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  • Computational Chemistry and Molecular Modeling  (56)
  • Molecular Sequence Data  (55)
  • 1990-1994  (111)
  • 1
    Electronic Resource
    Electronic Resource
    Comparative semiempirical calculations of tetrazole derivatives (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 813-826 
    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: Heats of formation, protonation energies, charge distributions, dipole moments, and geometrical structures of thirty-two 1-, 2-, 1,5-, and 2,5-substituted tetrazoles have been investigated by different semiempirical SCF MO calculations. MNDO and, in some cases, AM1 methods are the most acceptable for tetrazole derivatives. A number of linear correlations between available experimental data and the calculated energies and charge characteristics have been established. © 1992 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560430608
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  • 2
    Electronic Resource
    Electronic Resource
    A mutually consistent procedure for excitation energies and transition densities based on the extended Brillouin's theorem (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 47 (1993), S. 155-173 
    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 mutually consistent method to calculate excitation energies and corresponding transition densities is proposed. The method is based on the extended Brillouin's theorem that is derived from the nonstationary variation principle. Within the proposed procedure, the Brillouin's conditions, which appear in this extension, are used as a set of nonlinear equations for molecular orbitals and configuration interaction coefficients of the trial ground- and excited-state functions. The excitation energy is an eigenvalue of the set. To some extent, this procedure is related to the variational treatment of the conventional random-phase approximation within the equation-of-motion method. The basic features of the proposed procedure are discussed and it is illustrated by numerical examples. © 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560470207
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  • 3
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    Molecular genetic analyses of the Tyrolean Ice Man (1994)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1994-06-17
    Description: An approximately 5000-year-old mummified human body was recently found in the Tyrolean Alps. The DNA from tissue samples of this Late Neolithic individual, the so-called "Ice Man," has been extracted and analyzed. The number of DNA molecules surviving in the tissue was on the order of 10 genome equivalents per gram of tissue, which meant the only multi-copy sequences could be analyzed. The degradation of the DNA made the enzymatic amplification of mitochondrial DNA fragments of more than 100 to 200 base pairs difficult. One DNA sequence of a hypervariable segment of the mitochondrial control region was determined independently in two different laboratories from internal samples of the body. This sequence showed that the mitochondrial type of the Ice Man fits into the genetic variation of contemporary Europeans and that it was most closely related to mitochondrial types determined from central and northern European populations.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Handt, O -- Richards, M -- Trommsdorff, M -- Kilger, C -- Simanainen, J -- Georgiev, O -- Bauer, K -- Stone, A -- Hedges, R -- Schaffner, W -- New York, N.Y. -- Science. 1994 Jun 17;264(5166):1775-8.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Institute of Zoology, University of Munich, Germany.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/8209259" target="_blank"〉PubMed〈/a〉
    Keywords: Animals ; Austria ; Base Sequence ; Biological Evolution ; Bone and Bones/chemistry ; Connective Tissue/chemistry ; DNA, Mitochondrial/chemistry/*genetics ; Europe ; Freezing ; History, Ancient ; Hominidae/*genetics ; Humans ; Male ; Molecular Sequence Data ; *Mummies ; Muscles/chemistry ; Polymerase Chain Reaction ; Sequence Analysis, DNA ; Templates, Genetic
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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    PAPER CURRENT
  • 4
    Electronic Resource
    Electronic Resource
    Reliable Hellmann-Feynman forces for nuclei-centered GTO basis of standard size (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 311-318 
    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: We use the continuous formulation for the matrix Hartree-Fock method, called the generator-coordinate-Hartree-Fock method, to rephrase a theorem of Nakatsuji et al. concerning the improvement of the Hellmann-Feynman forces calculated with nuclei-centered GTO basis functions. We show that we do not need to increase the size of the basis set in order to obtain reliable Hellmann-Feynman forces, but just use a self-consistent set so that, starting with some s-type GTOS, the p-type GTOS are a subset of the derivatives of those s-type GTOS, and so on. We illustrate this feature in calculations on small dyatomic molecules. © 1992 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440827
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  • 5
    Electronic Resource
    Electronic Resource
    Theoretical prediction of the Infrared and Raman spectra of O-ethyl S-2-diisopropylaminoethylmethylphosphonothiolateThis paper was originally submitted for inclusion in the paper symposium dedicated to Prof. Robert G. Parr. (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 161-172 
