Michael Bühl

Michael Bühl's AcademicInfluence.com Rankings

Michael Bühl

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Michael Bühl's Published Works

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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Calculation of NMR and EPR parameters : theory and applications (2004) (681)
Geometries of Transition-Metal Complexes from Density-Functional Theory. (2006) (466)
Spherical aromaticity of fullerenes. (2001) (373)
Synthesis, structure, theoretical studies, and Ligand exchange reactions of monomeric, T-shaped arylpalladium(II) halide complexes with an additional, weak agostic interaction. (2004) (209)
The DFT route to NMR chemical shifts (1999) (198)
Hydrogen generation from alcohols catalyzed by ruthenium-triphenylphosphine complexes: multiple reaction pathways. (2010) (196)
Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory. (2007) (168)
Synthesis, characterization, and reactivity of monomeric, arylpalladium halide complexes with a hindered phosphine as the only dative ligand. (2002) (167)
Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride. (2005) (155)
Application and evaluation of ab initio chemical shift calculations for boranes and carboranes. How reliable are "accurate" experimental structures? (1992) (143)
Mechanism of olefin metathesis with catalysis by ruthenium carbene complexes: density functional studies on model systems. (2002) (137)
Noncovalent interactions in a transition-metal triphenylphosphine complex: a density functional case study. (2009) (129)
Photoswitchable catalysts: correlating structure and conformational dynamics with reactivity by a combined experimental and computational approach. (2009) (118)
Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. (2008) (113)
The Relation Between Endohedral Chemical Shifts and Local Aromaticities in Fullerenes (1998) (93)
Structure of Lithium Isodicyclopentadienide and Lithium Cyclopentadienide in Tetrahydrofuran Solution. A Combined NMR, IGLO, and MNDO Study (1990) (90)
Introduction: The Quantum Chemical Calculation of NMR and EPR Parameters (2004) (88)
Density functional computations of transition metal NMR chemical shifts: dramatic effects of Hartree-Fock exchange (1997) (87)
NMR spectroscopic and theoretical analysis of a spontaneously formed Lys-Asp isopeptide bond. (2010) (83)
Effect of hydration on coordination properties of uranyl(VI) complexes. A first-principles molecular dynamics study. (2006) (83)
51V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase. (2007) (80)
Coordination environment of aqueous uranyl(VI) ion. (2005) (77)
Medium effects on 51V NMR chemical shifts: a density functional study. (2001) (76)
Density functional theory across chemistry, physics and biology (2014) (76)
Automated chemical crystallography. (2010) (74)
Ab Initio Computation of 77Se NMR Chemical Shifts with the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods (1995) (74)
Computational evidence for a new C84 isomer (1995) (73)
Helium and Lithium NMR Chemical Shifts of Endohedral Fullerene Compounds: An ab Initio Study (1994) (73)
Molecular Structure of Free Molecules of the Fullerene C70 from Gas-Phase Electron Diffraction (1997) (69)
NMR spectroscopy: quantum‐chemical calculations (2011) (67)
Decisive electron correlation effects on computed boron-11 and carbon-13 NMR chemical shifts. Application of the GIAO-MP2 method to boranes and carbaboranes (1993) (66)
Mechanism of alkyne alkoxycarbonylation at a Pd catalyst with P,N hemilabile ligands: a density functional study. (2014) (66)
Solvation Effects on Geometry and Chemical Shifts. An Ab Initio/IGLO Reconciliation of Apparent Experimental Inconsistencies on H3B · NH3 (1991) (63)
Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues (2001) (62)
Interaction energies and NMR chemical shifts of noble gases in C60 (1997) (57)
Dissociation of water during formation of anodic aluminum oxide. (2009) (57)
Supported palladium nanoparticles on hybrid mesoporous silica: Structure/activity-relationship in the aerobic alcohol oxidation using supercritical carbon dioxide (2008) (57)
Vanadium-51 NMR (2007) (56)
Computational study of structures and properties of metallaboranes: cobalt bis(dicarbollide). (2005) (56)
Insights into uranyl chemistry from molecular dynamics simulations. (2011) (56)
Endohedral chemical shifts in higher fullerenes with 72–86 carbon atoms (2001) (54)
Peroxovanadate imidazole complexes as catalysts for olefin epoxidation: density functional study of dynamics, 51V NMR chemical shifts, and mechanism. (2004) (54)
Isolable Phosphanylidene Phosphorane with a Sterically Accessible Two-Coordinate Phosphorus Atom** (2012) (52)
Large Hyperconjugative and Inductive Effects on CCX Bond Angles (X = Main‐Group Element): The Crystal Structure of Triethylborane and Ab Initio Investigations (1992) (51)
