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Professor Michael Buhl
e-mail: buehl@st-andrews.ac.uk tel: 01334 467235

Research Interests: computational chemistry, transition-metal complexes, homogeneous catalysis, NMR properties, first-principles molecular dynamics simulations

The ultimate goal of computational chemistry is the virtual lab, where the outcome of experiments is predicted from first principles. Due to fast computers and advanced quantum-chemical methods and program packages, such predictions have already reached a reliability that make them valuable complements to experimental techniques. In my group, suitable theoretical tools are applied to a wide variety of chemical problems, mostly from the diverse and vibrant field of transition-metal chemistry. Typical targets of our investigations are structures, reactivities, and spectroscopic properties of systems ranging from simple organometallic species to complex metalloenzymes.

Molecular orbital diagram and computer simulation of quantum and molecular mechanical behaviour

Molecular orbitals characterizing the electronic structure of a complex with a potentially "noninnocent" ligand (ref 3).

Simulation of an enzyme with quantum and molecular mechanics combined (QM/MM). Comparison of computed and experimental spectra unravels possible structures of the active site (ref. 1).

SELECTED RECENT PUBLICATIONS

  1. 51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase, M. P. Waller, M. Bühl, K. R. Geethalakshmi, D. Wang, W. Thiel, Chem. Eur. J., (2007) 13, 4723-4732
  2. On the Intermediacy of Chlorinated Alkylcobalt Complexes in the Reductive Dehalogenation of Chloroalkenes. A First-Principles Molecular Dynamics Study, M. Bühl, V. Golubnychiy, Organometallics, (2007) 26, 6213-6218
  3. The presumption of innocence? A DFT directed verdict on oxidized amavadin and vanadium catecholate complexes, K. R. Geethalakshmi, M. P. Waller, M. Bühl, Inorg. Chem., (2007) 46, 11297-11307
  4. Computational Study of Structures and Properties of Metallaboranes, Part 3: Protonated Iron Bis(dicarbollide), [3-Fe-(1,2-C2B9H11)2MH)]-, M. Bühl, D. Hnyk, J. Machácek, Inorg. Chem., (2007) 46, 1771-1777
  5. Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory, M. P. Waller, H. Braun, N. Hojdis, M. Bühl, J. Chem. Theor. Comput. (2007), 3, 2234-2242
  6. Effect of Hydration on Coordination Properties of Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study, M. Bühl, H. Kabrede, R. Diss, G. Wipff, J. Am. Chem. Soc., (2006) 120, 6357-6368
  7. Simulation of 59Co NMR Chemical Shifts in Aqueous Solution, M. Bühl, S. Grigoleit, H. Kabrede, F. T. Mauschick, Chem. Eur. J., (2006) 12, 477-488
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