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Chemistry

D-Index
61
Citations
15495
World Ranking
9151
National Ranking
517

Overview

Michael Bühl is affiliated with the University of St Andrews in the United Kingdom. Their research spans primarily across the fields of Materials Science and Chemistry, with a significant proportion of their work focusing on Materials Chemistry. Other subfields include Organic Chemistry, Inorganic Chemistry, Process Chemistry and Technology, and Biomedical Engineering.

Their research contributions emphasize several main topics, which include:

  • Crystallization and Solubility Studies
  • X-ray Diffraction in Crystallography
  • Asymmetric Hydrogenation and Catalysis
  • Carbon Dioxide Utilization in Catalysis
  • Organometallic Complex Synthesis and Catalysis
  • Metal-Organic Frameworks: Synthesis and Applications
  • Surface Chemistry and Catalysis

Michael Bühl has published extensively in various scientific journals, with frequent publications appearing in:

  • The Cambridge Structural Database
  • Physical Chemistry Chemical Physics
  • Angewandte Chemie International Edition
  • Molecules
  • Inorganic Chemistry

Their recent notable papers include:

  • Manganese-Catalyzed Dehydrogenative Synthesis of Urea Derivatives and Polyureas (2022) in ACS Catalysis
  • Rational Design of a Facially Coordinating P,N,N Ligand for Manganese-Catalysed Enantioselective Hydrogenation of Cyclic Ketones (2022) in Angewandte Chemie International Edition
  • Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study (2021) in Molecules
  • Ligand electronic fine-tuning and its repercussion on the photocatalytic activity and mechanistic pathways of the copper-photocatalysed aza-Henry reaction (2020) in Catalysis Science & Technology
  • First experimental evidence for a bis-ethene chromium(I) complex forming from an activated ethene oligomerization catalyst (2020) in Science Advances

Collaborations have been an important part of their research, with frequent co-authors including Alexandra M. Z. Slawin, David B. Cordes, J. Derek Woollins, Petr Kilián, and Cameron L. Carpenter-Warren.

Best Publications

  • Calculation of NMR and EPR parameters : theory and applications

    Martin Kaupp;Michael Bühl;Vladimir G. Malkin

  • Geometries of Transition-Metal Complexes from Density-Functional Theory

    Michael Bühl;Hendrik Kabrede

  • Spherical aromaticity of fullerenes.

    Michael Bühl;Andreas Hirsch

  • Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory.

    Michael Bühl;Christoph Reimann;Dimitrios A. Pantazis;Thomas Bredow

  • Synthesis, characterization, and reactivity of monomeric, arylpalladium halide complexes with a hindered phosphine as the only dative ligand

    James P. Stambuli;Michael Bühl;John F. Hartwig

  • Synthesis, structure, theoretical studies, and Ligand exchange reactions of monomeric, T-shaped arylpalladium(II) halide complexes with an additional, weak agostic interaction

    James P Stambuli;Christopher D Incarvito;Michael Bühl;John F Hartwig

  • The DFT route to NMR chemical shifts

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

  • Density functional theory across chemistry, physics and biology

    Tanja van Mourik;Michael Bühl;Marie-Pierre Gaigeot

  • Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride.

    Michael Bühl;Alain Chaumont;Rachel Schurhammer;Georges Wipff

  • Mechanism of olefin metathesis with catalysis by ruthenium carbene complexes: density functional studies on model systems.

    Sergei F. Vyboishchikov;Michael Bühl;Walter Thiel

  • Hydrogen generation from alcohols catalyzed by ruthenium-triphenylphosphine complexes: multiple reaction pathways.

    Nicolas Sieffert;Michael Bühl

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

    Michael Bühl

  • Photoswitchable catalysts: correlating structure and conformational dynamics with reactivity by a combined experimental and computational approach.

    Ragnar S. Stoll;Maike V. Peters;Andreas Kuhn;Sven Heiles

  • Density functional computations of transition metal NMR chemical shifts: dramatic effects of Hartree-Fock exchange

    Michael Bühl

  • Noncovalent interactions in a transition-metal triphenylphosphine complex: a density functional case study.

    Nicolas Sieffert;Michael Bühl

  • Medium effects on 51V NMR chemical shifts: a density functional study.

    Michael Bühl;Michele Parrinello

  • Effect of hydration on coordination properties of uranyl(VI) complexes. A first-principles molecular dynamics study.

    Michael Bühl;Hendrik Kabrede;Romain Diss;Georges Wipff

  • Coordination environment of aqueous uranyl(VI) ion.

    Michael Bühl;Romain Diss;Georges Wipff

  • Decisive electron correlation effects on computed boron-11 and carbon-13 NMR chemical shifts. Application of the GIAO-MP2 method to boranes and carbaboranes

    Michael Buhl;Juergen Gauss;Matthias Hofmann;Paul v. R. Schleyer

  • Ab Initio Computation of 77Se NMR Chemical Shifts with the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods

    Michael Bühl;Walter Thiel;U. Fleischer;W. Kutzelnigg

Frequent Co-Authors

Alexandra M. Z. Slawin
Alexandra M. Z. Slawin University of St Andrews
J. Derek Woollins
J. Derek Woollins University of St Andrews
Paul v. R. Schleyer
Paul v. R. Schleyer University of Georgia
Walter Thiel
Walter Thiel Max Planck Society
David O'Hagan
David O'Hagan University of St Andrews
David B. Cordes
David B. Cordes University of St Andrews
Georges Wipff
Georges Wipff Centre national de la recherche scientifique, CNRS
Roland Boese
Roland Boese University of Duisburg-Essen
Sharon E. Ashbrook
Sharon E. Ashbrook University of St Andrews
Martin Kaupp
Martin Kaupp Technical University of Berlin

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