M. Bühl

发表

51V NMR chemical shifts calculated from QM/MM models of peroxo forms of vanadium haloperoxidases.

M. Waller, W. Thiel, K. Geethalakshmi, 2009, The journal of physical chemistry. B.

Origin of the Diastereoselectivity of the Heterogeneous Hydrogenation of a Substituted Indolizine

M. Bühl, R. Cormanich, Lucas A. Zeoly, 2020, The Journal of organic chemistry.

NMR Spectroscopy: Quantum‐Chemical Calculations

M. Bühl, T. Mourik, 2013 .

Calculation of NMR and EPR parameters : theory and applications

M. Bühl, M. Kaupp, V. G. Malkin, 2004 .

NMR spectroscopy: quantum‐chemical calculations

T. van Mourik, M. Bühl, 2011 .

Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications

M. Bühl, M. Kaupp, 2009 .

Chapter 3 DFT Computations of Transition-Metal Chemical Shifts

M. Bühl, 2008 .

Experimental investigations and ab initio studies of selenium(II) dialkanethiolates, Se(SR)2.

D. Schollmeyer, M. Bühl, N. Mitzel, 2004, Dalton transactions.

Computations of 57Fe-NMR Chemical Shifts with the SOS-DFPT Method

M. Bühl, O. Malkina, V. G. Malkin, 1996 .

Accurate computations of 77Se NMR chemical shifts with the GIAO-CCSD method

J. Gauss, J. Stanton, M. Bühl, 1995 .

Even more reliable NMR chemical shift computations by the GIAO-MP2 method

J. Gauss, P. Schleyer, M. Bühl, 1993 .

Understanding a Hydroformylation Catalyst that Produces Branched Aldehydes from Alkyl Alkenes.

A. Slawin, M. Bühl, M. Clarke, 2017, Journal of the American Chemical Society.

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

M. Bühl, N. Sieffert, 2009, Inorganic chemistry.

Dealkanative Main Group Couplings across the peri-Gap.

A. Slawin, M. Bühl, J. Walton, 2017, Journal of the American Chemical Society.

The activation of Woollins' reagent. Isolation of pyridine stabilised PhPSe2.

A. Slawin, M. Bühl, D. Cordes, 2014, Chemical communications.

Ligand electronic fine-tuning and its repercussion on the photocatalytic activity and mechanistic pathways of the copper-photocatalysed aza-Henry reaction

A. Slawin, R. Dickson, M. Bühl, 2020, Catalysis Science & Technology.

Helium and Lithium NMR Chemical Shifts of Endohedral Fullerene Compounds: An ab Initio Study

P. Schleyer, W. Thiel, M. Saunders, 1994 .

Particularly strong C-H···π interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane.

M. Bühl, R. Cormanich, D. O'Hagan, 2015, Physical chemistry chemical physics : PCCP.

Mechanism of alkyne alkoxycarbonylation at a Pd catalyst with P,N hemilabile ligands: a density functional study.

M. Bühl, D. Cole-Hamilton, L. Crawford, 2014, Chemistry.

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

F. Hamprecht, M. Bühl, 1998, J. Comput. Chem..

The 3He NMR spectra of a [60]fullerene cation and some arylated [60]fullerenes

M. Saunders, P. Birkett, M. Bühl, 1999 .

Density Functional Theory Study of Benzene Adsorption on Small Pd and Pt Clusters

M. Bühl, D. Aranda, J. Carneiro, 2007 .

Palladium-catalysed alkyne alkoxycarbonylation with P,N-chelating ligands revisited: a density functional theory study.

M. Bühl, Shahbaz Ahmad, P. Pringle, 2019, Physical chemistry chemical physics : PCCP.

Geminally Substituted Tris(acenaphthyl) and Bis(acenaphthyl) Arsines, Stibines, and Bismuthine: A Structural and Nuclear Magnetic Resonance Investigation.

A. Slawin, M. Bühl, T. Lebl, 2016, Inorganic Chemistry.

Understanding the conformational behaviour of Ac-Ala-NHMe in different media. A joint NMR and DFT study.

M. Bühl, R. Cormanich, R. Rittner, 2015, Organic & biomolecular chemistry.

Synthetic and structural study of the coordination chemistry of a peri-backbone-supported phosphino-phosphonium salt.

A. Slawin, M. Bühl, Laurence J. Taylor, 2014, Inorganic chemistry.

Reactivity profile of a peri-substitution-stabilized phosphanylidene-phosphorane: synthetic, structural, and computational studies.

A. Slawin, M. Bühl, J. Woollins, 2014, Inorganic chemistry.

Sterically Crowded Tin Acenaphthenes

A. Slawin, M. Bühl, J. Woollins, 2012 .

Oxygen exchange in uranyl hydroxide via two "nonclassical" ions.

G. Schreckenbach, M. Bühl, 2010, Inorganic chemistry.

Water versus acetonitrile coordination to uranyl. Density functional study of cooperative polarization effects in solution.

M. Bühl, G. Wipff, A. Chaumont, 2011, Inorganic chemistry.

Density functional computation of 55Mn NMR parameters

M. Bühl, 2002 .

Conjugated, rigidified bibenzimidazole ancillary ligands for enhanced photoluminescence quantum yields of orange/red-emitting iridium(iii) complexes.

A. Slawin, M. Bühl, E. Zysman‐Colman, 2019, Dalton transactions.

SERS of Trititanate Nanotubes: Selective Enhancement of Catechol Compounds

S. Ashbrook, Xiaorong Cheng, M. Bühl, 2018, ChemistrySelect.

Palladium-catalysed methoxycarbonylation of ethene with bidentate diphosphine ligands: a density functional theory study.

M. Bühl, Shahbaz Ahmad, L. Crawford, 2020, Physical chemistry chemical physics : PCCP.

Design of a highly active Pd Catalyst with P,N Hemilabile Ligands for alkoxycarbonylation of alkynes and allenes: a density functional theory study.

