Publikationen von M. Bühl

Waller, M. P.; Bühl, M.; Geethalakshmi, K. R.; Wang, D.; Thiel, W. ⁵¹V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase. Chemistry-A European Journal 2007, 13, 4723–4732.

Rufińska, A.; Goddard, R.; Weidenthaler, C.; Bühl, M.; Pörschke, K.-R. Structural Properties and Dynamics of Five-Coordinate Nickel(II)−π-Allyl Complexes Containing Monodentate Phosphorus Ligands. Organometallics 2006, 25, 2308–2330.

Bühl, M. Density-functional computation of ⁵³Cr NMR chemical shifts. Magnetic Resonance in Chemistry 2006, 44, 661–668.

Bühl, M.; Grigoleit, S.; Kabrede, H.; Mauschick, F. T. Simulation of ⁵⁹Co NMR chemical shifts in aqueous solution. Chemistry-A European Journal 2006, 12, 477–488.

Bühl, M.; Holub, J.; Hnyk, D.; Machaček, J. Computational studies of structures and properties of metallaboranes. 2. Transition-metal dicarbollide complexes. Organometallics 2006, 25, 2173–2181.

Bühl, M.; Kabrede, H. Acidity of uranyl(VI) hydrate studied with first-principles molecular dynamics simulations. ChemPhysChem 2006, 7, 2290–2293.

Bühl, M.; Kabrede, H. Geometries of transition-metal complexes from density-functional theory. Journal of Chemical Theory and Computation 2006, 2, 1282–1290.

Bühl, M.; Kabrede, H. Mechanism of water exchange in aqueous uranyl(VI) ion. A density functional molecular dynamics study. Inorganic Chemistry 2006, 45, 3834–3836.

Bühl, M.; Kabrede, H.; Diss, R.; Wipff, G. Effect of hydration on coordination properties of uranyl(VI) complexes. A first-principles molecular dynamics study. Journal of the American Chemical Society 2006, 128, 6357–6368.

Hnyk, D.; Bühl, M.; Holub, J.; Hayes, S. A.; Wann, D. A.; Mackie, I. D.; Borisenko, K. B.; Robertson, H. E.; Rankin, D. W. H. Molecular structures of arachno-decaborane derivatives 6,9-X₂B₈H₁₀(X = CH₂,NH,Se) including a gas-phase electron-diffraction study of 6,9-C₂B₈H₁₄. Inorganic Chemistry 2006, 45, 6014–6019.

Hrib, C. G.; Ruthe, F.; Seppälä, E.; Batcher, M.; Druckenbrodt, C.; Wismach, C.; Jones, P. G.; du Mont, W. W.; Lippolis, V.; Devillanova, F. A.; Bühl, M. The bromination of bulky trialkylphosphane selenides R₂R'PSe (R,R' = iPr or tBu) studied by physical and computational methods. European Journal of Inorganic Chemistry 2006, 88–100.

Layfield, R. A.; Bühl, M.; Rawson, J. M. Structure, bonding, and paramagnetism in the manganese(II) tris-allyl anions [Mn{η^x-(C₃H₃R₂)₃}]^- (R = H, SiMe₃; x = 1 or 3): Insight from theory. Organometallics 2006, 25, 3570–3575.

Vrcek, V.; Bühl, M. Conformational analysis of ferrocene-containing alcohols. A density functional study of weak OH•••Fe interactions. Organometallics 2006, 25, 358–367.

Bühl, M. Molecular dynamics of a vanadate-dipeptide complex in aqueous solution. Inorganic Chemistry 2005, 44, 6277–6283.

Bühl, M.; Chaumont, A.; Schurhammer, R.; Wipff, G. Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride. Journal of Physical Chemistry B 2005, 109, 18591–18599.

Bühl, M.; Diss, R.; Wipff, G. Coordination environment of aqueous uranyl(VI) ion. Journal of the American Chemical Society 2005, 127, 13506–13507.

Bühl, M.; Grigoleit, S. Molecular dynamics of neutral and protonated ferrocene". Organometallics 2005, 24, 1516–1527.

Bühl, M.; Hnyk, D.; Machaček, J. Computational study of structures and properties of metallaboranes: Cobalt bis(dicarbollide). Chemistry-A European Journal 2005, 11, 4109–4120.

Grigoleit, S.; Bühl, M. Computational ⁵⁹Co NMR spectroscopy: Beyond static molecules. Journal of Chemical Theory and Computation 2005, 1, 181–193.

Ramalho, T. C.; Bühl, M. Probing NMR parameters, structure and dynamics of 5-nitroimidazole derivatives. Density functional study of prototypical radiosensitizers. Magnetic Resonance in Chemistry 2005, 43, 139–146.