Works by Bühl, Michael

Results: 103

Acetyl Coenzyme A Analogues as Rationally Designed Inhibitors of Citrate Synthase.

Published in:

ChemBioChem, 2019, v. 20, n. 9, p. 1174, doi. 10.1002/cbic.201800700

By:

Bello, Davide;
Rubanu, Maria Grazia;
Bandaranayaka, Nouchali;
Götze, Jan P.;
Bühl, Michael;
O'Hagan, David

Publication type:

Article

Isolable Phosphanylidene Phosphorane with a Sterically Accessible Two-Coordinate Phosphorus Atom.

Published in:

Angewandte Chemie, 2012, v. 124, n. 40, p. 10297, doi. 10.1002/ange.201204998

By:

Surgenor, Brian A.;
Bühl, Michael;
Slawin, Alexandra M. Z.;
Woollins, J. Derek;
Kilian, Petr

Publication type:

Article

NMR Spectroscopic and Theoretical Analysis of a Spontaneously Formed Lys-Asp Isopeptide Bond.

Published in:

Angewandte Chemie, 2010, v. 122, n. 45, p. 8599, doi. 10.1002/ange.201004340

By:

Hagan, Robert M.;
Björnsson, Ragnar;
McMahon, Stephen A.;
Schomburg, Benjamin;
Braithwaite, Vickie;
Bühl, Michael;
Naismith, James H.;
Schwarz-Linek, Ulrich

Publication type:

Article

Does Perdeuteration Increase the Polarity of Janus Face Cycloalkanes?

Published in:

Helvetica Chimica Acta, 2023, v. 106, n. 2, p. 1, doi. 10.1002/hlca.202200177

By:

Fang, Zeguo;
Yu, Cihang;
Bühl, Michael;
O'Hagan, David

Publication type:

Article

Density Functional Study of Interactions between Fluorinated Cyclohexanes and Arenes.

Published in:

Helvetica Chimica Acta, 2014, v. 97, n. 6, p. 797, doi. 10.1002/hlca.201400049

By:

Cormanich, Rodrigo A.;
Durie, Alastair;
Bjornsson, Ragnar;
Rittner, Roberto;
O'Hagan, David;
Bühl, Michael

Publication type:

Article

Direct synthesis of partially ethoxylated branched polyethylenimine from ethanolamine.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-50403-z

By:

Brodie, Claire N.;
Goodfellow, Alister S.;
Andrews, Matthew J.;
Owen, Aniekan E.;
Bühl, Michael;
Kumar, Amit

Publication type:

Article

The Bromination of Bulky Trialkylphosphane Selenides R2R′PSe (R, R′ = iPr or tBu) Studied by Physical and Computational Methods.

Published in:

European Journal of Inorganic Chemistry, 2006, v. 2006, n. 1, p. 88

By:

Cristian G. Hrib;
Frank Ruthe;
Emma Seppälä;
Michael Bätcher;
Christian Druckenbrodt;
Cathleen Wismach;
Peter G. Jones;
Wolf-W. du Mont;
Vito Lippolis;
Francesco A. Devillanova;
Michael Bühl

Publication type:

Article

Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO2F4(H2O)][NMe4]2·2H2O1,2.

Published in:

Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 818, doi. 10.1139/V08-182

By:

Bühl, Michael

Publication type:

Article

Computational Insights into the Catalytic Mechanism of Is‐PETase: An Enzyme Capable of Degrading Poly(ethylene) Terephthalate.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 70, p. 1, doi. 10.1002/chem.202201728

By:

Shrimpton‐Phoenix, Eugene;
Mitchell, John B. O.;
Bühl, Michael

Publication type:

Article

Synthesis of Polyethyleneimines from the Manganese‐Catalysed Coupling of Ethylene Glycol and Ethylenediamine.

Published in:

Angewandte Chemie, 2023, v. 135, n. 29, p. 1, doi. 10.1002/ange.202306655

By:

Brodie, Claire N.;
Owen, Aniekan E.;
Kolb, Julian S.;
Bühl, Michael;
Kumar, Amit

Publication type:

Article

Rational Design of a Facially Coordinating P,N,N Ligand for Manganese‐Catalysed Enantioselective Hydrogenation of Cyclic Ketones.

Published in:

Angewandte Chemie, 2023, v. 135, n. 3, p. 1, doi. 10.1002/ange.202212479

By:

Oates, Conor L.;
Goodfellow, Alister S.;
Bühl, Michael;
Clarke, Matthew L.