M. Bühl, Shahbaz Ahmad, 2019, Chemistry.

α- and β-Lapachone Isomerization in Acidic Media: Insights from Experimental and Implicit/Explicit Solvation Approaches.

M. Bühl, V. Ferreira, M. D. de Moraes, 2018, ChemPlusChem.

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

A. Slawin, M. Bühl, T. Bykova, 2018, Chemistry.

Modelling uranyl chemistry in liquid ammonia from density functional theory.

Amol Thakkar, M. Bühl, N. Sieffert, 2018, Chemical communications.

Isomerisation versus carbonylative pathways in the hydroxy-carbonylation, methoxy-carbonylation, and amino-carbonylation of N-tosyl-3-pyrroline

M. Bühl, M. Clarke, J. Fuentes, 2016 .

Uncovering the Mechanism of Homogeneous Methyl Methacrylate Formation with P,N Chelating Ligands and Palladium: Favored Reaction Channels and Selectivities

M. Bühl, D. Cole-Hamilton, L. Crawford, 2015 .

Calculations of One-Electron Redox Potentials of Oxoiron(IV) Porphyrin Complexes.

M. Bühl, Ludovic Castro, L. Castro, 2014, Journal of chemical theory and computation.

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

W. Kutzelnigg, W. Thiel, M. Bühl, 1995 .

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

M. Bühl, 1999 .

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

S. Hecht, M. Bühl, C. Thiele, 2009, Journal of the American Chemical Society.

Synthesis and elaboration of all-cis-1,2,4,5-tetrafluoro-3-phenylcyclohexane: a polar cyclohexane motif.

Rodrigo A. Cormanich, A. Slawin, M. Bühl, 2014, Chemistry.

Structure-directing effects in (110)-layered hybrid perovskites containing two distinct organic moieties.

P. Lightfoot, A. Slawin, I. Samuel, 2019, Chemical communications.

Synthesis of aryl α,α-difluoroethyl thioethers a novel structure motif in organic chemistry, and extending to aryl α,α-difluoro oxyethers.

M. Bühl, N. Al-Maharik, D. O'Hagan, 2018, Organic & biomolecular chemistry.

A comparative theoretical study of the allyl alkali metals

P. Schleyer, Yundong Wu, M. Bühl, 1991 .

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

A. Slawin, M. Bühl, P. Wawrzyniak, 2016 .

Polar alicyclic rings: synthesis and structure of all cis-1,2,3,4-tetrafluorocyclopentane.

A. Slawin, M. Bühl, N. Al-Maharik, 2016, Chemical communications.

Trapping atmospheric CO2 with gold.

A. Slawin, S. Nolan, M. Bühl, 2014, Chemical communications.

Accommodation of Lattice Mismatch in a Thiol Self-Assembled Monolayer

N. Champness, M. Bühl, Dorothée Lahaye, 2013 .

Dissociation of water during formation of anodic aluminum oxide.

Z. Su, Wuzong Zhou, M. Bühl, 2009, Journal of the American Chemical Society.

103Rh Chemical Shifts in Complexes Bearing Chelating Bidentate Phosphine Ligands

W. Leitner, E. Dinjus, M. Bühl, 1999 .

Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12−: its monoiodo derivatives with and without C5v symmetry

A. Růžička, M. Bühl, J. Holub, 2013, Structural Chemistry.

51V NMR chemical shifts from quantum-mechanical/molecular-mechanical models of vanadium bromoperoxidase.

M. Waller, K. Geethalakshmi, M. Bühl, 2008, The journal of physical chemistry. B.

The structure and dynamics of cationic zirconocene complexes with phenyl coordination

M. Bühl, J. Saßmannshausen, 2001 .

Steric and Electronic Effects on the 103Rh NMR Chemical Shifts of RhI(cyclooctadiene) Compounds Bearing N‐Donor Ligands

M. Bühl, C. J. Elsevier, J. Ernsting, 1999 .

2,4-Ethanotetraborane derivatives. 3.[1] determination of the molecular structure of 2,4-(t-butylethano)tetraborane(10), 2,4-(ButCHCH2)B4H8, in the gas phase by electron diffraction

H. Robertson, M. Bühl, D. Rankin, 1998 .

The gold(i)-catalysed protodecarboxylation mechanism.

S. Nolan, M. Bühl, L. Crawford, 2015, Chemistry.

Fluorinated cyclopropanes: synthesis and chemistry of the aryl α,β,β-trifluorocyclopropane motif.

A. Slawin, M. Bühl, N. Al-Maharik, 2018, Chemical communications.

The 3He NMR spectra of C60F18 and C60F36; the parallel between hydrogenation and fluorination

M. Saunders, O. Boltalina, M. Bühl, 1999 .

Phosphorus-Bismuth Peri-Substituted Acenaphthenes: A Synthetic, Structural, and Computational Study.

A. Slawin, S. Ashbrook, M. Bühl, 2020, Inorganic chemistry.

Electrochemically informed synthesis: oxidation versus coordination of 5,6-bis(phenylchalcogeno)acenaphthenes.

A. Slawin, M. Bühl, R. Boere, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Synthetic, structural, NMR, and computational study of a geminally bis(peri-substituted) tridentate phosphine and its chalcogenides and transition-metal complexes.

A. Slawin, M. Bühl, T. Lebl, 2013, Inorganic chemistry.

1,2-diphosphaacenaphthene 1,2-dications: synthetic, stereochemical and computational study of the stabilising role of naphthalene-1,8-diyl backbone.

A. Slawin, M. Bühl, T. Lebl, 2011, Chemistry.

Homodiboriranides : the simplest negatively charged homoaromatic compounds

P. Schleyer, W. Massa, M. Bühl, 1992 .

The Relation Between Endohedral Chemical Shifts and Local Aromaticities in Fullerenes

M. Bühl, 1998 .

Stereoelectronic interactions and the one-bond C-F coupling constant in sevoflurane.

