From Wikipedia, the free encyclopedia
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]
Biography
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
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
^ 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
External links