Molecular mechanism of activation of human musk receptors OR5AN1 and OR1A1 by (R)-muscone and diverse other musk-smelling compounds (2018) (50)
103Rh Chemical Shifts in Complexes Bearing Chelating Bidentate Phosphine Ligands (1999) (47)
Water versus acetonitrile coordination to uranyl. Density functional study of cooperative polarization effects in solution. (2011) (47)
Accurate computations of 77Se NMR chemical shifts with the GIAO-CCSD method (1995) (46)
Uncovering the Mechanism of Homogeneous Methyl Methacrylate Formation with P,N Chelating Ligands and Palladium: Favored Reaction Channels and Selectivities (2015) (46)
Understanding a Hydroformylation Catalyst that Produces Branched Aldehydes from Alkyl Alkenes. (2017) (45)
Synthetic and structural studies of 1,8-chalcogen naphthalene derivatives. (2010) (45)
Simulation of 59Co NMR chemical shifts in aqueous solution. (2005) (45)
Density functional theory study of uranium(VI) aquo chloro complexes in aqueous solution. (2008) (44)
Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations. (2013) (43)
Mechanism of water exchange in aqueous uranyl(VI) ion. A density functional molecular dynamics study. (2006) (42)
Computational Studies of Structures and Properties of Metallaboranes. 2. Transition-Metal Dicarbollide Complexes (2006) (42)
Magnetic Properties of C60H36 Isomers (1995) (40)
Oxygen exchange in uranyl hydroxide via two "nonclassical" ions. (2010) (39)
51V NMR chemical shifts calculated from QM/MM models of peroxo forms of vanadium haloperoxidases. (2009) (39)
On the origin of the antipodal effect in closo-heteroboranes (1991) (38)
SN2 reaction at neutral nitrogen: transition state geometries and intrinsic barriers. (1993) (38)
Theoretical refinement of the pentaborane (B5H11) structure. Application of IGLO chemical shift calculations (1990) (38)
Chapter 3 DFT Computations of Transition-Metal Chemical Shifts (2008) (38)
Remarkably large geometry dependence of (57)Fe NMR chemical shifts. (2002) (38)
Thermal effects and vibrational corrections to transition metal NMR chemical shifts. (2004) (37)
Hypervalent adducts of chalcogen-containing peri-substituted naphthalenes; reactions of sulfur, selenium, and tellurium with dihalogens. (2010) (36)
Zero-valent palladium complexes with monodentate nitrogen sigma-donor ligands. (2003) (36)
Theoretical investigations of NMR chemical shifts and reactivities of oxovanadium(v) compounds (1998) (36)
Can Large Fullerenes Be Spherical (1995) (35)
Analysis of CF···FC interactions on cyclohexane and naphthalene frameworks. (2014) (35)
Onset of three-centre, four-electron bonding in peri-substituted acenaphthenes: a structural and computational investigation. (2012) (34)
Density Functional Theory Study of Benzene Adsorption on Small Pd and Pt Clusters (2007) (34)
Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@Cn (n = 32−180) (1995) (34)
A comparative theoretical study of the allyl alkali metals (1991) (33)
Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid. (2012) (33)
Calculations of One-Electron Redox Potentials of Oxoiron(IV) Porphyrin Complexes. (2014) (32)
In situ study on the wet chemical synthesis of nanoscopic Pt colloids by "reductive stabilization" (2003) (32)
X-ray Structures and DFT Calculations on Rhodium−Olefin Complexes: Comments on the 103Rh NMR Shift−Stability Correlation (2000) (32)
Probing NMR parameters, structure and dynamics of 5‐nitroimidazole derivatives. Density functional study of prototypical radiosensitizers (2005) (32)
Applications and evaluations of IGLO (individual gauge for localized orbitals) chemical shift calculations for organolithium compounds (1991) (32)
Molecular dynamics of neutral and protonated ferrocene (2005) (31)
On the importance of decarbonylation as a side-reaction in the ruthenium-catalysed dehydrogenation of alcohols: a combined experimental and density functional study. (2014) (31)
Noncovalent interactions in peri-substituted chalconium acenaphthene and naphthalene salts: a combined experimental, crystallographic, computational, and solid-state NMR study. (2012) (31)
Exploring hypervalency and three-centre, four-electron bonding interactions: reactions of acenaphthene chalcogen donors and dihalogen acceptors. (2012) (30)
Geometrically enforced donor-facilitated dehydrocoupling leading to an isolable arsanylidine-phosphorane. (2014) (30)
Zirconium-91 Chemical Shifts and Line Widths as Indicators of Coordination Geometry Distortions in Zirconocene Complexes† (1996) (30)
The 3He NMR spectra of C60F18 and C60F36; the parallel between hydrogenation and fluorination (1999) (30)
The seeming lack of CF···HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution. (2014) (30)
Nanoscopic Pt colloids in the "embryonic state". (2002) (29)
Azadiboriridine‐Borane: a Non‐Classical Acid‐Base Adduct (1990) (29)
Weak Te, Te Interactions through the Looking Glass of NMR Spin–Spin Coupling** (2013) (29)