    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: We have extended our computations of the structure and of the infrared and Raman spectra of methylphosphonates and related compounds to the O-ethyl S-2-diisopropylaminoethylmethylphosphonothiolate molecule (we abbreviate the name to ESD). We have computed the optimized geometry and the vibrational infrared and Raman frequencies of ESD by means of the Guassian 92 Program Package using 6-31G* basis sets. We assign the vibrational frequencies and we correct each frequency by multiplying it with a previously derived 6-31G* correction factor. The result is a computer-generated prediction of the IR and Raman spectra of ESD. The agreement between our theoretical predictions and the experimental IR spectrum of ESD is surprisingly good. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500208
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  • 6
    Electronic Resource
    Electronic Resource
    Related upper and lower bounds to atomic binding energies (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 46 (1993), S. 675-688 
    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 method proposed by Singh for the calculations of lower bounds to atomic binding energies has been generalized to encompass upper bounds as well. The result is a pair of related matrix eigenvalue problems, constructed from similar sets of basic matrix elements, with the solution of one yielding the tower bound, and of the other, the upper bound. The upper bounds are identical to those calculated by the Rayleigh-Ritz method, which can be useful when the inversion of the normalization matrix is ill-conditioned. The lower bounds are comparable with the best available in the literature. © 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560460602
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  • 7
    Electronic Resource
    Electronic Resource
    Energy levels of small titanium oxide clusters obtained from SCF calculations (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 97-104 
    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 energy levels of small titanium oxide clusters [(TiO2)2, and (TiO2H)3, and (TiO2H)2] have been calculated using ab initio SCF methods. Both crystal and relaxed geometries have been considered. Systematic changes in the valencelevel structure resulting from geometry relaxation are found, which may be related to band-gap changes experimentally observed for small titanium oxide particles. In addition, a Ti—OH local surface state is found to be well described within a limited cluster model. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490205
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  • 8
    Electronic Resource
    Electronic Resource
    Ionization potentials of atoms calculated with a nonlocal exchange and a local correlation functional (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 993-1010 
    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: We calculate the first ionization potential of atoms (3 ≤ Z ≤ 54) by means of a nonlocal density functional approach and the results are compared with those obtained using other recent density functional approaches based on density gradients. In these calculations, we use a nonlocal weighted spin-density approximation of exchange effects and a local spin-density approximation of Coulomb correlation, both based on novel forms of the pair-correlation functions. We also calculate the total energies of the He, Be, and Ne isoelectronic series. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520425
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  • 9
    Electronic Resource
    Electronic Resource
    Electron structure of a high-spin hydrocarbon polyallyl: Hubbard approximation with a strong electron repulsion (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 46 (1993), S. 577-582 
    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 Hubbard model of the polyallyl chain with a strong repulsive potential and one hole in the half-filled band is reduced to the effective spin Hamiltonian. In the case of infinite repulsion, the exact spectrum of the model with cyclic boundary conditions is obtained.© 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560460405
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  • 10
    Electronic Resource
    Electronic Resource
    Theoretical study of the geometric structures and energetic properties of anionic clusters. Agn- (n = 2 to 6) (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 743-753 
    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 systematic quantum-mechanical investigation of the stable geometries and some energetic characteristics of the anionic silver clusters up to the hexamer are performed by an all-electron spin-density approach with nonlocal corrections included. Calculated vertical detachment energies are in good agreement with the experimental ones without any scaling procedure. The fragmentation energy for the channel Agn- → Agn-1- + Ag shows very pronounced oscillations for even-odd n. The obtained stable geometries for Agn- (n = 2-4) are in agreement with previous calculations by Bauschlicher et al. [26,27]. To the contrary of the case of tetramers and pentamers we found that anionic and neutral hexamers have different stable geometries. © 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480866
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