Search Results - "Bühl, Michael"

Revisiting the Reviewed: A Meta‐Analysis of Computational Studies on Transition Metal‐Catalyzed Hydrogenation Reactions by Ahmad, Shahbaz, Bühl, Michael

“…Abstract This review of reviews attempts to systematically analyze the recent advancements in transition metal‐catalyzed hydrogenation reactions as discussed…”
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Hydrogen Generation from Alcohols Catalyzed by Ruthenium−Triphenylphosphine Complexes: Multiple Reaction Pathways by Sieffert, Nicolas, Bühl, Michael

“…We report a comprehensive density functional theory (DFT) study of the mechanism of the methanol dehydrogenation reaction catalyzed by [RuH2(H2)(PPh3)3]. Using…”
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Hyperconjugation Is the Source of Helicity in Perfluorinated n‐Alkanes by Cormanich, Rodrigo A., O'Hagan, David, Bühl, Michael

“…Hyperconjugative, steric, and electrostatic effects were evaluated as possible sources of the helicity in linear perfluorinated alkanes through analysis of…”
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Sulfur and Phosphorus Oxyacid Radicals by Bühl, Michael, Hutson, Tallulah, Missio, Alice, Walton, John C

“…We report a computational study of the little-studied neutral bisulfite, bisulfate, dihydro-phosphite, and dihydro-phosphate radicals (HSO x •, H2PO x •, x =…”
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Geometries of Transition-Metal Complexes from Density-Functional Theory by Bühl, Michael, Kabrede, Hendrik

“…Several levels of density functional theory, i.e., various combinations of exchange-correlation functionals and basis sets, have been employed to compute…”
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Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study by Goodfellow, Alister S., Bühl, Michael

“…A range of modern density functional theory (DFT) functionals have been benchmarked against experimentally determined metal hydride bond strengths for three…”
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Towards Computational Modeling of Ligand Binding to the ILPR G-Quadruplex by Zhang, Xiaotong, Barrow, John, van Mourik, Tanja, Bühl, Michael

“…Using a combination of unconstrained and constrained molecular dynamics simulations, we have evaluated the binding affinities between two porphyrin derivatives…”
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Does Perdeuteration Increase the Polarity of Janus Face Cycloalkanes? by Fang, Zeguo, Yu, Cihang, Bühl, Michael, O'Hagan, David

“…Stimulated by a suggestion of the late Professor Jack D. Dunitz, that perdeuterated Janus face cycloalkanes may be more polar than their unlabelled forms, the…”
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Structure and Dynamics of Iron Pentacarbonyl by Portius, Peter, Bühl, Michael, George, Michael W, Grevels, Friedrich-Wilhelm, Turner, James J

“…The dynamics of CO ligand scrambling in Fe­(CO)5 has been investigated by linear infrared spectroscopy in supercritical xenon solution. The activation barrier…”
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Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei by Schattenberg, Caspar Jonas, Lehmann, Morten, Bühl, Michael, Kaupp, Martin

“…A wide range of density functionals from all rungs of Jacob’s ladder have been evaluated systematically for a set of experimental 3d transition-metal NMR…”
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Density Functional Theory Study of Pd Aggregation on a Pyridine‐Terminated Self‐Assembled Monolayer by Yao, Zhen, Buck, Manfred, Bühl, Michael

“…By using density functional theory calculations, the initial steps towards Pd metal cluster formation on a pyridine‐terminated self‐assembled monolayer (SAM)…”
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Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study by Sieffert, Nicolas, Bühl, Michael

“…The binding enthalpy of a triphenylphosphine ligand in Ru(CO)Cl(PPh3)3(CHCHPh) is studied with “standard” (BP86 and B3LYP), dispersion-corrected (B3LYP-D and…”
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Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory by Bühl, Michael, Reimann, Christoph, Pantazis, Dimitrios A, Bredow, Thomas, Neese, Frank

“…A set of 41 metal−ligand bond distances in 25 third-row transition-metal complexes, for which precise structural data are known in the gas phase, is used to…”
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Manganese-Catalyzed Dehydrogenative Synthesis of Urea Derivatives and Polyureas by Owen, Aniekan Ekpenyong, Preiss, Annika, McLuskie, Angus, Gao, Chang, Peters, Gavin, Bühl, Michael, Kumar, Amit

“…Urea derivatives have significant applications in the synthesis of resin precursors, dyes, agrochemicals, and pharmaceutical drugs. Furthermore, polyureas are…”
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Rational Design of a Facially Coordinating P,N,N Ligand for Manganese‐Catalysed Enantioselective Hydrogenation of Cyclic Ketones by Oates, Conor L., Goodfellow, Alister S., Bühl, Michael, Clarke, Matthew L.

“…DFT calculations on the full catalytic cycle for manganese catalysed enantioselective hydrogenation of a selection of ketones have been carried out at the…”
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Calculations of One-Electron Redox Potentials of Oxoiron(IV) Porphyrin Complexes by Castro, Ludovic, Bühl, Michael

“…Density functional theory calculations have been performed to calculate the one-electron redox potential for a series of oxoiron(IV) porphyrin complexes of the…”
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Synthesis of Polyethyleneimines from the Manganese‐Catalysed Coupling of Ethylene Glycol and Ethylenediamine by Brodie, Claire N., Owen, Aniekan E., Kolb, Julian S., Bühl, Michael, Kumar, Amit

“…Polyethyleneimines find many applications in products such as detergents, adhesives, cosmetics, and for processes such as tissue culture, gene therapy, and CO2…”
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Exploiting decarbonylation and dehydrogenation of formamides for the synthesis of ureas, polyureas, and poly(urea-urethanes) by Luk, James, Goodfellow, Alister S, More, Nachiket Deepak, Bühl, Michael, Kumar, Amit

“…Urea derivatives, polyureas, and poly(urea-urethanes) are materials of great interest. However, their current methods of synthesis involve toxic feedstocks -…”
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Ab Initio Molecular Dynamics Investigation of Beryllium Complexes by Raymond, Onyekachi, Bühl, Michael, Lane, Joseph R, Henderson, William, Brothers, Penelope J, Plieger, Paul G

“…Structures of aqueous [Be­(H2O)4]2+, its outer-sphere and inner-sphere complexes with F–, Cl–, and SO4 2–, and dinuclear complexes with a [Be2(κ-OH)­(κ-SO4)]+…”
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Infrared Dynamics of Iron Carbonyl Diene Complexes by Turner, James J, Bühl, Michael

“…The temperature dependence of the low-frequency C–O bands in the IR spectrum of [(η4-norbornadiene)­Fe­(CO)3], reminiscent of signal coalescence in dynamic…”
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