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 13, S. 4723 - 4732 (2007)

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 25 (9), S. 2308 - 2330 (2006)

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

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

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

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

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

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

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 128, S. 6357 - 6368 (2006)

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 45, S. 6014 - 6019 (2006)

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. et al.; 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, S. 88 - 100 (2006)

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 25, S. 3570 - 3575 (2006)

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

Bühl, M.: Molecular dynamics of a vanadate-dipeptide complex in aqueous solution. Inorganic Chemistry 44 (18), S. 6277 - 6283 (2005)

Bühl, M.; Chaumont, A.; Schurhammer, R.; Wipff, G.: Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride. Journal of Physical Chemistry B 109 (39), S. 18591 - 18599 (2005)

Bühl, M.; Diss, R.; Wipff, G.: Coordination environment of aqueous uranyl(VI) ion. Journal of the American Chemical Society 127 (39), S. 13506 - 13507 (2005)

Bühl, M.; Grigoleit, S.: Molecular dynamics of neutral and protonated ferrocene". Organometallics 24 (7), S. 1516 - 1527 (2005)

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

Grigoleit, S.; Bühl, M.: Computational ⁵⁹Co NMR spectroscopy: Beyond static molecules. Journal of Chemical Theory and Computation 1 (2), S. 181 - 193 (2005)

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 43 (2), S. 139 - 146 (2005)