Prof Michael Buehl
Professor
Biography
PhD 1992 Erlangen (P. v. R. Schleyer); 1992-1993 Postdoc University of Georgia (USA), Athens (H. F. Schaefer III); 1993-1999 Institute of Organic Chemistry (Oberassistent), University of Zürich; Habilitation 1998, Zürich; 1999-2007 Max-Planck-Institut für Kohlenforschung, Mülheim/Ruhr; since 2008 Chair of Computational Chemistry at the University of St. Andrews.
Teaching
First- and second year tutorials in Physical Chemistry
Workshop on symmetry (3rd year)
Lab courses on Computational Chemistry (3rd and 4th year)
Lectures on quantum-chemical electronic structure calculations (4th and 5th year), including distance lesarning
Research areas
We apply the tools of computational quantum chemistry to study a variety of chemical and biochemical systems and their properties, focussing on transition-metal and f-element chemistry, homogeneous and bio-catalysis, and NMR properties. State-of-the-art methods are employed, mostly rooted in density-functional theory (DFT), including quantum-mechanical/molecular-mechanical (QM/MM) calculations and first-principles molecular dynamics simulations. Read more.
PhD supervision
- Aniekan Ekpenyong Owen
- Benedict Connaughton
Selected publications
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Open access
Acetyl coenzyme A analogues as rationally designed inhibitors of citrate synthase
Bello, D., Rubanu, M. G., Bandaranayaka, N., Götze, J. P., Bühl, M. & O'Hagan, D., 2 May 2019, In: ChemBioChem. 20, 9, p. 1174-1182Research output: Contribution to journal › Article › peer-review
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Open access
Palladium–catalysed alkyne alkoxycarbonylation with P,N chelating ligands revisited: a density functional theory study
Ahmad, S., Lockett, A., Shuttleworth, T., Miles-Hobbs, A., Pringle, P. & Buehl, M., 28 Apr 2019, In: Physical Chemistry Chemical Physics. 21, 16, p. 8543-8552 10 p.Research output: Contribution to journal › Article › peer-review
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Open access
Modelling uranyl chemistry in liquid ammonia from density functional theory
Sieffert, N., Thakkar, A. & Buehl, M., 21 Sept 2018, In: Chemical Communications. 54, 74, p. 10431-10434Research output: Contribution to journal › Article › peer-review
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Open access
Molecular mechanism of activation of human musk receptors OR5AN1 and OR1A1 by (R)-muscone and diverse other musk-smelling compounds
Ahmed, L., Zhang, Y., Block, E., Buehl, M., Corr, M. J., Cormanich, R. A., Gundala, S., Matsunami, H., O'Hagan, D., Ozbil, M., Pan, Y., Sekharan, S., Ten, N., Wang, M., Yang, M., Zhang, Q., Zhang, R., Batista, V. & Zhuang, H., 24 Apr 2018, In: Proceedings of the National Academy of Sciences of the United States of America. 115, 17, p. E3950-E3958 9 p.Research output: Contribution to journal › Article › peer-review
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Open access
The infrared dynamics of iron diene complexes
Turner, J. & Buehl, M., 12 Apr 2018, In: Journal of Physical Chemistry A. 122, 14, p. 3497-3505 9 p.Research output: Contribution to journal › Review article › peer-review
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Open access
Understanding a hydroformylation catalyst that produces branched aldehydes from alkyl alkenes
Dingwall, P., Fuentes, J. A., Crawford, L., Slawin, A. M. Z., Buehl, M. & Clarke, M. L., 8 Nov 2017, In: Journal of the American Chemical Society. 139, 44, p. 15921–15932Research output: Contribution to journal › Article › peer-review
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Open access
Mechanism of the catalytic carboxylation of alkylboronates with CO2 using Ni-NHC complexes: a DFT study
Delarmelina, M., Marelli, E., Carneiro, J., Nolan, S. & Buehl, M., 20 Oct 2017, In: Chemistry - A European Journal. 23, 59, p. 14954-14961Research output: Contribution to journal › Article › peer-review
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Open access
Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes
Dawson, D. M., Ke, Z., Mack, F. M., Doyle, R., Bignami, G. P. M., Smellie, I. A., Buehl, M. & Ashbrook, S. E., 28 Sept 2017, In: Chemical Communications. 53, 76, p. 10512-10515Research output: Contribution to journal › Article › peer-review
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Open access
Hyperconjugation is the source of helicity in perfluorinated n-alkanes
Cormanich, R. A., O'Hagan, D. & Buehl, M., 21 Jun 2017, In: Angewandte Chemie International Edition. 56, 27, p. 7867-7870 4 p.Research output: Contribution to journal › Article › peer-review
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Open access
Insights into structure and redox potential of lignin peroxidase from QM/MM calculations
Castro, L., Crawford, L., Mutengwa, A., Goetze, J. P. & Buehl, M., 28 Feb 2016, In: Organic & Biomolecular Chemistry. 14, 8, p. 2385-2389Research output: Contribution to journal › Article › peer-review