Publications of 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.