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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2012

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    J.B. Rommel, Y. Liu, H.-J. Werner und J. Kästner
    Role of Tunneling in the Enzyme Glutamate Mutase
    externer Link J. Phys. Chem. B 116, 13682 (2012)

    D. Oschetzki, M. Neff, P. Meier, F. Pfeiffer und G. Rauhut
    Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation
    externer Link Croat. Chem. Acta 85, 379 (2012)

    D.Datta , N.K. Shee und L.v. Szentpaly
    The Chemical Potential of Molecules Contrasted to Averaged Atomic Electronegativities: Alarming Differences and Their Theoretical Rationalization
    externer Link J. Phys. Chem. A 117, 200 (2012)

    K.A. Peterson, D.A. Dixon und H. Stoll
    The use of explicitly correlated methods on XeF6 predicts a C3v minimum with a sterically active, free valence electron pair on Xe
    externer Link J. Phys. Chem. A 116, 9777 (2012)

    N.A. Bogdanov, V.M. Katukuri, H. Stoll, J.v.d. Brink und L. Hozoi
    Title: Post-perovskite CaIrO3: A j=1/2 quasi-one-dimensional antiferromagnet
    externer Link Phys. Rev. B 85, 235147 (2012)

    V.M. Katukuri, H. Stoll, J.v.d. Brink und L. Hozoi
    Ab initio determination of excitation energies and magnetic couplings in correlated quasi-two-dimensional iridates
    externer Link Phys. Rev. B 85, 220402 (2012)

    M. Bohner und J. Kästner
    An algorithm to find minimum free-energy paths using umbrella integration
    externer Link J. Chem. Phys. 137, 34105 (2012)

    J. Kästner
    Umbrella integration with higher-order correction terms
    externer Link J. Chem. Phys. 136, 234102 (2012)

    J. Yang, G. K.-L. Chan, F. R. Manby, M. Schütz und H.-J. Werner
    The orbital-specific-virtual local coupled cluster singles and doubles method
    externer Link J. Chem. Phys. 136, 144105 (2012)

    P. Meier, F. Broghammer, K. Latendorf, G. Rauhut und R. Peters
    Cooperative Al(Salen)-Pyridinium Catalysts for the Asymmetric Synthesis of trans-Configured beta-Lactones by [2+2]-Cyclocondensation of Acylbromides and Aldehydes: Investigation of Pyridinium Substituent Effects
    externer Link Molecules, 17, 7121 (2012)

    K. Banert, C. Berndt, M. Hagedorn, H. Liu, T. Anacker, J. Friedrich und G. Rauhut
    Experimental and Theoretical Studies on the Synthesis, Spectroscopic Data, and Reactions of Formyl Azide
    externer Link Angew. Chem. Int. Ed., 51, 4718 (2012)

    N. M. Mascarenhas und J. Kästner
    Are Different Stoichiometries Feasible for Complexes Between Lymphotoxin-Alpha and Tumor Necrosis Factor Receptor 1?
    externer Link BMC Struct. Biol. 12, 8 (2012)

    C. Krause und H.-J. Werner
    Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals
    externer Link Phys. Chem. Chem. Phys 14, 7591 (2012)

    J. Yang, G. K.-L. Chan, F. R. Manby, M. Schütz und H.-J. Werner
    The orbital-specific virtual local coupled-cluster singles and doubles method: OSV-LCCSD
    externer Link J. Chem. Phys. 136, 144105 (2012)

    H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby und M. Schütz
    Molpro - a general purpose quantum chemistry program package
    externer Link WIRES Comput. Mol. Sci. 2, 242 (2012)

    H. Stoll und K. Doll
    Approaching the bulk limit with finite cluster calculations using local increments: The case of LiH
    externer Link J. Chem. Phys. 136, 074106 (2012)