On the rate-determining step and the ligand electronic effects in rhodium catalysed hydrogenation of enamines and the hydroaminomethylation of alkenes (2011) (29)
Molecular structure of 1-aza-closo-dodecaborane(12). Experimental and theoretical refinement (1993) (29)
The Role of Metal Hydroxide Complexes in Late Transition Metal‐Mediated Transmetalation Reaction: The Case of Gold (2012) (29)
Molecular structure of 1-thia-closo-dodecaborane(11) studied by electron diffraction complemented by ab initio calculations (1992) (29)
On the Mechanism and Stereoselectivity of the Copper(I)‐Catalyzed Cyclopropanation of Olefins − A Combined Experimental and Density Functional Study (2001) (29)
NMR of Transition Metal Compounds (2004) (28)
Homoconjugation in 7-boranorbornene and 7-boranorbornadiene : comparison with the isoelectronic 7-norbornenyl and 7-norbornadienyl cations (1992) (28)
Allylborane and its isomers. An ab initio study of the C3BH7 potential energy surface, the barrier to 1,3-shifts in allylboranes, and nonclassical boracyclobutane, cyclopropylborane, and vinylborane structures (1991) (28)
Sterically crowded peri-substituted naphthalene phosphines and their PV derivatives. (2010) (28)
Theoretical investigation of four-center two-electron bonding involving boron derivatives (1993) (28)
Bicarbonate and Alkyl Carbonate Radicals: Structural Integrity and Reactions with Lipid Components. (2015) (27)
Hydronium ion complex of 18-crown-6: where are the protons? A density functional study of static and dynamic properties. (2002) (27)
Coordination mode of nitrate in uranyl(VI) complexes: a first-principles molecular dynamics study. (2007) (27)
51V NMR chemical shifts from quantum-mechanical/molecular-mechanical models of vanadium bromoperoxidase. (2008) (27)
The Bromination of Bulky Trialkylphosphane Selenides R2R′PSe (R, R′ = iPr or tBu) Studied by Physical and Computational Methods (2006) (27)
Structure, Dynamics, and Magnetic Shieldings of Permanganate Ion in Aqueous Solution. A Density Functional Study (2002) (26)
On the Nature of Pyrazolylborane. An Ab Initio/IGLO/NMR Study (1990) (26)
Hyperconjugation Is the Source of Helicity in Perfluorinated n-Alkanes. (2017) (26)
Stereoelectronic interactions and the one-bond C-F coupling constant in sevoflurane. (2012) (25)
Even more reliable NMR chemical shift computations by the GIAO-MP2 method (1993) (25)
Hydronium Ion Complex of 18-Crown-6: Theory Confirms Three “Normal” Linear Hydrogen Bonds (2004) (24)
Molecular structure of 1,2-dicarba-closo-decaborane(10) as studied by the concerted use of electron diffraction and ab initio calculations (1994) (24)
Selenation/Thionation of α‐Amino Acids: Formation and X‐ray Structures of Diselenopiperazine and Dithiopiperazine and Related Compounds (2011) (24)
Theoretical characterization of the transition structure for an SN2 reaction at neutral nitrogen (1993) (24)
Density functional study of catalytic silane alcoholysis at a [Fe(Cp)(CO)(PR3)]+ center (2003) (24)
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 (1992) (24)
Molecular dynamics of a vanadate-dipeptide complex in aqueous solution. (2005) (24)
Peri-substituted phosphorus-tellurium systems-an experimental and theoretical investigation of the P···Te through-space interaction. (2015) (23)
Computational (59)Co NMR Spectroscopy: Beyond Static Molecules. (2005) (23)
Vibrational corrections to geometries of transition metal complexes from density functional theory (2007) (23)
Chemical shifts of diamagnetic azafullerenes: (C59N)2 and C59HN (1997) (23)
Reactivity profile of a peri-substitution-stabilized phosphanylidene-phosphorane: synthetic, structural, and computational studies. (2014) (23)
Density Functional Calculations of 95Mo NMR Chemical Shifts: Applications to Model Catalysts for Imine Metathesis (1999) (23)
The 3He NMR spectra of a [60]fullerene cation and some arylated [60]fullerenes (1999) (22)
Steric and Electronic Effects on the 103Rh NMR Chemical Shifts of RhI(cyclooctadiene) Compounds Bearing N‐Donor Ligands (1999) (22)
Density functional computation of 55Mn NMR parameters (2002) (22)
1,2-Difluoroethane: the angular dependance on 1J(CF) coupling constants is independent of hyperconjugation. (2012) (22)
Computations of 57Fe-NMR Chemical Shifts with the SOS-DFPT Method (1996) (22)
Structure and nonrigidity of undecahydrodecaborate(1-). An ab initio/IGLO/NMR study (1993) (22)
Prediction of a new delocalised bonding motif between group 15 or group 16 atoms. (2011) (21)
Homodiboriranides : the simplest negatively charged homoaromatic compounds (1992) (21)
Fluxional processes in diamagnetic and paramagnetic allyl dicarbonyl and 2-methylallyl dicarbonyl molybdenum histidinato complexes as revealed by spectroscopic data and density functional calculations. (2002) (21)
Water versus acetonitrile coordination to uranyl. Effect of chloride ligands. (2012) (21)
