Biography
PhD 1992 Erlangen (P. v. R. Schleyer); 1992-1993 Postdoc University of Georgia (USA), AthensÌý (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 Ìýthe 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), includingÌýquantum-mechanical/molecular-mechanical (QM/MM) calculations andÌýfirst-principles molecular dynamics simulations.Ìý.
PhD supervision
- BenedictÌýConnaughton
- LumingÌýGuo
Selected publications
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Open access
Bello, D., Rubanu, M. G., Bandaranayaka, N., Götze, J. P., Bühl, M. & O'Hagan, D., 2 May 2019, In: ChemBioChem. 20, 9, p. 1174-1182
Research output: Contribution to journal › Article › peer-review
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Open access
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
Sieffert, N., Thakkar, A. & Buehl, M., 21 Sept 2018, In: Chemical Communications. 54, 74, p. 10431-10434
Research output: Contribution to journal › Article › peer-review
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Open access
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
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
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. 15921–15932
Research output: Contribution to journal › Article › peer-review
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Open access
Delarmelina, M., Marelli, E., Carneiro, J., Nolan, S. & Buehl, M., 20 Oct 2017, In: Chemistry - A European Journal. 23, 59, p. 14954-14961
Research output: Contribution to journal › Article › peer-review
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Open access
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. 10512-10515
Research output: Contribution to journal › Article › peer-review
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Open access
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
Castro, L., Crawford, L., Mutengwa, A., Goetze, J. P. & Buehl, M., 28 Feb 2016, In: Organic & Biomolecular Chemistry. 14, 8, p. 2385-2389
Research output: Contribution to journal › Article › peer-review
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