M. Bühl, R. Cormanich, D. O'Hagan, 2012, The journal of physical chemistry. A.

1,2-Difluoroethane: the angular dependance on 1J(CF) coupling constants is independent of hyperconjugation.

M. Bühl, D. O'Hagan, M. P. Freitas, 2012, Chemical communications.

Introduction: The Quantum Chemical Calculation of NMR and EPR Parameters

M. Bühl, M. Kaupp, V. G. Malkin, 2004 .

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

P. Schleyer, M. Bühl, M. Hofmann, 1993 .

Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications

M. Bühl, M. Kaupp, 2009 .

Vanadium-51 NMR

D. Rehder, T. Polenova, M. Bühl, 2007 .

NMR of Transition Metal Compounds

M. Bühl, 2004 .

Automated chemical crystallography.

A. Slawin, Yang Li, L. Scott-Hayward, 2010, Journal of the American Chemical Society.

Structure of (E)-3,4-dibromotetrahydrothiophene 1,1-dioxide, C4H6Br2SO2, as determined in the gas phase by electron diffraction, in the crystalline phase at 150 K by X-ray diffraction and by ab initio computations

H. Robertson, A. Blake, M. Bühl, 1995 .

Large Hyperconjugative and Inductive Effects on CCX Bond Angles (X = Main‐Group Element): The Crystal Structure of Triethylborane and Ab Initio Investigations

P. Schleyer, M. Bühl, N. Hommes, 1992 .

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

A. Slawin, G. Röschenthaler, M. Bühl, 2020, Angewandte Chemie.

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

A. Slawin, G. Röschenthaler, M. Bühl, 2020, Angewandte Chemie.

SUBSTITUENT EFFECTS ON 103RH NMR CHEMICAL SHIFTS AND REACTIVITIES. A DENSITY FUNCTIONAL STUDY

M. Bühl, 1997 .

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

A. Slawin, M. Bühl, D. O'Hagan, 2017, Chemistry.

On the rate-determining step and the ligand electronic effects in rhodium catalysed hydrogenation of enamines and the hydroaminomethylation of alkenes

M. Bühl, P. Wawrzyniak, M. Clarke, 2011 .

Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(ii) complexes.

D. Dawson, S. Ashbrook, M. Bühl, 2017, Chemical communications.

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

M. Bühl, G. Wipff, A. Chaumont, 2005, The journal of physical chemistry. B.

Density functional study of protonated formylmetallocenes

A. Šarić, M. Bühl, Valerije Vrček, 2008 .

Structure and Dynamics of Iron Pentacarbonyl

M. W. George, M. Bühl, P. Portius, 2019, Organometallics.

Infrared Dynamics of Iron Carbonyl Diene Complexes.

M. Bühl, J. J. Turner, 2018, The journal of physical chemistry. A.

Rovibrational corrections to transition metal NMR shielding constants.

P. Imhof, M. Bühl, M. Repiský, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structure, Dynamics, and Magnetic Shieldings of Permanganate Ion in Aqueous Solution. A Density Functional Study

M. Bühl, 2002 .

Theoretical Studies of Vanadium Complexes: Reactivities and 51V NMR Chemical Shifts in Solution

P. Imhof, M. Bühl, R. Schurhammer, 2005 .

Gas-phase molecular structures of bis(chloromethylsilyl)amine and bis(chloromethylsilyl)methylamine by electron diffraction and ab initio calculations; experimental support for n(N)–σ*(Si–Cl) hyperconjugation‡

H. Robertson, W. Thiel, M. Bühl, 1998 .

Insights into uranyl chemistry from molecular dynamics simulations.

M. Bühl, G. Wipff, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations.

M. Bühl, G. Wipff, N. Sieffert, 2014, Dalton transactions.

An Analysis of the Bonding Properties of Benz[a]azulene by X‐Ray, NMR, and Computational Studies

D. Nanz, M. Bühl, W. Koźmiński, 1996 .

CORRELATION BETWEEN 51V NMR CHEMICAL SHIFT AND REACTIVITY OF OXOVANADIUM(V) CATALYSTS FOR ETHYLENE POLYMERIZATION

M. Bühl, 1998 .

Synthetic and computational study of geminally bis(supermesityl) substituted phosphorus compounds.

A. Slawin, M. Bühl, Rebecca A. M. Randall, 2013, Dalton transactions.

Molecular dynamics of a vanadate-dipeptide complex in aqueous solution.

M. Bühl, 2005, Inorganic chemistry.

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

C. Incarvito, M. Bühl, J. Hartwig, 2004, Journal of the American Chemical Society.

On the mechanism of olefin polymerisation with titanium β-diketonato complexes. A model density functional study

M. Bühl, Frank T. Mauschick, 2002 .

First experimental evidence for a bis-ethene chromium(I) complex forming from an activated ethene oligomerization catalyst.

N. Bell, M. Bühl, D. Cole-Hamilton, 2020, Science advances.

The structure of phenylsulfanylacetylene, PhSCCH, as determined in the gas phase by electron diffraction, in the crystalline phase at 150 K by X-ray diffraction and by ab initio computations

H. Robertson, A. Blake, M. Bühl, 1994 .

On the importance of decarbonylation as a side-reaction in the ruthenium-catalysed dehydrogenation of alcohols: a combined experimental and density functional study.

M. Bühl, D. Cole-Hamilton, N. Sieffert, 2014, Chemistry.

Fluxional processes in diamagnetic and paramagnetic allyl dicarbonyl and 2-methylallyl dicarbonyl molybdenum histidinato complexes as revealed by spectroscopic data and density functional calculations.

M. Bühl, E. Bill, N. Metzler‐Nolte, 2002, Chemistry.

Density-functional study of vanadate-glycylserine isomers.