Density functional study of aqueous uranyl(VI) fluoride complexes (2009) (20)
SUBSTITUENT EFFECTS ON 103RH NMR CHEMICAL SHIFTS AND REACTIVITIES. A DENSITY FUNCTIONAL STUDY (1997) (20)
Structural, spectroscopic and computational examination of the dative interaction in constrained phosphine-stibines and phosphine-stiboranes. (2015) (20)
D3d ground-state structure of V(CO)6: A combined matrix isolation and ab initio study of the Jahn-Teller effect (2003) (20)
Density functional computation of 49Ti NMR chemical shifts (2004) (19)
Acidity of Uranyl(VI) Hydrate Studied with First‐Principles Molecular Dynamics Simulations (2006) (19)
Synthesis and elaboration of all-cis-1,2,4,5-tetrafluoro-3-phenylcyclohexane: a polar cyclohexane motif. (2014) (19)
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 (1996) (19)
On the Origin of (35/37)Cl Isotope Effects on (195)Pt NMR Chemical Shifts. A Density Functional Study. (2012) (19)
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 (2006) (19)
The cram rule revisited once more - Revision of the Felkin-Anh model (2002) (19)
An efficient route for the synthesis of phosphorus-selenium macro-heterocycles. (2013) (19)
COMPARISON OF THE ELECTROPHILICITIES OF THE FREE AND THE (TRICARBONYL)IRON-COORDINATED TROPYLIUM ION (1999) (18)
Probing interactions through space using spin-spin coupling. (2014) (18)
The presumption of innocence? A DFT-directed verdict on oxidized amavadin and vanadium catecholate complexes. (2007) (18)
Spherical Aromaticity of Fullerenes (2001) (18)
Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study. (2009) (18)
Particularly strong C-H···π interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane. (2015) (18)
Orientation selection in high-field RIDME and PELDOR experiments involving low-spin CoII ions. (2018) (18)
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 (1996) (18)
Synthetic and structural studies of 1-halo-8-(alkylchalcogeno)naphthalene derivatives. (2010) (18)
Application of the Combined ab initio/IGLO/NMR Method to Resolve the B6H12 Structural Question (1990) (17)
Electric field gradients of transition metal complexes from density functional theory: assessment of functionals, geometries and basis sets. (2010) (17)
Artificial Metalloenzymes as Catalysts for Oxidative Lignin Degradation (2018) (17)
Geminally Substituted Tris(acenaphthyl) and Bis(acenaphthyl) Arsines, Stibines, and Bismuthine: A Structural and Nuclear Magnetic Resonance Investigation. (2016) (17)
Binding of pertechnetate to uranyl(VI) in aqueous solution. A density functional theory molecular dynamics study. (2007) (16)
A combined NMR/IGLO/Ab initio study of the carborane anion C2B10H13(=) isomers (1993) (16)
Modelling the 13C NMR chemical shifts of C84 fullerenes (2000) (16)
peri-Substituted Phosphino-Phosphonium Salts: Synthesis and Reactivity (2013) (16)
The gold(i)-catalysed protodecarboxylation mechanism. (2015) (16)
1,2-diphosphaacenaphthene 1,2-dications: synthetic, stereochemical and computational study of the stabilising role of naphthalene-1,8-diyl backbone. (2011) (16)
Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study. (2016) (15)
CORRELATION BETWEEN 51V NMR CHEMICAL SHIFT AND REACTIVITY OF OXOVANADIUM(V) CATALYSTS FOR ETHYLENE POLYMERIZATION (1998) (15)
Molecular Structure of 2,4-Ethanotetraborane(10), B4H8(CH2)2, as Determined by Gas-Phase Electron Diffraction and Ab Initio Computations (1994) (15)
Synthesis of aryl α,α-difluoroethyl thioethers a novel structure motif in organic chemistry, and extending to aryl α,α-difluoro oxyethers. (2018) (15)
The molecular structures of pentaborane(11), B5H11, and hexaborane(12), B6H12, in the gas phase as determined by electron diffraction and ab initio calculations (1994) (15)
Structure and Dynamics of Iron Pentacarbonyl (2019) (15)
Sterically Crowded Tin Acenaphthenes (2012) (14)
A density functional study on the formation of stereoerrors in the stereoselective propene polymerization with zirconocene catalysts (1999) (14)
An electron diffraction, ab initio and vibrational spectroscopic study of 1,2-di-tert-butyldisilane (1995) (14)
Gas-Phase Reaction of Tetraborane(10) and Ethyne: Molecular Structure of nido-1,2-C(2)B(3)H(7) in the Gas Phase. (1998) (14)
Structure-directing effects in (110)-layered hybrid perovskites containing two distinct organic moieties. (2019) (14)
Synthetic, structural, NMR, and computational study of a geminally bis(peri-substituted) tridentate phosphine and its chalcogenides and transition-metal complexes. (2013) (14)
Fluorine in fragrances: exploring the difluoromethylene (CF2) group as a conformational constraint in macrocyclic musk lactones. (2016) (14)
(51)V NMR parameters of VOCl(3): static and dynamic density functional study from the gas phase to the bulk. (2011) (14)
The mechanism of CO2 insertion into iridium(I) hydroxide and alkoxide bonds: a kinetics and computational study. (2015) (14)
