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  • Articles  (3)
  • Molecular orbitals  (2)
  • Female
  • 1995-1999  (3)
  • Chemistry and Pharmacology  (3)
  • Mathematics
  • 1
    Electronic Resource
    Electronic Resource
    Orbital connections for perturbation-dependent basis sets (1995)
    Springer
    Theoretical chemistry accounts 90 (1995), S. 421-439 
    Details
    ISSN: 1432-2234
    Keywords: Perturbation-dependent basis sets ; Atomic orbitals ; Molecular orbitals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The use of perturbation-dependent basis sets is analysed with emphasis on the connection between the basis sets at different values of the perturbation strength. A particular connection, the natural connection, that minimizes the change of the basis set orbitals is devised and the second quantization realization of this connection is introduced. It is shown that the natural connection is important for the efficient evaluation of molecular properties and for the physical interpretation of the terms entering the calculated properties. For example, in molecular Hessian calculations the natural connection reduces the size of the relaxation term, leading to faster convergence of the response equations. The physical separation of the terms also means that first-order non-adiabatic coupling matrix elements can be obtained in a very simple way from a molecular Hessian calculation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113545
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Orbital connections for perturbation-dependent basis sets (1995)
    Springer
    Theoretica chimica acta 90 (1995), S. 421-439 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Perturbation-dependent basis sets ; Atomic orbitals ; Molecular orbitals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  The use of perturbation-dependent basis sets is analysed with emphasis on the connection between the basis sets at different values of the perturbation strength. A particular connection, the natural connection, that minimizes the change of the basis set orbitals is devised and the second quantization realization of this connection is introduced. It is shown that the natural connection is important for the efficient evaluation of molecular properties and for the physical interpretation of the terms entering the calculated properties. For example, in molecular Hessian calculations the natural connection reduces the size of the relaxation term, leading to faster convergence of the response equations. The physical separation of the terms also means that first-order non-adiabatic coupling matrix elements can be obtained in a very simple way from a molecular Hessian calculation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113545
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    Paper (German National Licenses)
    Fulltext
  • 3
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    Altered growth and branching patterns in synpolydactyly caused by mutations in HOXD13 (1996)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1996-04-26
    Description: Hox genes regulate patterning during limb development. It is believed that they function in the determination of the timing and extent of local growth rates. Here, it is demonstrated that synpolydactyly, an inherited human abnormality of the hands and feet, is caused by expansions of a polyalanine stretch in the amino-terminal region of HOXD13. The homozygous phenotype includes the transformation of metacarpal and metatarsal bones to short carpal- and tarsal-like bones. The mutations identify the polyalanine stretch outside of the DNA binding domain of HOXD13 as a region necessary for proper protein function.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Muragaki, Y -- Mundlos, S -- Upton, J -- Olsen, B R -- AR36819/AR/NIAMS NIH HHS/ -- AR36820/AR/NIAMS NIH HHS/ -- New York, N.Y. -- Science. 1996 Apr 26;272(5261):548-51.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Cell Biology, Harvard Medical School, Boston, MA 02115, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/8614804" target="_blank"〉PubMed〈/a〉
    Keywords: Amino Acid Sequence ; Base Sequence ; Chromosome Mapping ; Chromosomes, Human, Pair 2 ; Cloning, Molecular ; Female ; Fingers/*abnormalities/embryology ; *Genes, Homeobox ; Genetic Linkage ; Homeodomain Proteins/chemistry/*genetics/physiology ; Humans ; Male ; Molecular Sequence Data ; Morphogenesis ; Multigene Family ; Mutation ; Pedigree ; Peptides/chemistry ; Polydactyly/embryology/*genetics/radiography ; Polymerase Chain Reaction ; Syndactyly/embryology/*genetics/radiography ; Toes/*abnormalities/embryology ; *Transcription Factors
    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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