Publication type:

Article

Janus Face All‐cis 1,2,4,5‐tetrakis(trifluoromethyl)‐ and All‐cis 1,2,3,4,5,6‐hexakis(trifluoromethyl)‐ Cyclohexanes.

Published in:

Angewandte Chemie, 2020, v. 132, n. 45, p. 20077, doi. 10.1002/ange.202008662

By:

Yu, Cihang;
Kütt, Agnes;
Röschenthaler, Gerd‐Volker;
Lebl, Tomas;
Cordes, David B.;
Slawin, Alexandra M. Z.;
Bühl, Michael;
O'Hagan, David

Publication type:

Article

NMR spectroscopy: quantum-chemical calculations.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 4, p. 634, doi. 10.1002/wcms.63

By:

Bühl, Michael;
van Mourik, Tanja

Publication type:

Article

Formation of metallacarboxylic acids through Hieber base reaction. A density functional theory study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3915-1

By:

Ahmad, Shahbaz;
Berry, Elisabeth A.;
Boyle, Conor H.;
Hudson, Christopher G.;
Ireland, Oliver W.;
Thompson, Emily A.;
Bühl, Michael

Publication type:

Article

Electrochemically Informed Synthesis: Oxidation versus Coordination of 5,6-Bis(phenylchalcogeno)acenaphthenes.

Published in:

ChemPhysChem, 2013, v. 14, n. 14, p. 3199, doi. 10.1002/cphc.201300678

By:

Knight, Fergus R.;
Randall, Rebecca A. M.;
Roemmele, Tracey L.;
Boeré, René T.;
Bode, Bela E.;
Crawford, Luke;
Bühl, Michael;
Slawin, Alexandra M. Z.;
Woollins, J. Derek

Publication type:

Article

Insights into Uranyl Chemistry from Molecular Dynamics Simulations.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3095, doi. 10.1002/cphc.201100458

By:

Bühl, Michael;
Wipff, Georges

Publication type:

Article

Prediction of a New Delocalised Bonding Motif between Group 15 or Group 16 Atoms.

Published in:

ChemPhysChem, 2011, v. 12, n. 13, p. 2405, doi. 10.1002/cphc.201100423

By:

Bühl, Michael;
Kilian, Petr;
Woollins, J. Derek

Publication type:

Article

Acidity of Uranyl(VI) Hydrate Studied with First-Principles Molecular Dynamics Simulations.

Published in:

ChemPhysChem, 2006, v. 7, n. 11, p. 2290, doi. 10.1002/cphc.200600347

By:

Bühl, Michael;
Kabrede, Hendrik

Publication type:

Article

Rovibrational Corrections to Transition Metal NMR Shielding Constants.

Published in:

ChemPhysChem, 2004, v. 5, n. 3, p. 410, doi. 10.1002/cphc.200300979

By:

Michael Bühl;
Petra Imhof;
Michal Repisky

Publication type:

Article

Zero-Valent Palladium Complexes with Monodentate Nitrogen σ-Donor Ligands ( This work was supported in part (A.M.K., A.L.S., M.L.) by The Netherlands Foundation for Chemical Sciences (CW) with financial aid from the Netherlands Organization for Scientific Research (NWO). M.B. thanks Walter Thiel and the Deutsche Forschungsgemeinschaft for continuous support. The authors thank Prof. Dr. K.-R. Pörschke (Max-Planck-Institut für Kohlenforschung, Mülheim a/d Ruhr, Germany) for carefully reading the manuscript and for several useful suggestions. )

Published in:

Angewandte Chemie, 2003, v. 115, n. 30, p. 3625, doi. 10.1002/ange.200351189

By:

Alexander M. Kluwer;
Cornelis J. Elsevier;
Michael Bühl;
Martin Lutz;
Anthony L. Spek

Publication type:

Article

SERS of Trititanate Nanotubes: Selective Enhancement of Catechol Compounds.

Published in:

ChemistrySelect, 2018, v. 3, n. 28, p. 8338, doi. 10.1002/slct.201801781

By:

Liu, Ruochen;
Morris, Edmund;
Cheng, Xiaorong;
Amigues, Eric;
Lau, Kim;
Kim, Baekman;
Liu, Yuanhang;
Ke, Zhipeng;
Ashbrook, Sharon E.;
Bühl, Michael;
Dawson, Graham

Publication type:

Article

Hydride Abstraction and Deprotonation - an Efficient Route to Low Coordinate Phosphorus and Arsenic Species.