Insights into structure and redox potential of lignin peroxidase from QM/MM calculations. (2016) (14)
Rovibrational corrections to transition metal NMR shielding constants. (2004) (14)
Theoretical study of a vanadate peptide complex (1999) (13)
Computational studies of structures and properties of metallaboranes. Part 3: protonated iron bis(dicarbollide), [3-Fe-(1,2-C2B9H11)2H]-. (2007) (13)
The X-ray Structures of Sulfones (2010) (13)
Variable Coordination Modes Realized with a Dihydroxyalkyldiphosphane as a Hemilabile Ligand: A Combined103Rh-NMR and Density-Functional Study (1999) (13)
Experimental and Theoretical Studies of Bis(perfluorovinyl)mercury, Hg(CF=CF2)2: Synthesis, Characterization, and Structure in the Gaseous and Crystalline Phases (1999) (13)
Conformational dependence of through-space tellurium-tellurium spin-spin coupling in peri-substituted bis(tellurides). (2015) (12)
The structure of octahydrooctaborate(2-) in solution. Is nonahydrooctaborate(1-) also involved? An ab initio/IGLO/NMR study (1992) (12)
Bridging the Gap: Attractive 3c–4e Interactions in peri-Substituted Acenaphthylenes (2014) (12)
A density functional study on the shape of C180 and C240 fullerenes (1995) (12)
Binding modes of oxalate in UO2(oxalate) in aqueous solution studied with first-principles molecular dynamics simulations. Implications for the chelate effect. (2011) (12)
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 (2002) (12)
An ab initio/IGLO/NMR study of the nido-carborane C2B6H10 (1992) (11)
Isomerisation versus carbonylative pathways in the hydroxy-carbonylation, methoxy-carbonylation, and amino-carbonylation of N-tosyl-3-pyrroline (2016) (11)
The activation of Woollins' reagent. Isolation of pyridine stabilised PhPSe2. (2014) (11)
Inter‐ and intramolecular CF···co interactions on aliphatic and cyclohexane carbonyl derivatives (2016) (11)
Computational NMR Spectroscopy of Transition-Metal/Nitroimidazole Complexes: Theoretical Investigation of Potential Radiosensitizers (2005) (11)
The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB11H11, determined by the concerted use of electron diffraction and computational methods. (2008) (11)
Fluorinated cyclopropanes: synthesis and chemistry of the aryl α,β,β-trifluorocyclopropane motif. (2018) (11)
Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA). (2012) (11)
First experimental evidence for a bis-ethene chromium(I) complex forming from an activated ethene oligomerization catalyst. (2020) (11)
A Density Functional Study of the Rotational Barrier of Tricarbonyl(eta(4)-norbornadiene)iron. Effect of the Torsional Angle on the Carbonyl Stretching Spectra. (1997) (11)
2,4-Ethanotetraborane Derivatives. 2. Synthesis, Characterization, and Gas-Phase Structures of 2,4-(MeCHCH2)B4H8, 2,4-(trans-MeCHCHMe)B4H8, and 2- and 4-Pr-2,4-(MeCHCH2)B4H7 (1995) (11)
Laccase Redox Potentials: pH Dependence and Mutants, a QM/MM Study. (2016) (10)
Hydride Abstraction and Deprotonation – an Efficient Route to Low Coordinate Phosphorus and Arsenic Species (2016) (10)
Dehalogenation of chloroalkenes at cobalt centers. A model density functional study (2007) (10)
Theory Predicts Anchimeric Assistance in Olefin Polymerization with Imidovanadium(V) Model Catalysts (1999) (10)
Substituent effects on 61Ni NMR chemical shifts. (2009) (10)
Mechanism of the Catalytic Carboxylation of Alkylboronates with CO2 Using Ni-NHC Complexes: A DFT Study. (2017) (10)
Trapping atmospheric CO2 with gold. (2014) (10)
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 (1994) (10)
Synthetic and computational study of geminally bis(supermesityl) substituted phosphorus compounds. (2013) (10)
Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14. (2006) (10)
NMR Properties of Polylithiated C60 (2000) (10)
The structure and dynamics of cationic zirconocene complexes with phenyl coordination (2001) (10)
NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study. (2019) (9)
Dealkanative Main Group Couplings across the peri-Gap. (2017) (9)
Phosphorus-Bismuth Peri-Substituted Acenaphthenes: A Synthetic, Structural, and Computational Study. (2020) (9)
On the intermediacy of chlorinated alkylcobalt complexes in the reductive dehalogenation of chloroalkenes. A first-principles molecular dynamics study (2007) (9)
NMR Chemical Shifts of Zr@C28. How Shielded Can 91Zr Get? (1997) (8)
Density-functional study of vanadate-glycylserine isomers. (2000) (8)
Nuclear Magnetic Shielding of Monoboranes: Calculation and Assessment of 11B NMR Chemical Shifts in Planar BX3 and in Tetrahedral [BX4]- Systems. (2017) (8)
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 (2003) (8)
Density functional study of protonated formylmetallocenes (2008) (8)
Understanding the conformational behaviour of Ac-Ala-NHMe in different media. A joint NMR and DFT study. (2015) (8)
Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(ii) complexes. (2017) (8)
