Maintenance Infos

Browse by Creators

Navigate back| Up a level
Export as
Number of items: 12.

Kirchner, Barbara; di Dio, Philipp J; Hutter, Juerg (2012). Real-World Predictions from Ab Initio Molecular Dynamics Simulations. In: Kirchner, B; Vrabec, J. Multiscale molecular methods in applied chemistry. Springer: Springer, 109-153.

Iannuzzi, M; Kirchner, B; Hutter, J (2006). Density functional embedding for molecular systems. Chemical Physics Letters, 421(1-3):16-20.

Kirchner, B; Seitsonen, A P; Hutter, J (2006). Ionic liquids from Car-Parrinello simulations, part I: Liquid AlCl3. Journal of Physical Chemistry. B, 110(23):11475-11480.

Kirchner, B; Reiher, M; Hille, A; Hutter, J; Hess, B A (2005). Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes. Chemistry - A European Journal, 11(2):574-583.

Reiher, M; Kirchner, B; Hutter, J; Sellmann, D; Hess, B A (2004). A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes. Chemistry - A European Journal, 10(18):4443-4453.

Kirchner, B; Hutter, J; Kuo, I F W; Mundy, C J (2004). Hydrophobic hydration from Car-Parrinello simulations. International Journal of Modern Physics. B, Condensed Matter Physics, Statistical Physics, Applied Physics, 18(14):1951-1962.

Kirchner, B; Hutter, J (2004). Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture. Journal of Chemical Physics, 121(11):5133-5142.

Odelius, M; Kirchner, B; Hutter, J (2004). s-tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations. Journal of Physical Chemistry. A, 108(11):2044-2052.

Reiher, M; Kirchner, B (2003). A wavefunction-based criterion for the detection of intermolecular interactions in molecular dynamics simulations. Journal of Physical Chemistry. A, 107(20):4141-4146.

Kirchner, B; Hutter, J (2002). The structure of a DMSO–water mixture from Car–Parrinello simulations. Chemical Physics Letters, 364(5-6):497-502.

Reiher, M; Kirchner, B (2002). A C2v-Symmetric Barbaralane. Angewandte Chemie Internationale Edition, 41(18):3429-3433.

Kirchner, B; Reiher, M (2002). The secret of dimethyl sulfoxide-water mixtures. A quantum chemical study of 1DMSO-nwater clusters. Journal of the American Chemical Society, 124(21):6206-6215.

This list was generated on Sat Oct 21 13:02:32 2017 CEST.