Browsing Kjemisk institutt by Author "Balcells, David"

Now showing items 1-9 of 9

  • A DFT Perspective on Diels-Alder Organocatalysts Based on Substituted Phosphoramides 
    Wåhlander, Jakob Karl Kristoffer; Amedjkouh, Mohamed; Balcells, David (Journal article / Tidsskriftartikkel / SubmittedVersion, 2019)
    Phosphoramides are an interesting alternative to the thiourea motif that has long been used in organocatalysis. In the R1N(H)-P(O)(R3)-N(H)R2 formulation, phosphoramides give the advantage of having a third variable ...
  • Deep learning metal complex properties with natural quantum graphs 
    Kneiding, Hannes; Lukin, Ruslan; Lang, Lucas; Reine, Simen; Pedersen, Thomas Bondo; De Bin, Riccardo; Balcells, David (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Machine learning can make a strong contribution to accelerating the discovery of transition metal complexes (TMC). These compounds will play a key role in the development of new technologies for which there is an urgent ...
  • First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics 
    Castro, Abril C; Balcells, David; Repisky, Michal; Helgaker, Trygve; Cascella, Michele (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    1H NMR spectroscopy has become an important technique for the characterization of transition-metal hydride complexes, whose metal-bound hydrides are often difficult to locate by X-ray diffraction. In this regard, the ...
  • Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex 
    Friederich, Pascal; Dos Passos Gomes, Gabriel; De Bin, Riccardo; Aspuru-Guzik, Alán; Balcells, David (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    Homogeneous catalysis using transition metal complexes is ubiquitously used for organic synthesis, as well as technologically relevant in applications such as water splitting and CO2 reduction. The key steps underlying ...
  • Quantum chemical modeling of the reaction path of chorismate mutase based on the experimental substrate/product complex 
    Burschowsky, Daniel; Krengel, Ute; Uggerud, Einar; Balcells, David (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
    Chorismate mutase is a well‐known model enzyme, catalyzing the Claisen rearrangement of chorismate to prephenate. Recent high‐resolution crystal structures along the reaction coordinate of this enzyme enabled computational ...
  • Rational selection of co-catalysts for the deaminative hydrogenation of amides 
    Artús Suàrez, Lluís; Jayarathne, Upul; Balcells, David; Bernskoetter, Wesley H.; Hazari, Nilay; Jaraiz, Martin; Nova, Ainara (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    The catalytic hydrogenation of amides is an atom economical method to synthesize amines. Previously, it was serendipitously discovered that the combination of a secondary amide co-catalyst with (iPrPNP)Fe(H)(CO) (iPrPNP = ...
  • Synthesis, Characterization, and Reactivity of Cyclometalated Gold(III) Dihalide Complexes in Aqua Regia 
    Levchenko, Vladimir; Nova, Ainara; Øien-Ødegaard, Sigurd; Balcells, David; Tilset, Mats (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    A range of N,C‐chelated, cyclometalated gold(III) complexes Au(ppyR)X2 have been prepared and characterized by spectroscopic, crystallographic, and computational means. Here, ppyH is 2‐phenylpyridine dicarboxylic acid ...
  • tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes 
    Balcells, David; Skjelstad, Bastian (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    We report the transition metal quantum mechanics (tmQM) data set, which contains the geometries and properties of a large transition metal–organic compound space. tmQM comprises 86,665 mononuclear complexes extracted from ...
  • trans-Mutation at Gold(III): A mechanistic study of a catalytic acetylene functionalization via a double insertion pathway 
    Holmsen, Marte Sofie; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd; Heyn, Richard H.; Tilset, Mats; Laurenczy, Gábor (Journal article / Tidsskriftartikkel / SubmittedVersion, 2017)
    The Au(III) complex Au(tpy)(OAcF)2 (OAcF = OCOCF3; tpy = 2-(p-tolyl)pyridine) catalyzes the anti addition of trifluoroacetic acid (HOAcF) to acetylene to furnish vinyl trifluoroacetate. The Au(III) vinyl complex ...