Experimental investigations and ab initio studies of selenium(II) dialkanethiolates, Se(SR)2. (2004) (8)
Benzylic Functionalisation of Phenyl all-cis-2,3,5,6-Tetrafluorocyclohexane Provides Access to New Organofluorine Building Blocks. (2018) (8)
Electrochemically informed synthesis: oxidation versus coordination of 5,6-bis(phenylchalcogeno)acenaphthenes. (2013) (8)
On the BO Bond Length in Oxadiboriranes (1993) (8)
Conformational preferences of Ac-Gly-NHMe in solution (2015) (8)
Polar alicyclic rings: synthesis and structure of all cis-1,2,3,4-tetrafluorocyclopentane. (2016) (8)
Structural Properties and Dynamics of Five-Coordinate Nickel(II)−π-Allyl Complexes Containing Monodentate Phosphorus Ligands (2006) (8)
A Study of Through-Space and Through-Bond JPP Coupling in a Rigid Nonsymmetrical Bis(phosphine) and Its Metal Complexes. (2018) (8)
An Analysis of the Bonding Properties of Benz[a]azulene by X‐Ray, NMR, and Computational Studies (1996) (8)
Structures of Ga(hfac) 3 and In(hfac) 3 (hfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate) in the gas phase as studied by electron diffraction and ab initio calculations† (1998) (7)
[UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations. (2015) (7)
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. (1997) (7)
Accommodation of Lattice Mismatch in a Thiol Self-Assembled Monolayer (2013) (7)
Density‐functional computation of 99Tc NMR chemical shifts (2008) (7)
The structures of the hypho-compounds B5H and B6H14: Application of the combined ab initio/IGLO/NMR method† (1991) (7)
Conformational Analysis of Ferrocene-Containing Alcohols. A Density Functional Study of Weak OH···Fe Interactions (2006) (7)
Speciation of La(III) chloride complexes in water and acetonitrile: a density functional study. (2012) (7)
Density‐functional computation of 93Nb NMR chemical shifts (2010) (7)
Palladium-catalysed alkyne alkoxycarbonylation with P,N-chelating ligands revisited: a density functional theory study. (2019) (7)
Understanding Catalyst Structure–Selectivity Relationships in Pd-Catalyzed Enantioselective Methoxycarbonylation of Styrene (2020) (7)
Probing isotope shifts in 103Rh and 195Pt NMR spectra with density functional theory. (2013) (7)
C54 N6, a potentially aromatic molecule (1995) (7)
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 (1998) (7)
Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO2F4(H2O)][NMe4]2·2H2O1,2 (2009) (7)
Dodeka(ethylene)octamine. (2011) (6)
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 (1995) (6)
Theoretical refinements of theendo and theexo structures of tetraborane(8) carbonyl (1993) (6)
Bis(chloromethylsilyl)amine and bis(chloromethylsilyl)methylamine; preparation, reactivity and spectroscopic studies of their stereoisomers and conformers‡ (1998) (6)
Density functional study of valence trapping in a mixed-valent dimanganese complex. (2004) (6)
Gas-phase structure of (1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)(eta(2)-1,5-cyclooctadiene)copper(I), Cu(1,5-cod)(hfac), an important precursor for vapor deposition of copper. (2002) (6)
Structure and bonding of vanadium(V) complexes with hydroxyurea in aqueous solution: density functional theory investigations of isomers and intramolecular rearrangements. (2007) (6)
The Synthesis and Evaluation of Fluoro-, Trifluoromethyl-, and Iodomuscimols as GABA Agonists. (2017) (6)
Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations. (2014) (6)
Synthetic and structural study of the coordination chemistry of a peri-backbone-supported phosphino-phosphonium salt. (2014) (6)
Application of molecular mechanics for calculations of metallocarborane molecules (1994) (5)
Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study (2021) (5)
Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12−: its monoiodo derivatives with and without C5v symmetry (2013) (5)
Computational insight into 103Rh chemical shift-structure correlations in rhodium bis(phosphine) complexes (2013) (5)
Design of a highly active Pd Catalyst with P,N Hemilabile Ligands for alkoxycarbonylation of alkynes and allenes: a density functional theory study. (2019) (5)
Density functional study of the one-bond CF coupling constant in α-fluorocarbonyl and α-fluorosulfonyl compounds (2012) (5)
Probing Electronic and Geometric Effects on δ(71Ga) by Means of Ab Initio Chemical Shift Computations (1996) (5)
MRC Special Edition on Quantum‐Chemical Computations of Magnetic Resonance Parameters (2010) (5)
Janus Face All‐cis 1,2,4,5‐tetrakis(trifluoromethyl)‐ and All‐cis 1,2,3,4,5,6‐hexakis(trifluoromethyl)‐ Cyclohexanes (2020) (4)
The Amide Route in Imine Metathesis with Imidomolybdenum Catalysts: A Model DFT Study (2000) (4)
Rhodium(III) and iridium(III) half-sandwich complexes with tertiary arsine and stibine ligands (2015) (4)
Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei. (2021) (4)