M. Bühl, 2000, Journal of inorganic biochemistry.

Isothiourea-Catalyzed Enantioselective Michael Addition of Malonates to α,β-Unsaturated Aryl Esters

A. Slawin, M. Bühl, Andrew D. Smith, 2022, Organic letters.

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

P. Schleyer, M. Bühl, Reinhard Knab, 1992 .

Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study

M. Bühl, Alister S Goodfellow, Alister S. Goodfellow, 2021, Molecules.

A density functional study on the formation of stereoerrors in the stereoselective propene polymerization with zirconocene catalysts

W. Thiel, M. Bühl, J. Lohrenz, 1999 .

Synthetic and structural studies of 1-halo-8-(alkylchalcogeno)naphthalene derivatives.

A. Slawin, M. Bühl, J. Woollins, 2010, Chemistry.

The Preparation and Structure of [Pt(S2N2){P(OR)nR′3–n}2] and [Pt(SeSN2){P(OMe)nPh3–n}2] (n = 0–3)

A. Slawin, M. Bühl, P. Waddell, 2010 .

Solvation Effects on Geometry and Chemical Shifts. An Ab Initio/IGLO Reconciliation of Apparent Experimental Inconsistencies on H3B · NH3

T. Steinke, P. Schleyer, M. Bühl, 1991 .

Azadiboriridine‐Borane: a Non‐Classical Acid‐Base Adduct

P. Schleyer, M. Bühl, R. Boese, 1990 .

On the Nature of Pyrazolylborane. An Ab Initio/IGLO/NMR Study

P. Schleyer, M. Bühl, 1990 .

NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study.

D. Dawson, S. Ashbrook, M. Bühl, 2019, Solid state nuclear magnetic resonance.

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

M. Bühl, J. Hartwig, J. Stambuli, 2002, Journal of the American Chemical Society.

Manganese-Catalyzed Dehydrogenative Synthesis of Urea Derivatives and Polyureas

M. Bühl, A. Owen, A. Preiss, 2022, ACS Catalysis.

Manganese Catalysed Dehydrogenative Synthesis of Urea Derivatives and Polyureas

M. Bühl, A. Owen, Chang Gao, 2021 .

Organofluorine chemistry: Difluoromethylene motifs spaced 1,3 to each other imparts facial polarity to a cyclohexane ring

A. Slawin, M. Bühl, D. O'Hagan, 2016, Beilstein journal of organic chemistry.

Sterically crowded peri-substituted naphthalene phosphines and their PV derivatives.

A. Slawin, M. Bühl, J. Woollins, 2010, Chemistry.

Density functional computation of 49Ti NMR chemical shifts

M. Bühl, Frank T. Mauschick, 2004, Magnetic resonance in chemistry : MRC.

A Study of Through-Space and Through-Bond JPP Coupling in a Rigid Nonsymmetrical Bis(phosphine) and Its Metal Complexes.

A. Slawin, M. Bühl, O. Malkina, 2018, Inorganic chemistry.

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

M. Bühl, N. Sieffert, 2010, Journal of the American Chemical Society.

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

M. Bühl, D. Cole-Hamilton, Shahbaz Ahmad, 2020 .

Nanoscopic Pt colloids in the "embryonic state".

E. Dinjus, H. Bönnemann, M. Bühl, 2002, Angewandte Chemie.

Substituent effects on 61Ni NMR chemical shifts.

M. Bühl, R. Herges, D. Peters, 2009, Dalton transactions.

Geometrically enforced donor-facilitated dehydrocoupling leading to an isolable arsanylidine-phosphorane.

A. Slawin, M. Bühl, Brian A. Chalmers, 2014, Journal of the American Chemical Society.

Rhodium(III) and iridium(III) half-sandwich complexes with tertiary arsine and stibine ligands

A. Slawin, M. Bühl, J. Woollins, 2015 .

Zero-valent palladium complexes with monodentate nitrogen sigma-donor ligands.

A. Spek, M. Lutz, M. Bühl, 2003, Angewandte Chemie.

Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei.

M. Bühl, M. Kaupp, C. Schattenberg, 2021, Journal of chemical theory and computation.

Fluorine in fragrances: exploring the difluoromethylene (CF2) group as a conformational constraint in macrocyclic musk lactones.

Rodrigo A. Cormanich, A. Slawin, M. Bühl, 2016, Organic & biomolecular chemistry.

Synthetic and structural studies of 1,8-chalcogen naphthalene derivatives.

A. Slawin, M. Bühl, J. Woollins, 2010, Chemistry.

An electron diffraction, ab initio and vibrational spectroscopic study of 1,2-di-tert-butyldisilane

H. Robertson, M. Bühl, D. Rankin, 1995 .

Theory Predicts Anchimeric Assistance in Olefin Polymerization with Imidovanadium(V) Model Catalysts

M. Bühl, 1999 .

Thermal effects and vibrational corrections to transition metal NMR chemical shifts.

M. Bühl, Sonja Grigoleit, 2004, Chemistry.

Density functional study of catalytic silane alcoholysis at a [Fe(Cp)(CO)(PR3)]+ center

M. Bühl, Frank T. Mauschick, 2003 .

Computational NMR Spectroscopy of Transition-Metal/Nitroimidazole Complexes: Theoretical Investigation of Potential Radiosensitizers

J. D. Figueroa-Villar, T. Ramalho, M. Bühl, 2005 .

Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study.

D. Dawson, S. Ashbrook, M. Bühl, 2016, Chemistry.

Computational thermochemistry of iron–platinum carbonyl clusters

M. Bühl, P. André, H. Früchtl, 2011 .

Weak Te, Te Interactions through the Looking Glass of NMR Spin–Spin Coupling**

A. Slawin, M. Bühl, O. Malkina, 2013, Angewandte Chemie.

The Role of Metal Hydroxide Complexes in Late Transition Metal‐Mediated Transmetalation Reaction: The Case of Gold

A. Slawin, S. Nolan, M. Bühl, 2012 .

Hyperconjugation Is the Source of Helicity in Perfluorinated n-Alkanes.

