Opin vísindi

Fletta eftir titli tímarits "Chemical Science"

Fletta eftir titli tímarits "Chemical Science"

Röðun: Raða: Niðurstöður:

  • Icon
    Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy 
    Kjær, Kasper S.; Van Driel, Tim B.; Harlang, Tobias C. B.; Kunnus, Kristjan; Biasin, Elisa; Ledbetter, Kathryn; Hartsock, Robert W.; Reinhard, Marco E.; Koroidov, Sergey; Li, Lin; Laursen, Mads G.; Hansen, Frederik B.; Vester, Peter; Christensen, Morten; Haldrup, Kristoffer; Nielsen, Martin M.; Ougaard Dohn, Asmus; Pápai, Mátyás I.; Møller, Klaus Braagaard; Chabera, Pavel; Liu, Yizhu; Tatsuno, Hideyuki; Timm, Cornelia; Jarenmark, Martin; Uhlig, Jens; Sundstöm, Villy; Wärnmark, Kenneth; Persson, Petter; Németh, Zoltán; Szemes, Dorottya Sárosiné; Bajnóczi, Éva; Vankó, György; Alonso-Mori, Roberto; Glownia, James M.; Nelson, Silke; Sikorski, Marcin; Sokaras, Dimosthenis; Canton, Sophie E.; Lemke, Henrik T.; Gaffney, Kelly J. (Royal Society of Chemistry (RSC), 2019-04-22)
    Light-driven molecular reactions are dictated by the excited state potential energy landscape, depending critically on the location of conical intersections and intersystem crossing points between potential surfaces where non-adiabatic effects govern ...
  • Icon
    Formation and decay of negative ion states up to 11 eV above the ionization energy of the nanofabrication precursor HFeCo3(CO)12 
    T P, Ragesh Kumar; Bjornsson, Ragnar; Barth, Sven; Ingólfsson, Oddur (Royal Society of Chemistry (RSC), 2017)
    In single electron collisions with the heteronuclear metal carbonyl compound HFeCo3(CO)12 we observe the formation of long-lived negative ion states up to about 20 eV, 11 eV above its ionization energy. These transient negative ions (TNIs) relax through ...
  • Icon
    A model for dinitrogen binding in the E4 state of nitrogenase 
    Thorhallsson, Albert Th.; Benediktsson, Bardi; Bjornsson, Ragnar (Royal Society of Chemistry (RSC), 2019-10-15)
    Molybdenum nitrogenase is one of the most intriguing metalloenzymes in nature, featuring an exotic iron-molybdenum-sulfur cofactor, FeMoco, whose mode of action remains elusive. In particular, the molecular and electronic structure of the N2-binding ...
  • Icon
    Pharmaceutical polymorph control in a drug-mimetic supramolecular gel 
    Foster, Jonathan A.; Damodaran, Krishna Kumar; Maurin, Antoine; Day, Graeme M.; Thompson, Hugh P. G.; Cameron, Gary J.; Bernal, Jenifer Cuesta; Steed, Jonathan W. (Royal Society of Chemistry (RSC), 2017)
    We report the synthesis of a bis(urea) gelator designed to specifically mimic the chemical structure of the highly polymorphic drug substance ROY. Crystallization of ROY from toluene gels of this gelator results in the formation of the metastable red ...
  • Icon
    Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules 
    Ásgeirsson, Vilhjálmur; Bauer, Christoph A.; Grimme, Stefan (Royal Society of Chemistry (RSC), 2017)
    We introduce a fully stand-alone version of the Quantum Chemistry Electron Ionization Mass Spectra (QCEIMS) program [S. Grimme, Angew. Chem. Int. Ed., 2013, 52, 6306] allowing efficient simulations for molecules composed of elements with atomic numbers ...
  • Icon
    Why do RuO2 electrodes catalyze electrochemical CO2 reduction to methanol rather than methane or perhaps neither of those? 
    Tayyebi, Ebrahim; Hussain, Javed; Skulason, Egill (Royal Society of Chemistry (RSC), 2020-09-21)
    The electrochemical CO2reduction reaction (CO2RR) on RuO2and RuO2-based electrodes has been shown experimentally to produce high yields of methanol, formic acid and/or hydrogen while methane formation is not detected. This CO2RR selectivity on RuO2is ...