Density Functional Study of Interactions between Fluorinated Cyclohexanes and Arenes (2014) (4)
Conjugated, rigidified bibenzimidazole ancillary ligands for enhanced photoluminescence quantum yields of orange/red-emitting iridium(iii) complexes. (2019) (4)
Density‐functional computation of 53Cr NMR chemical shifts (2006) (4)
Acetyl Coenzyme A Analogues as Rationally Designed Inhibitors of Citrate Synthase (2019) (3)
Computational Study of B(4)H(10) Addition to Ethene. Baskets from Boranes. (1998) (3)
Ab Initio Molecular Dynamics Investigation of Beryllium Complexes. (2020) (3)
Computational thermochemistry of iron–platinum carbonyl clusters (2011) (3)
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‡ (1998) (3)
Isothiourea-Catalyzed Enantioselective Michael Addition of Malonates to α,β-Unsaturated Aryl Esters (2022) (3)
Ligand electronic fine-tuning and its repercussion on the photocatalytic activity and mechanistic pathways of the copper-photocatalysed aza-Henry reaction (2020) (3)
Bis(dichlorosilyl)methylamine – Synthesis, Crystal Structure, and Conformational Analysis in the Gas Phase (1999) (3)
α- and β-Lapachone Isomerization in Acidic Media: Insights from Experimental and Implicit/Explicit Solvation Approaches. (2018) (3)
physics and biology Density functional theory across chemistry (2014) (3)
Ancillary Ligands for Enhanced Conjugated, Rigidified Bibenzimidazole Photoluminescence Quantum Yields of Orange/Red-Emitting Iridium(III) Complexes (2019) (3)
Structure of Lithium Isodicyclopentadienide and Lithium Cyclopentadienide in Tetrahydrofuran Solution. A Combined NMR, IGLO, and MNDO Study. (1991) (3)
Infrared Dynamics of Iron Carbonyl Diene Complexes. (2018) (3)
Theoretical Studies of Structures of Vanadate Complexes in Aqueous Solution (2003) (2)
On the mechanism of olefin polymerisation with titanium β-diketonato complexes. A model density functional study (2002) (2)
SERS of Trititanate Nanotubes: Selective Enhancement of Catechol Compounds (2018) (2)
Thermodynamics of 5-Bromouracil Tautomerization From First-Principles Molecular Dynamics Simulations (2019) (2)
Electric field gradients of transition metal complexes: Basis set uncontraction and scalar relativistic effects (2013) (2)
Palladium-catalysed methoxycarbonylation of ethene with bidentate diphosphine ligands: a density functional theory study. (2020) (2)
Organofluorine chemistry: Difluoromethylene motifs spaced 1,3 to each other imparts facial polarity to a cyclohexane ring (2016) (2)
The Preparation and Structure of [Pt(S2N2){P(OR)nR′3–n}2] and [Pt(SeSN2){P(OMe)nPh3–n}2] (n = 0–3) (2010) (2)
Effect of Ligand Backbone on the Selectivity and Stability of Rhodium Hydroformylation Catalysts Derived from Phospholane-Phosphites (2021) (2)
Unveiling the mechanism of N-methylation of indole with dimethylcarbonate using either DABCO or DBU as catalyst. (2021) (2)
Probing the helical integrity of multivicinal all-syn-fluoro alkanes. (2020) (2)
Structure, Dynamics, and Magnetic Shieldings of Permanganate Ion in Aqueous Solution. A Density Functional Study. (2003) (2)
Electrochemical Activation Applied to Perovskite Titanate Fibers to Yield Supported Alloy Nanoparticles for Electrocatalytic Application. (2022) (2)
NMR Chemical Shift Computation: Structural Applications (2002) (2)
Chromophoric Systems. Part 1. Conformation and Absorption of Light in Hexa‐1,5‐diene‐3,4‐dione (Divinylglyoxal) (1991) (2)
The molecular structure of dichloroacetyl fluoride, CCl2HCFO, as determined by gas-phase electron diffraction and ab initio computations (1996) (2)
Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds (2021) (1)
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 (1995) (1)
Rational Design of a Facially Coordinating P,N,N Ligand for Manganese‐Catalysed Enantioselective Hydrogenation of Cyclic Ketones (2022) (1)
Manganese-Catalyzed Dehydrogenative Synthesis of Urea Derivatives and Polyureas (2022) (1)
Sulfur and Phosphorus Oxyacid Radicals (2022) (1)
Cover Picture: 51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase (Chem. Eur. J. 17/2007) (2007) (1)
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 (1994) (1)
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 (2020) (1)
Density Functional Theory Study of Pd Aggregation on a Pyridine‐Terminated Self‐Assembled Monolayer (2020) (1)
Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications (2009) (1)
Formation of metallacarboxylic acids through Hieber base reaction. A density functional theory study (2019) (1)
Origin of the temperature dependence of 13C pNMR shifts for copper paddlewheel MOFs (2022) (1)
Insights into Uranyl Chemistry from Molecular Dynamics Simulations (2012) (0)
The Structure of B8H2‐ 8 in Solution. Is B8H‐ 9 also Involved? An ab initio/IGLO/NMR Study. (1992) (0)
A Four-Membered 2π Aromatic System with Strongly Reduced 1,3- Interaction. (2010) (0)