M. Bühl, R. Cormanich, D. O'Hagan, 2017, Angewandte Chemie.

peri-Substituted Phosphino-Phosphonium Salts: Synthesis and Reactivity

A. Slawin, M. Bühl, P. Kilian, 2013 .

Synthetic and Structural Study of peri-Substituted Phosphine-Arsines

A. Slawin, M. Bühl, J. Woollins, 2021, Molecules.

Bridging (Thionylimido)metal Complexes.

A. Slawin, M. Bühl, D. Cordes, 2021, Inorganic chemistry.

Computational study of structures and properties of metallaboranes: cobalt bis(dicarbollide).

J. Macháček, M. Bühl, D. Hnyk, 2005, Chemistry.

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

Cristian G. Hrib, M. Bühl, V. Lippolis, 2006 .

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

A. Slawin, M. Bühl, J. Woollins, 2012, Angewandte Chemie.

Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes.

M. Bühl, Shahbaz Ahmad, 2021, Physical chemistry chemical physics : PCCP.

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

Michael Bühl, Mark P Waller, M. Waller, 2007, Journal of chemical theory and computation.

Water versus acetonitrile coordination to uranyl. Effect of chloride ligands.

M. Bühl, G. Wipff, A. Chaumont, 2012, Inorganic chemistry.

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

Walter Thiel, Michael Bühl, W. Thiel, 2002, Chemistry.

Conformational dependence of through-space tellurium-tellurium spin-spin coupling in peri-substituted bis(tellurides).

A. Slawin, S. Ashbrook, M. Bühl, 2015, Chemistry.

Probing interactions through space using spin-spin coupling.

A. Slawin, S. Ashbrook, M. Bühl, 2014, Dalton transactions.

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

A. Slawin, M. Bühl, J. Woollins, 2014 .

Noncovalent interactions in peri-substituted chalconium acenaphthene and naphthalene salts: a combined experimental, crystallographic, computational, and solid-state NMR study.

A. Slawin, S. Ashbrook, J. Griffin, 2012, Inorganic chemistry.

Exploring hypervalency and three-centre, four-electron bonding interactions: reactions of acenaphthene chalcogen donors and dihalogen acceptors.

A. Slawin, M. Bühl, J. Woollins, 2012, Dalton transactions.

Onset of three-centre, four-electron bonding in peri-substituted acenaphthenes: a structural and computational investigation.

A. Slawin, M. Bühl, D. Cordes, 2012, Dalton transactions.

Spherical aromaticity of fullerenes.

A. Hirsch, M. Bühl, M Bühl, 2001, Chemical reviews.

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

M. Bühl, Shahbaz Ahmad, Elisabeth A. Berry, 2019, Journal of Molecular Modeling.

Azacarbaborane chemistry. Butyl nitrite synthesis of the new eight-, nine- and ten-vertex azacarbaboranes exo- and endo-7-CH3-hypho-7,8-NCB6H11, nido-6,8,9-NC2B7H10, arachno-6,5,9-NC2B7H12 and arachno-6,5,10-C2NB7H12

T. Jelínek, J. Kennedy, M. Bühl, 2003 .

On the Mechanism and Stereoselectivity of the Copper(I)‐Catalyzed Cyclopropanation of Olefins − A Combined Experimental and Density Functional Study

Michael Müller, F. Löffler, Frank Terstegen, 2001 .

51V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase.

Dongqi Wang, M. Waller, W. Thiel, 2007, Chemistry.

Binding modes of oxalate in UO2(oxalate) in aqueous solution studied with first-principles molecular dynamics simulations. Implications for the chelate effect.

M. Bühl, I. Grenthe, 2011, Dalton Transactions.

Structural, spectroscopic and computational examination of the dative interaction in constrained phosphine-stibines and phosphine-stiboranes.

A. Slawin, M. Bühl, Brian A. Chalmers, 2015, Chemistry.

Molecular dynamics of neutral and protonated ferrocene

M. Bühl, Sonja Grigoleit, 2005 .

Computational insight into 103Rh chemical shift-structure correlations in rhodium bis(phosphine) complexes

M. A. Ortuño, M. Bühl, Ludovic Castro, 2013 .

Theoretical study of a vanadate peptide complex

M. Bühl, 1999, J. Comput. Chem..

On the Molecular Structure of 7,8-Dicarba-10-thia-nido-undecaborane(10), the First Gaseous 11-Vertex nido Heteroborane Studied by the Combined Electron Diffraction and ab Initio Approach: The NMR Consequence of the Molecular Geometry

P. Schleyer, M. Bühl, D. Rankin, 1996 .

Structure, bonding, and paramagnetism in the manganese(II) tris-allyl anions [Mn{ηx-(C3H3R2) 3}]- (R = H, SiMe3; x = 1 or 3): Insight from theory

J. Rawson, M. Bühl, R. Layfield, 2006 .

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

M. Parrinello, M. Bühl, 2001, Chemistry.

Ab Initio Molecular Dynamics Investigation of Beryllium Complexes.

M. Bühl, Joseph R. Lane, P. Plieger, 2020, Inorganic chemistry.

The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB11H11, determined by the concerted use of electron diffraction and computational methods.

H. Robertson, M. Bühl, D. Wann, 2008, Dalton Transactions.

Density‐functional computation of 99Tc NMR chemical shifts

M. Bühl, V. Golubnychiy, 2008, Magnetic resonance in chemistry : MRC.

Peroxovanadate imidazole complexes as catalysts for olefin epoxidation: density functional study of dynamics, 51V NMR chemical shifts, and mechanism.

P. Imhof, M. Bühl, R. Schurhammer, 2004, Journal of the American Chemical Society.

(51)V NMR parameters of VOCl(3): static and dynamic density functional study from the gas phase to the bulk.