Published in:

European Journal of Inorganic Chemistry, 2016, v. 2016, n. 5, p. 659, doi. 10.1002/ejic.201500948

By:

Taylor, Laurence J.;
Bühl, Michael;
Wawrzyniak, Piotr;
Chalmers, Brian A.;
Woollins, J. Derek;
Slawin, Alexandra M. Z.;
Fuller, Amy L.;
Kilian, Petr

Publication type:

Article

Bridging the Gap: Attractive 3c-4e Interactions in peri-Substituted Acenaphthylenes.

Published in:

European Journal of Inorganic Chemistry, 2014, v. 2014, n. 9, p. 1512, doi. 10.1002/ejic.201301549

By:

Diamond, Louise M.;
Knight, Fergus R.;
Athukorala Arachchige, Kasun S.;
Randall, Rebecca A. M.;
Bühl, Michael;
Slawin, Alexandra M. Z.;
Woollins, J. Derek

Publication type:

Article

Weak Te,Te Interactions through the Looking Glass of NMR Spin-Spin Coupling.

Published in:

Angewandte Chemie International Edition, 2013, v. 52, n. 9, p. 2495, doi. 10.1002/anie.201205998

By:

Bühl, Michael;
Knight, Fergus R.;
Křístková, Anezka;
Malkin Ondík, Irina;
Malkina, Olga L.;
Randall, Rebecca A. M.;
Slawin, Alexandra M. Z.;
Woollins, J. Derek

Publication type:

Article

Isolable Phosphanylidene Phosphorane with a Sterically Accessible Two-Coordinate Phosphorus Atom.

Published in:

Angewandte Chemie International Edition, 2012, v. 51, n. 40, p. 10150, doi. 10.1002/anie.201204998

By:

Surgenor, Brian A.;
Bühl, Michael;
Slawin, Alexandra M. Z.;
Woollins, J. Derek;
Kilian, Petr

Publication type:

Article

NMR Spectroscopic and Theoretical Analysis of a Spontaneously Formed Lys-Asp Isopeptide Bond.

Published in:

Angewandte Chemie International Edition, 2010, v. 49, n. 45, p. 8421, doi. 10.1002/anie.201004340

By:

Hagan, Robert M.;
Björnsson, Ragnar;
McMahon, Stephen A.;
Schomburg, Benjamin;
Braithwaite, Vickie;
Bühl, Michael;
Naismith, James H.;
Schwarz-Linek, Ulrich

Publication type:

Article

The DFT route to NMR chemical shifts.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 91, doi. 10.1002/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C

By:

Bühl, Michael;
Kaupp, Martin;
Malkina, Olga L.;
Malkin, Vladimir G.

Publication type:

Article

Theoretical investigations of NMR chemical shifts and reactivities of oxovanadium(v) compounds.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 2, p. 113, doi. 10.1002/(SICI)1096-987X(19980130)19:2<113::AID-JCC3>3.0.CO;2-X

By:

Bühl, Michael;
Hamprecht, Fred A.

Publication type:

Article

Vinyloxyborane and its isomers. An ab initio study of the C2H5BO potential energy surface, the barrier to 1,3-shifts in β-ketoboranes, and the mechanism of the carbonylation reaction of boranes.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 4, p. 423, doi. 10.1002/jcc.540130405

By:

Ibrahim, Mustafa R.;
Bühl, Michael;
Knab, Reinhard;
Schleyer, Paul Von Rague

Publication type:

Article

Medium Effects on 51V NMR Chemical Shifts: A Density Functional Study.

Published in:

Chemistry - A European Journal, 2001, v. 7, n. 20, p. 4487, doi. 10.1002/1521-3765(20011015)7:20<4487::AID-CHEM4487>3.0.CO;2-G

By:

Bühl, Michael;
Parrinello, Michele

Publication type:

Article

Density-Functional Computation of 99Ru NMR Parameters.

Published in:

Chemistry - A European Journal, 2000, v. 6, n. 17, p. 3272, doi. 10.1002/1521-3765(20000901)6:17<3272::AID-CHEM3272>3.0.CO;2-E

By:

Bühl, Michael;
Gaemers, Sander;
Elsevier, Cornelis J.