Azadiboriridine-Borane: A Non-Classical Acid-Base Adduct. (1990) (0)
Chalcogen controlled redox behaviour in peri-substituted S, Se and Te naphthalene derivatives (2022) (0)
(Invited) Templated Electrodeposition By Molecular Assemblies: Exploring Limits (2020) (0)
Origin of the Diastereoselectivityof the HeterogeneousHydrogenation of a Substituted Indolizine (2020) (0)
Molecular Structures of arachno-Decaborane Derivatives 6,9-X2B8H10 (X: CH2, NH, Se) Including a Gas-Phase Electron-Diffraction Study of 6,9-C2B8H14. (2006) (0)
Janus Face All‐ cis 1,2,4,5‐tetrakis(trifluoromethyl)‐ and All‐ cis 1,2,3,4,5,6‐hexakis(trifluoromethyl)‐ Cyclohexanes (2020) (0)
Application of the Combined ab initio/IGLO/NMR-Method in the Elucidation of the Structure of B6H12. (1990) (0)
Bridging (Thionylimido)metal Complexes. (2021) (0)
Homoconjugation in 7‐Boranorbornene and 7‐Boranorbornadiene: Comparison with the Isoelectronic 7‐Norbornenyl and 7‐Norbornadienyl Cations (1993) (0)
Structure and Nonrigidity of B10H‐ 11. An ab initio/IGLO/NMR Study. (1993) (0)
Data underpinning - Fluorine in fragrances: Exploring the difluoromethylene (CF2) group as a conformational constraint in macrocyclic musk lactones. (2015) (0)
CCDC 816093: Experimental Crystal Structure Determination (2012) (0)
Computational Insights into the Catalytic Mechanism of Is‐PETase: An Enzyme Capable of Degrading Poly(ethylene) Terephthalate (2022) (0)
Correlations Between Transition-Metal NMR Chemical Shifts and Reactivities (2000) (0)
Synthetic and Structural Study of peri-Substituted Phosphine-Arsines (2021) (0)
From Computational NMR Spectroscopy to Homogeneous Catalysis: Beyond Static Molecules (2008) (0)
Manganese Catalysed Dehydrogenative Synthesis of Urea Derivatives and Polyureas (2021) (0)
Inside Cover: Conformational Dependence of Through‐Space Tellurium–Tellurium Spin–Spin Coupling in Peri‐Substituted Bis(Tellurides) (Chem. Eur. J. 9/2015) (2015) (0)
A Tribute to Walter Thiel (2009) (0)
Acidity of uranylVI hydrate studied with first-principles molecular dynamics simulations. (2006) (0)
Computational Screening of Anode Coatings for Garnet‐type Solid‐State Batteries (2022) (0)
Theoretical Studies on Giant Fullerenes and on Endohedral Fullerene Complexes (1996) (0)
Shedding light on the mechanism of CO 2 insertion into Ir ( I )-hydroxide and Ir ( I )-alkoxide bonds : a kinetic and computational study (2015) (0)
Boron Compounds. Part 101. Decaethyl‐2,6,8,10‐tetracarba‐nido‐ decaborane(10) ‐ Preparation, Structure in the Solid State, and Stability. (1992) (0)
Synthesis and Chracterisation of Pseudocloso Iridium and Ruthenium Diphenyl Carbaboranes. Molecular Structures of 1,2-Ph2-3-(C6H6)-3,1,2-pseudocloso-RuC2B9H9 and 1,2-Ph2-3-(p-cym)-3,1,2-pseudocloso-RuC2B9H9 and IGLO Calculations on ... (1996) (0)
Determination of the molecular structure of tetrakis(trimethylsilyl)hydrazine, N2(SiMe3)4, in the gas phase by electron diffraction (1997) (0)
Does perdeuteration increase the polarity of Janus face cycloalkanes? (2022) (0)
Molecular Structure of Trifluorophosphine Tetraborane(8), B4H8PF3, as Determined in the Gas Phase by Electron Diffraction and ab initio Computations. (1997) (0)
Speciation of peroxovanadium(V) complexes studied by first-principles molecular dynamics simulations and ⁵¹V NMR chemical shift computations (2007) (0)
Theoretical Studies of Structures of Vanadium Complexes: Reactivities and 51V NMR Chemical Shifts in Solution (2004) (0)
Towards Computational Modeling of Ligand Binding to the ILPR G-Quadruplex (2023) (0)
Origin of the Diastereoselectivity of the Heterogeneous Hydrogenation of a Substituted Indolizine (2020) (0)
Modelling uranyl chemistry in liquid ammonia from density functional theory. (2018) (0)
CCDC 766918: Experimental Crystal Structure Determination (2010) (0)
Bonding in Pyrazolylborane: An ab initio/IGLO/NMR Study. (1990) (0)
Synthesis and Properties of 1,2,4,3‐Thiadiazaboretidines. Crystal Structure of 2,4‐Di‐tert‐butyl‐3‐phenyl‐1,2,4,3‐thiadiazaboretidine (1991) (0)
Structure and Stability of Aquotetrafluorouranyl(VI) in the Solid State. Density (2008) (0)
The Gold ( I )-Catalyzed Protodecarboxylation Mechanism (2015) (0)
Homodiboriranides. The Simplest Negatively Charged Homoaromatic Compounds. (1992) (0)
Theoretical Studies of Vanadium Complexes: Reactivities and 51V NMR Chemical Shifts in Solution (2005) (0)
Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes. (2021) (0)
Br 2 ∙ NH 3 : Synthesis , Crystal Structure , and Speciation in Liquid Ammonia Solution by First-Principles Molecular Dynamics Simulations . † (2015) (0)

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What Schools Are Affiliated With Michael Bühl?

Michael Bühl is affiliated with the following schools:

University of St Andrews
University of Rostock
University of Edinburgh
University of Zagreb
Technical University of Munich
University of Zurich
University of Cambridge