M. Bühl, R. Bjornsson, H. Früchtl, 2011, Physical chemistry chemical physics : PCCP.

The DFT route to NMR chemical shifts

M. Bühl, M. Kaupp, O. Malkina, 1999, J. Comput. Chem..

Sulfur and Phosphorus Oxyacid Radicals

M. Bühl, J. Walton, Tallulah Hutson, 2022, The journal of physical chemistry. A.

NMR spectroscopic and theoretical analysis of a spontaneously formed Lys-Asp isopeptide bond.

J. Naismith, R. Hagan, M. Bühl, 2010, Angewandte Chemie.

Coordination mode of nitrate in uranyl(VI) complexes: a first-principles molecular dynamics study.

M. Bühl, G. Wipff, R. Diss, 2007, Inorganic chemistry.

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

M. Bühl, G. Wipff, H. Kabrede, 2006, Journal of the American Chemical Society.

Density functional theory across chemistry, physics and biology

T. van Mourik, M. Bühl, M. Gaigeot, 2014, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Bis(chloromethylsilyl)amine and bis(chloromethylsilyl)methylamine; preparation, reactivity and spectroscopic studies of their stereoisomers and conformers‡

M. Bühl, D. C. Mckean, C. Pulham, 1998 .

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

M. Bühl, 2009 .

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

M. Bühl, H. Kabrede, 2006 .

[UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations.

M. Bühl, F. Kraus, Patrick Woidy, 2015, Dalton transactions.

Acetyl Coenzyme A Analogues as Rationally Designed Inhibitors of Citrate Synthase

M. Bühl, J. Götze, D. O'Hagan, 2019, Chembiochem : a European journal of chemical biology.

Probing NMR parameters, structure and dynamics of 5‐nitroimidazole derivatives. Density functional study of prototypical radiosensitizers

T. Ramalho, M. Bühl, 2005, Magnetic resonance in chemistry : MRC.

Hydronium ion complex of 18-crown-6: where are the protons? A density functional study of static and dynamic properties.

M. Bühl, G. Wipff, 2002, Journal of the American Chemical Society.

Laccase Redox Potentials: pH Dependence and Mutants, a QM/MM Study.

Michael Bühl, M. Bühl, J. Götze, 2016, The journal of physical chemistry. B.

Synthesis and characterisation of pseudocloso iridium and ruthenium diphenyl carbaboranes. Molecular structures of 1,2-Ph2-3-(η-C6H6)-3,1,2-pseudocloso-RuC2B9H9 and 1,2-Ph2-3-(cym)-3,1,2-pseudocloso-RuC2B9H9(cym =p-cymene) and individual gauge for localised orbitals calculations on carbametallaboran

M. Bühl, J. Cowie, A. J. Welch, 1996 .

Probing the helical integrity of multivicinal all-syn-fluoro alkanes.

A. Slawin, M. Bühl, N. Al-Maharik, 2020, Organic & biomolecular chemistry.

The Molecular Structures and Conformations of Bis(dichlorosilyl)amine and Bis(dichlorosilyl)methylamine in the Gas Phase: Determination by Electron Diffraction and by ab Initio Calculations

H. Robertson, W. Thiel, M. Bühl, 1995 .

Analysis of CF···FC interactions on cyclohexane and naphthalene frameworks.

Rodrigo A. Cormanich, M. Bühl, R. Cormanich, 2014, The journal of physical chemistry. A.

Orientation selection in high-field RIDME and PELDOR experiments involving low-spin CoII ions.

M. Bühl, Graham M. Smith, B. Bode, 2018, Physical chemistry chemical physics : PCCP.

Peri-substituted phosphorus-tellurium systems-an experimental and theoretical investigation of the P···Te through-space interaction.

A. Slawin, P. S. Camacho, S. Ashbrook, 2015, Inorganic chemistry.

Artificial Metalloenzymes as Catalysts for Oxidative Lignin Degradation

M. Bühl, J. Götze, P. Kamer, 2018, ACS Sustainable Chemistry & Engineering.

Magnetic Properties of C60H36 Isomers

W. Thiel, M. Bühl, U. Schneider, 1995 .

Hydronium Ion Complex of 18-Crown-6: Theory Confirms Three “Normal” Linear Hydrogen Bonds

R. Ludwig, M. Bühl, G. Wipff, 2004 .

Simulation of 59Co NMR chemical shifts in aqueous solution.

M. Bühl, H. Kabrede, Sonja Grigoleit, 2005, Chemistry.

Supported palladium nanoparticles on hybrid mesoporous silica: Structure/activity-relationship in the aerobic alcohol oxidation using supercritical carbon dioxide

W. Leitner, Zhenshan Hou, M. Bühl, 2008 .

Dodeka(ethylene)octamine.

M. Bühl, 2011, Chemistry.

Density functional study of the one-bond CF coupling constant in α-fluorocarbonyl and α-fluorosulfonyl compounds

M. Bühl, M. P. Freitas, 2012 .

The seeming lack of CF···HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution.

Rodrigo A. Cormanich, M. Bühl, R. Cormanich, 2014, Physical chemistry chemical physics : PCCP.

Coordination environment of aqueous uranyl(VI) ion.

M. Bühl, G. Wipff, R. Diss, 2005, Journal of the American Chemical Society.

Theoretical Studies of Structures of Vanadate Complexes in Aqueous Solution

M. Bühl, R. Schurhammer, Frank T. Mauschick, 2003 .

NMR Properties of Polylithiated C60

M. Bühl, 2000 .

The molecular structures of pentaborane(11), B5H11, and hexaborane(12), B6H12, in the gas phase as determined by electron diffraction and ab initio calculations

P. Schleyer, M. Bühl, D. Rankin, 1994 .

Electric field gradients of transition metal complexes: Basis set uncontraction and scalar relativistic effects

M. Bühl, R. Bjornsson, 2013 .

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

Mark P. Waller, Michael Bühl, M. Waller, 2007, J. Comput. Chem..

