of cyano and isocyano as substituents (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 1-10 
    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 calculations using a 3-21G basis set have been used to optimize geometries for pyrrole, CH3(X)CCH2, CH3(H)CCHX (both cis and trans), c-C3H5X, and CH2CHCH2X, where X is CN and NC. In all the alkenyl derivatives methyl groups are found to adopt the conformation in which the methyl hydrogen eclipses the double bond. 6-31G*∥3-21G level calculations show the alkenyl cyanides to be of similar energy to pyrrole, but the isocyanides are ∼20 kcal mol-1 higher in energy. For both substituents the cyclopropyl derivatives are higher in energy by ∼10 kcal mol-1. At the 6-31G* level ring strain is 27.7 kcal mol-1 for the cyanide and 30.6 kcal mol-1 for the isocyanide. Data on the relative energies of RCN and RNC are compared when R is (i) a saturated hydrocarbon, (ii) an unsaturated hydrocarbon, (iii) an α-carbenium ion, (iv) an allyl cation, and (v) an α-carbanion.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270102
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  • 10
    Electronic Resource
    Electronic Resource
    Research in the method of large molecular calculations utilizing transferability of LMO (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1303-1324 
    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 localized molecular orbitals of some saturated hydrocarbons and their derivatives have been formed using ab initio method and M. P. [1-2] localization procedure.Two models, SLMO and ELMO, a set of parameters of LMO Fock matrix elements, and a technique called “Group Effect” are proposed. Based on these, we developed a procedure to simulate the ab initio calculations on large molecules. Some test calculations have been done. The results are compared with those of the ab initio method. In general, absolute errors of orbital energies are about 10-3 a.u., and the relative errors of total energies are about 10-4.For the original applications, we applied this procedure to some large systems of alkane and their derivatives as well as three Crown-ether compounds. Satisfactory results are obtained.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290527
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