Michael Bühl Explained

Michael Buehl
Birth Name:	Michael Bühl
Doctoral Advisor:	Paul von Ragué Schleyer
Field:	Computational Chemistry

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, modelling thermal and medium effects, transition-metal NMR of metalloenzymes, modelling of homogeneous catalysis,^{[1] [2] [3] [4] [5]} and molecular dynamics of transition metal complexes.

Biography

Bühl was born in 1962.^[6] 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

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.^{[7] [8]}

External links

• Buehl's research group

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Notes and References

1. 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. en. 21. 16. 8543–8552. 10.1039/C9CP01471C. 30957820 . 2019PCCP...21.8543A . 1463-9076. 10023/19712. 102347387 . free.
2. 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. en. 22. 42. 24330–24336. 10.1039/D0CP04454G. 33104152 . 2020PCCP...2224330A . 1463-9076. 10023/20845. 225072802 . free.
3. Ahmad. Shahbaz. Bühl. Michael. 2021. Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes. Physical Chemistry Chemical Physics. en. 23. 30. 15869–15880. 10.1039/D1CP02426D. 34318843 . 2021PCCP...2315869A . 1463-9076. 10023/23678. 236472958 . free.
4. 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. en. 25. 50. 11625–11629. 10.1002/chem.201902402. 31322770 . 1521-3765. 10023/20461. 197665216 . free.
5. 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. en. 12. 11. 2995–3009. 10.1002/cctc.202000159. 1867-3899. 10023/19775. 216453350 . free.
6. Web site: Michael Bühl @ School of Chemistry, University of St. Andrews. chemistry.st-andrews.ac.uk. 2017-04-13.
7. Web site: Michael Buehl - University of St Andrews. risweb.st-andrews.ac.uk. en. 2017-04-13.
8. Web site: Prof. Michael Buehl - Research in a Nutshell EaStCHEM. www.eastchem.ac.uk. en. 2017-04-13.