Molecular Structure of Free Molecules of the Fullerene C70 from Gas-Phase Electron Diffraction

D. Bethune, M. Bühl, Robert D Johnson, 1997 .

Bis(tert-butyl)sulfurdiimide, S(NBut)2, and tris(tert-butyl)sulfurtriimide, S(NBut)3: structures by gas electron diffraction, X-ray crystallography and ab initio calculations

H. Robertson, D. Stalke, M. Bühl, 2002 .

The molecular structure of dichloroacetyl fluoride, CCl2HCFO, as determined by gas-phase electron diffraction and ab initio computations

H. Robertson, M. Bühl, D. Rankin, 1996 .

On the BO Bond Length in Oxadiboriranes

H. Schaefer, P. Schleyer, M. Bühl, 1993 .

Bis(dichlorosilyl)methylamine – Synthesis, Crystal Structure, and Conformational Analysis in the Gas Phase

M. Bühl, D. C. Mckean, S. Parsons, 1999 .

Computational studies of structures and properties of metallaboranes. Part 3: protonated iron bis(dicarbollide), [3-Fe-(1,2-C2B9H11)2H]-.

J. Macháček, M. Bühl, D. Hnyk, 2007, Inorganic chemistry.

Computational Studies of Structures and Properties of Metallaboranes. 2. Transition-Metal Dicarbollide Complexes

J. Macháček, M. Bühl, J. Holub, 2006 .

Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study.

G. Schreckenbach, M. Bühl, G. Wipff, 2009, Inorganic chemistry.

Density functional theory study of uranium(VI) aquo chloro complexes in aqueous solution.

M. Bühl, V. Golubnychiy, G. Wipff, 2008, The journal of physical chemistry. A.

The mechanism of CO2 insertion into iridium(I) hydroxide and alkoxide bonds: a kinetics and computational study.

S. Nolan, M. Bühl, P. B. Webb, 2015, Chemistry.

Probing isotope shifts in 103Rh and 195Pt NMR spectra with density functional theory.

John C. Davis, K. R. Koch, M. Bühl, 2013, Journal of Physical Chemistry A.

Electric field gradients of transition metal complexes from density functional theory: assessment of functionals, geometries and basis sets.

M. Bühl, R. Bjornsson, 2010, Dalton transactions.

Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid.

M. Bühl, R. Bjornsson, Ragnar Bjornsson, 2012, Journal of chemical theory and computation.

Origin of the temperature dependence of 13C pNMR shifts for copper paddlewheel MOFs

D. Dawson, S. Ashbrook, M. Bühl, 2022, Chemical science.

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

Michael Bühl, M. Bühl, H. Kabrede, 2006, Journal of chemical theory and computation.

In situ study on the wet chemical synthesis of nanoscopic Pt colloids by "reductive stabilization"

E. Dinjus, H. Bönnemann, M. Bühl, 2003 .

Conformational Analysis of Ferrocene-Containing Alcohols. A Density Functional Study of Weak OH···Fe Interactions

M. Bühl, Valerije Vrček, 2006 .

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

Frank Neese, Thomas Bredow, Michael Bühl, 2008, Journal of chemical theory and computation.

Effect of Ligand Backbone on the Selectivity and Stability of Rhodium Hydroformylation Catalysts Derived from Phospholane-Phosphites

A. Slawin, M. Bühl, Jody L. Rodgers, 2021, Organometallics.

Nuclear Magnetic Shielding of Monoboranes: Calculation and Assessment of 11B NMR Chemical Shifts in Planar BX3 and in Tetrahedral [BX4]- Systems.

J. Macháček, M. Bühl, D. Hnyk, 2017, The journal of physical chemistry. A.

Speciation of La(III) chloride complexes in water and acetonitrile: a density functional study.

M. Bühl, G. Wipff, A. Chaumont, 2012, Inorganic chemistry.

Interaction energies and NMR chemical shifts of noble gases in C60

Walter Thiel, Serguei Patchkovskii, Michael Bühl, 1997 .

Insights into structure and redox potential of lignin peroxidase from QM/MM calculations.

Michael Bühl, M. Bühl, J. Götze, 2016, Organic & biomolecular chemistry.

NMR Chemical Shift Computation: Structural Applications

M. Bühl, 2002 .

Computational evidence for a new C84 isomer

M. Bühl, C. Wüllen, 1995 .

Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@Cn (n = 32−180)

Walter Thiel, Michael Bühl, W. Thiel, 1995 .

Density functional study of aqueous uranyl(VI) fluoride complexes

M. Bühl, G. Wipff, N. Sieffert, 2009 .

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

M. Bühl, 1997 .

Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14.

H. Robertson, M. Bühl, D. Wann, 2006, Inorganic chemistry.

Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds

J. W. M. de Carneiro, M. Bühl, R. Catlow, 2021, Catalysis Communications.

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

A. Slawin, M. Bühl, Guoxiong Hua, 2011 .

Modelling the 13C NMR chemical shifts of C84 fullerenes

P. Fowler, T. Heine, M. Bühl, 2000 .

Hypervalent adducts of chalcogen-containing peri-substituted naphthalenes; reactions of sulfur, selenium, and tellurium with dihalogens.

A. Slawin, M. Bühl, J. Woollins, 2010, Inorganic chemistry.

Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations.

C. Morrison, M. Bühl, M. Gaigeot, 2013, Journal of chemical theory and computation.

Towards Computational Modeling of Ligand Binding to the ILPR G-Quadruplex

T. van Mourik, J. Barrow, M. Bühl, 2023, Molecules.

Binding of pertechnetate to uranyl(VI) in aqueous solution. A density functional theory molecular dynamics study.

M. Bühl, V. Golubnychiy, 2007, Inorganic chemistry.

Mechanism of water exchange in aqueous uranyl(VI) ion. A density functional molecular dynamics study.

