Michael Bühl is a professor of Computational and Theoretical Chemistry in the School of Chemistry, University of St. Andrews. He has published work on the performance of various density functionals,[1] modelling thermal and medium effects,[2][3] transition-metal NMR of metalloenzymes,[4] modelling of homogeneous catalysis,[5][6][7][8][9][10][11] and molecular dynamics of transition metal complexes.[12]
Michael Buehl | |
|---|---|
| Born | Michael Bühl |
| Alma mater | |
| Scientific career | |
| Fields | Computational Chemistry |
| Institutions | |
| Doctoral advisor | Paul von Ragué Schleyer |
| Website | chemistry |
Biography edit
Bühl was born in 1962.[13] He earned his PhD at the University of Erlangen-Nuremberg's Institute for Organic Chemistry (Institut für organische Chemie), where his thesis advisor was Paul von Ragué Schleyer. In 1992, he worked as a post-doctoral researcher with Henry F. Schaefer III (University of Georgia). He was an Oberassistent at the Institute of Organic Chemistry, University of Zürich between 1993 and 1999. In 1999, he also worked at Max-Planck-Institut für Kohlenforschung, Mülheim. He was on the faculty at the University of Zürich from 1998 to 2000 and then at University of Wuppertal from 2000 to 2008. He is Chair of Computational Chemistry at the University of St. Andrews since 2008.
Research interests edit
Bühl's group applies 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. The methods employed are mostly rooted in density-functional theory (DFT), including quantum-mechanical/molecular-mechanical (QM/MM) calculations and first-principles molecular dynamics simulations.[14][15][16]
References edit
- ^ Bühl, Michael; Wrackmeyer, Bernd (2010-12-01). "Density-functional computation of 93Nb NMR chemical shifts". Magnetic Resonance in Chemistry. 48 (S1): S61–S68. doi:10.1002/mrc.2624. ISSN 1097-458X. PMID 20552575. S2CID 5328457.
- ^ Bjornsson, Ragnar; Früchtl, Herbert; Bühl, Michael (2010-12-16). "51V NMR parameters of VOCl3: static and dynamic density functional study from the gas phase to the bulk". Physical Chemistry Chemical Physics. 13 (2): 619–627. doi:10.1039/C0CP01176B. ISSN 1463-9084. PMID 21031202.
- ^ Bjornsson, Ragnar; Bühl, Michael (2012-02-14). "Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid". Journal of Chemical Theory and Computation. 8 (2): 498–508. doi:10.1021/ct200824r. ISSN 1549-9618. PMID 26596600.
- ^ Geethalakshmi, K. R.; Waller, Mark P.; Thiel, Walter; Bühl, Michael (2009-04-02). "51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases". The Journal of Physical Chemistry B. 113 (13): 4456–4465. doi:10.1021/jp8109308. hdl:10023/1757. ISSN 1520-6106. PMID 19320526.
- ^ Sieffert, Nicolas; Réocreux, Romain; Lorusso, Patrizia; Cole-Hamilton, David J.; Bühl, Michael (2014-04-01). "On the Importance of Decarbonylation as a Side-Reaction in the Ruthenium-Catalysed Dehydrogenation of Alcohols: A Combined Experimental and Density Functional Study" (PDF). Chemistry – A European Journal. 20 (14): 4141–4155. doi:10.1002/chem.201303722. hdl:10023/6180. ISSN 1521-3765. PMID 24596319.
- ^ Hagan, Robert M.; Björnsson, Ragnar; McMahon, Stephen A.; Schomburg, Benjamin; Braithwaite, Vickie; Bühl, Michael; Naismith, James H.; Schwarz-Linek, Ulrich (2010-11-02). "NMR Spectroscopic and Theoretical Analysis of a Spontaneously Formed Lys–Asp Isopeptide Bond". Angewandte Chemie International Edition. 49 (45): 8421–8425. doi:10.1002/anie.201004340. ISSN 1521-3773. PMC 3315829. PMID 20878961.
- ^ Ahmad, Shahbaz; Lockett, Ashley; Shuttleworth, Timothy A.; Miles-Hobbs, Alexandra M.; Pringle, Paul G.; Bühl, Michael (2019). "Palladium-catalysed alkyne alkoxycarbonylation with P,N-chelating ligands revisited: a density functional theory study". Physical Chemistry Chemical Physics. 21 (16): 8543–8552. Bibcode:2019PCCP...21.8543A. doi:10.1039/C9CP01471C. hdl:10023/19712. ISSN 1463-9076. PMID 30957820. S2CID 102347387.
- ^ Ahmad, Shahbaz; Crawford, L. Ellis; Bühl, Michael (2020). "Palladium-catalysed methoxycarbonylation of ethene with bidentate diphosphine ligands: a density functional theory study". Physical Chemistry Chemical Physics. 22 (42): 24330–24336. Bibcode:2020PCCP...2224330A. doi:10.1039/D0CP04454G. hdl:10023/20845. ISSN 1463-9076. PMID 33104152. S2CID 225072802.
- ^ Ahmad, Shahbaz; Bühl, Michael (2021). "Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes". Physical Chemistry Chemical Physics. 23 (30): 15869–15880. Bibcode:2021PCCP...2315869A. doi:10.1039/D1CP02426D. hdl:10023/23678. ISSN 1463-9076. PMID 34318843. S2CID 236472958.
- ^ Ahmad, Shahbaz; Bühl, Michael (2019). "Design of a Highly Active Pd Catalyst with P,N Hemilabile Ligands for Alkoxycarbonylation of Alkynes and Allenes: A Density Functional Theory Study". Chemistry – A European Journal. 25 (50): 11625–11629. doi:10.1002/chem.201902402. hdl:10023/20461. ISSN 1521-3765. PMID 31322770. S2CID 197665216.
- ^ Lorusso, Patrizia; Ahmad, Shahbaz; Schmid), Karin Brill (née; Cole-Hamilton, David J.; Sieffert, Nicolas; Bühl, Michael (2020). "On the Catalytic Activity of [RuH2(PPh3)3(CO)] (PPh3=triphenylphosphine) in Ruthenium-Catalysed Generation of Hydrogen from Alcohols: a Combined Experimental and DFT study". ChemCatChem. 12 (11): 2995–3009. doi:10.1002/cctc.202000159. hdl:10023/19775. ISSN 1867-3899. S2CID 216453350.
- ^ Bühl, Michael; Sieffert, Nicolas; Chaumont, Alain; Wipff, Georges (2011-01-03). "Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution". Inorganic Chemistry. 50 (1): 299–308. doi:10.1021/ic101950d. ISSN 0020-1669. PMID 21126026.
- ^ "Michael Bühl @ School of Chemistry, University of St. Andrews". chemistry.st-andrews.ac.uk. Retrieved 2017-04-13.
- ^ "Michael Buehl - University of St Andrews". risweb.st-andrews.ac.uk. Retrieved 2017-04-13.
- ^ "Prof. Michael Buehl - Research in a Nutshell | EaStCHEM". www.eastchem.ac.uk. Retrieved 2017-04-13.
- ^ EaStCHEM Research School of Chemistry (2014-04-16), Michael Buehl, retrieved 2017-04-13