Publication type:

Article

Density Functional Calculations of 95Mo NMR Chemical Shifts: Applications to Model Catalysts for Imine Metathesis.

Published in:

Chemistry - A European Journal, 1999, v. 5, n. 12, p. 3514, doi. 10.1002/(SICI)1521-3765(19991203)5:12<3514::AID-CHEM3514>3.0.CO;2-U

By:

Bühl, Michael

Publication type:

Article

The Relation Between Endohedral Chemical Shifts and Local Aromaticities in Fullerenes.

Published in:

Chemistry - A European Journal, 1998, v. 4, n. 4, p. 734, doi. 10.1002/(SICI)1521-3765(19980416)4:4<734::AID-CHEM734>3.0.CO;2-C

By:

Bühl, Michael

Publication type:

Article

Density functional computation of 49Ti NMR chemical shifts.

Published in:

Magnetic Resonance in Chemistry, 2004, v. 42, n. 9, p. 737, doi. 10.1002/mrc.1405

By:

Bühl, Michael;
Mauschick, Frank T.

Publication type:

Article

Selenation/Thionation of α-Amino Acids: Formation and X-ray Structures of Diselenopiperazine and Dithiopiperazine and Related Compounds.

Published in:

European Journal of Organic Chemistry, 2011, v. 2011, n. 16, p. 3067, doi. 10.1002/ejoc.201100226

By:

Hua, Guoxiong;
Fuller, Amy L.;
Bühl, Michael;
Slawin, Alexandra M. Z.;
Woollins, J. Derek

Publication type:

Article

Synthesis of Polyethyleneimines from the Manganese‐Catalysed Coupling of Ethylene Glycol and Ethylenediamine.

Published in:

Angewandte Chemie International Edition, 2023, v. 62, n. 29, p. 1, doi. 10.1002/anie.202306655

By:

Brodie, Claire N.;
Owen, Aniekan E.;
Kolb, Julian S.;
Bühl, Michael;
Kumar, Amit

Publication type:

Article

Rational Design of a Facially Coordinating P,N,N Ligand for Manganese‐Catalysed Enantioselective Hydrogenation of Cyclic Ketones.

Published in:

Angewandte Chemie International Edition, 2023, v. 62, n. 3, p. 1, doi. 10.1002/anie.202212479

By:

Oates, Conor L.;
Goodfellow, Alister S.;
Bühl, Michael;
Clarke, Matthew L.

Publication type:

Article

Janus Face All‐cis 1,2,4,5‐tetrakis(trifluoromethyl)‐ and All‐cis 1,2,3,4,5,6‐hexakis(trifluoromethyl)‐ Cyclohexanes.

Published in:

Angewandte Chemie International Edition, 2020, v. 59, n. 45, p. 19905, doi. 10.1002/anie.202008662

By:

Yu, Cihang;
Kütt, Agnes;
Röschenthaler, Gerd‐Volker;
Lebl, Tomas;
Cordes, David B.;
Slawin, Alexandra M. Z.;
Bühl, Michael;
O'Hagan, David

Publication type:

Article

Isoselenourea‐Catalyzed Enantioselective Pyrazolo‐Heterocycle Synthesis Enabled by Self‐Correcting Amide and Ester Acylation.

Published in:

Angewandte Chemie, 2025, v. 137, n. 19, p. 1, doi. 10.1002/ange.202425305

By:

Prindl, Martha I.;
Westwood, Matthew T.;
Goodfellow, Alister S.;
McKay, Aidan P.;
Cordes, David B.;
Bühl, Michael;
Smith, Andrew D.

Publication type:

Article

Synthesis of Tetra‐Substituted 3‐Hydroxyphthalide Esters by Isothiourea‐Catalysed Acylative Dynamic Kinetic Resolution.

Published in:

Angewandte Chemie, 2024, v. 136, n. 37, p. 1, doi. 10.1002/ange.202402909

By:

Agrawal, Shubham K.;
Majhi, Pankaj K.;
Goodfellow, Alister S.;
Tak, Raj K.;
Cordes, David B.;
McKay, Aidan P.;
Kasten, Kevin;
Bühl, Michael;
Smith, Andrew D.