M. Bühl, H. Kabrede, 2006, Inorganic chemistry.

Chemical shifts of diamagnetic azafullerenes: (C59N)2 and C59HN

Alessandro Curioni, Wanda Andreoni, Michael Bühl, 1997 .

Density Functional Study of Interactions between Fluorinated Cyclohexanes and Arenes

Roberto Rittner, Michael Bühl, Alastair J. Durie, 2014 .

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

S. Nolan, M. Bühl, Maicon Delarmelina, 2017, Chemistry.

Theoretical refinements of theendo and theexo structures of tetraborane(8) carbonyl

M. Bühl, Paul von Ragué Schleyer, 1993 .

The structures of the hypho-compounds B5H and B6H14: Application of the combined ab initio/IGLO/NMR method†

P. Schleyer, M. Bühl, M. Mckee, 1991 .

Molecular structure of gaseous 1,7-dichloro-1,7-dicarba-closo-dodecaborane(12), 1,7-Cl2-1,7-C2B10H10, as studied by electron diffraction and ab lnitio calculations

H. Robertson, P. Schleyer, M. Bühl, 1994 .

Inter‐ and intramolecular CF···co interactions on aliphatic and cyclohexane carbonyl derivatives

Roberto Rittner, Michael Bühl, Rodrigo A. Cormanich, 2016, J. Comput. Chem..

Remarkably large geometry dependence of (57)Fe NMR chemical shifts.

Frank Terstegen, M. Bühl, B. Wrackmeyer, 2002, Angewandte Chemie.

Prediction of a new delocalised bonding motif between group 15 or group 16 atoms.

M. Bühl, J. Woollins, P. Kilian, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

A density functional study on the shape of C180 and C240 fullerenes

Walter Thiel, Michael Bühl, Dirk Bakowies, 1995 .

Electrochemical Activation Applied to Perovskite Titanate Fibers to Yield Supported Alloy Nanoparticles for Electrocatalytic Application.

J. Irvine, A. Naden, M. Bühl, 2022, Small.

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

Zhen Yao, M. Bühl, M. Buck, 2020, Chemistry.

On the Origin of (35/37)Cl Isotope Effects on (195)Pt NMR Chemical Shifts. A Density Functional Study.

John C. Davis, K. R. Koch, M. Bühl, 2012, Journal of chemical theory and computation.

Molecular Structure of Trifluorophosphine Tetraborane(8), B(4)H(8)PF(3), As Determined in the Gas Phase by Electron Diffraction and ab Initio Computations.

H. Robertson, M. Bühl, D. Rankin, 1997, Inorganic chemistry.

Gas-Phase Reaction of Tetraborane(10) and Ethyne: Molecular Structure of nido-1,2-C(2)B(3)H(7) in the Gas Phase.

H. Robertson, M. Bühl, D. Rankin, 1998, Inorganic chemistry.

Determination of the molecular structure of tetrakis(trimethylsilyl)hydrazine, N2(SiMe3)4, in the gas phase by electron diffraction

H. Robertson, M. Bühl, D. Rankin, 1997 .

Analysis of CF···FC interactions on cyclohexane and naphthalene frameworks.

Rodrigo A. Cormanich, M. Bühl, D. O'Hagan, 2014, Journal of Physical Chemistry A.

Hyperconjugation Is the Source of Helicity in Perfluorinated n-Alkanes.

Rodrigo A. Cormanich, M. Bühl, D. O'Hagan, 2017, Angewandte Chemie.

Conformational preferences of Ac-Gly-NHMe in solution

Rodrigo A. Cormanich, M. Bühl, R. Rittner, 2015 .

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

S. Hecht, M. Bühl, C. Thiele, 2009, Journal of the American Chemical Society.

Endohedral chemical shifts in higher fullerenes with 72–86 carbon atoms

J. Cioslowski, W. Thiel, A. Hirsch, 2001 .

Conjugated, rigidified bibenzimidazole ancillary ligands for enhanced photoluminescence quantum yields of orange/red-emitting iridium(iii) complexes.

A. Slawin, M. Bühl, E. Zysman‐Colman, 2019, Dalton transactions.

The presumption of innocence? A DFT-directed verdict on oxidized amavadin and vanadium catecholate complexes.

M. Waller, K. Geethalakshmi, M. Bühl, 2007, Inorganic chemistry.

Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA).

W. Thiel, T. van Mourik, M. Bühl, 2012, Chemistry.

Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues

Walter Thiel, Michael Bühl, Andreas Hirsch, 2001 .

Noncovalent interactions in peri-substituted chalconium acenaphthene and naphthalene salts: a combined experimental, crystallographic, computational, and solid-state NMR study.

S. Ashbrook, M. Bühl, J. Woollins, 2012, Inorganic chemistry.

Calculations of One-Electron Redox Potentials of Oxoiron(IV) Porphyrin Complexes.

M. Bühl, L. Castro, 2014, Journal of chemical theory and computation.

Synthetic, structural, NMR, and computational study of a geminally bis(peri-substituted) tridentate phosphine and its chalcogenides and transition-metal complexes.

A. Slawin, M. Bühl, T. Lebl, 2013, Inorganic chemistry.

Dissociation of water during formation of anodic aluminum oxide.

Z. Su, Wuzong Zhou, M. Bühl, 2009, Journal of the American Chemical Society.

X-ray Structures and DFT Calculations on Rhodium−Olefin Complexes: Comments on the 103Rh NMR Shift−Stability Correlation

M. Bühl, L. Öhrström, M. Håkansson, 2000 .

Computational (59)Co NMR Spectroscopy: Beyond Static Molecules.

M. Bühl, Sonja Grigoleit, 2005, Journal of chemical theory and computation.

Infrared Dynamics of Iron Carbonyl Diene Complexes.

M. Bühl, J. J. Turner, 2018, The journal of physical chemistry. A.