Knut J. Børve
University of Bergen
92 Papers
802 Citations
Knut J. Børve is an academic researcher from University of Bergen. The author has contributed to research in topics: Ionization energy & X-ray photoelectron spectroscopy. The author has an hindex of 25, co-authored 92 publications. Previous affiliations of Knut J. Børve include University of California, Berkeley & Norwegian University of Science and Technology.
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Papers
Activity of rhodium-catalyzed hydroformylation: added insight and predictions from theory.
TL;DR: The present results constitute the first example of a realistic quantum chemical description of the catalytic cycle of hydroformylation using ligand-modified rhodium carbonyl catalysts and offers unprecedented insight into the electronic and steric factors governing catalytic activity.
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Molecular-Level Insight into Cr/Silica Phillips-Type Catalysts: Polymerization-Active Mononuclear Chromium Sites
Øystein Espelid,Knut J. Børve +1 more
TL;DR: In this paper, the authors examined the potential of polyethylene polymerization over pseudo-octahedral mononuclear Cr(II) sites as well as tetrahedral Cr(2)-B sites with a coordinating silanol moiety.
83
Theoretical models of ethylene polymerization over a mononuclear chromium(II)/silica site
Øystein Espelid,Knut J. Børve +1 more
TL;DR: In this paper, a gradient-corrected density functional theory has been used to compare different routes of initiation and chain propagation with respect to structure, thermodynamical, and kinetical properties.
77
On the Origins of Core-Electron Chemical Shifts of Small Biomolecules in Aqueous Solution: Insights from Photoemission and ab Initio Calculations of Glycineaq
Niklas Ottosson,Knut J. Børve,Daniel Spångberg,Henrik Bergersen,Leif J. Sæthre,Manfred Faubel,Wandared Pokapanich,Gunnar Öhrwall,Olle Björneholm,Bernd Winter +9 more
TL;DR: The first accurate computation of core-level chemical shifts of an aqueous solute in various protonation states is reported, which facilitates an accurate interpretation of photoelectron spectra from larger biomolecular solutes than glycine.
68
Activity of Homogeneous Chromium(III)-Based Alkene Polymerization Catalysts: Lack of Importance of the Barrier to Ethylene Insertion
TL;DR: In this paper, the barrier to ethylene insertion into the chromium−methyl bond in Cp(H2O)CrMe+ was calculated using gradient-corrected density functional theory (DFT) and compared to experimentally recorded activity data for homogeneous Cr(III)-based polymerization catalysts.
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