Publication type:

Article

Vibrational corrections to geometries of transition metal complexes from density functional theory.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1531, doi. 10.1002/jcc.20678

By:

Waller, Mark P.;
Bühl, Michael

Publication type:

Article

Theoretical study of a vanadate peptide complex.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1254, doi. 10.1002/(SICI)1096-987X(199909)20:12<1254::AID-JCC5>3.0.CO;2-F

By:

Bühl, Michael

Publication type:

Article

Density Functional Theory Study of Pd Aggregation on a Pyridine‐Terminated Self‐Assembled Monolayer.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 46, p. 10555, doi. 10.1002/chem.202001242

By:

Yao, Zhen;
Buck, Manfred;
Bühl, Michael

Publication type:

Article

Design of a Highly Active Pd Catalyst with P,N Hemilabile Ligands for Alkoxycarbonylation of Alkynes and Allenes: A Density Functional Theory Study.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 50, p. 11625, doi. 10.1002/chem.201902402

By:

Ahmad, Shahbaz;
Bühl, Michael

Publication type:

Article

Benzylic Functionalisation of Phenyl all‐cis‐2,3,5,6‐Tetrafluorocyclohexane Provides Access to New Organofluorine Building Blocks.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 50, p. 13290, doi. 10.1002/chem.201802166

By:

Bykova, Tetiana;
Al‐maharik, Nawaf;
Slawin, Alexandra M. Z.;
Bühl, Michael;
Lebl, Tomas;
O'hagan, David

Publication type:

Article

Mechanism of the Catalytic Carboxylation of Alkylboronates with CO2 Using Ni−NHC Complexes: A DFT Study.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 59, p. 14954, doi. 10.1002/chem.201703567

By:

Delarmelina, Maicon;
Marelli, Enrico;
de M. Carneiro, José Walkimar;
Nolan, Steven P.;
Bühl, Michael

Publication type:

Article

The Synthesis and Evaluation of Fluoro-, Trifluoromethyl-, and Iodomuscimols as GABA Agonists.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 45, p. 10848, doi. 10.1002/chem.201701443

By:

Abdul Manan, Mohd Abdul Fatah;
Cordes, David B.;
Slawin, Alexandra M. Z.;
Bühl, Michael;
Liao, Vivian W. Y.;
Chua, Han. C.;
Chebib, Mary;
O'Hagan, David

Publication type:

Article

Zero-Valent Palladium Complexes with Monodentate Nitrogen σ-Donor Ligands ( This work was supported in part (A.M.K., A.L.S., M.L.) by The Netherlands Foundation for Chemical Sciences (CW) with financial aid from the Netherlands Organization for Scientific Research (NWO). M.B. thanks Walter Thiel and the Deutsche Forschungsgemeinschaft for continuous support. The authors thank Prof. Dr. K.-R. Pörschke (Max-Planck-Institut für Kohlenforschung, Mülheim a/d Ruhr, Germany) for carefully reading the manuscript and for several useful suggestions. )

Published in:

Angewandte Chemie International Edition, 2003, v. 42, n. 30, p. 3501, doi. 10.1002/anie.200351189

By:

Alexander M. Kluwer;
Cornelis J. Elsevier;
Michael Bühl;
Martin Lutz;
Anthony L. Spek

Publication type:

Article

Nanoscopic Pt Colloids in the 'Embryonic State'.

Published in:

Angewandte Chemie International Edition, 2002, v. 41, n. 21, p. 4041, doi. 10.1002/1521-3773(20021104)41:21<4041::AID-ANIE4041>3.0.CO;2-3

By:

Angermund, Klaus;
Bühl, Michael;
Dinjus, Eckhard;
Endruschat, Uwe;
Gassner, Franz;
Haubold, Heinz-Günter;
Hormes, Josef;
Köhl, Gesa;
Mauschick, Frank Thomas;
Modrow, Hartwig;
Mörtel, Reinhard;
Mynott, Richard;
Tesche, Bernd;
Vad, Thomas;
Waldöfner, Norbert;
Bönnemann, Helmut

Publication type:

Article

Remarkably Large Geometry Dependence of 57Fe NMR Chemical Shifts.

Published in:

Angewandte Chemie International Edition, 2002, v. 41, n. 13, p. 2312, doi. 10.1002/1521-3773(20020703)41:13<2312::AID-ANIE2312>3.0.CO;2-P

By:

Bühl, Michael;
Mauschick, Frank T.;
Terstegen, Frank;
Wrackmeyer, Bernd

Publication type:

Article