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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2011

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    F. Pfeiffer und G. Rauhut
    Anharmonic Frequencies of CX2Y2 (X,Y=O,N,F,H,D) Isomers and Related Systems obtained from Vibrational Multiconfiguration Self-Consistent Field Theory
    externer Link J. Phys. Chem. A 115, 11050 (2011)

    V.-M. Rodriguez-Betancourtt, V.-M. Quezada-Navarro, M. Neff und G. Rauhut
    Anharmonic frequencies of [F,C,N,X] isomers (X = O,S) obtained from explicitly correlated coupled-cluster calculations
    externer Link Chem. Phys. 387, 1 (2011)

    M. Theurer, Y.El Baz, K. Koschorreck, V.B. Urlacher, G. Rauhut, A. Baro und S. Laschat
    Chemoenzymatic Synthesis of the C3-C11-Fragment of Borrelidin
    externer Link Eur. J. Org. Chem. 22, 4241 (2011)

    S. Heislbetz, F. Pfeiffer und G. Rauhut
    Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds
    externer Link J. Chem. Phys. 134, 204108 (2011)

    J. Sielk, H.F. von Horsten, B. Hartke und G. Rauhut
    Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications
    externer Link Chem. Phys. 380, 1 (2011)

    M. Neff, T. Hrenar, D. Oschetzki und G. Rauhut
    Convergence of vibrational angular momentum terms within the Watson Hamiltonian externer Link J. Chem. Phys. 134, 064105 (2011)

    P. Botschwina, R. Oswald und G. Rauhut
    Explicitly correlated coupled cluster calculations for the propargyl cation (H2C3H+) and related species
    externer Link Phys. Chem. Chem. Phys. 13, 7921 (2011)

    P. Meier, M. Neff und G. Rauhut
    Accurate Vibrational Frequencies of Borane and Its Isotopologues
    externer Link J. Chem. Theory Comput. 7, 148 (2011)