Kurt V. Mikkelsen
University of Copenhagen
371 Papers
2.9K Citations
Kurt V. Mikkelsen is an academic researcher from University of Copenhagen. The author has contributed to research in topics: Chemistry & Density functional theory. The author has an hindex of 53, co-authored 333 publications. Previous affiliations of Kurt V. Mikkelsen include University at Albany, SUNY & Hebrew University of Jerusalem.
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Papers
Hydration of Atmospheric Molecular Clusters II: Organic Acid–Water Clusters
TL;DR: All three tested organic acids interact significantly more weakly with water compared to the primary nucleation precursor sulfuric acid, which has potential implications for the ice nucleating ability of aerosol particles.
The riddle of the forbidden UV absorption of aqueous nitrate: the oscillator strength of the n →π* transition in NO3- including second order vibronic coupling.
TL;DR: The environmentally relevant n → π* transition in the nitrate anion is doubly forbidden by symmetry, as the Franck-Condon and first order vibronic coupling terms are both zero in the gas phase, and inclusion of the second order vibronics coupling term is essential when calculating the oscillator strength.
High throughput screening of norbornadiene/quadricyclane derivates for molecular solar thermal energy storage.
Jacob L. Elholm,Andreas Erbs Hillers-Bendtsen,Helen Hölzel,Kasper Moth-Poulsen,Kurt V. Mikkelsen +4 more
TL;DR: In this paper , the authors presented a procedure for performing high throughput screening of molecular compounds for molecular solar thermal energy storage devices using extended tight binding (xTB) methods, and compared it to high level density functional theory (DFT) and cluster perturbation (CP) theory calculations.
Molecular solar thermal systems – control of light harvesting and energy storage by protonation/deprotonation
Martin Drøhse Kilde,Paloma Garcia Arroyo,Anders S. Gertsen,Kurt V. Mikkelsen,Mogens Brøndsted Nielsen +4 more
TL;DR: In this paper, a pyridyl substituent was added to the dihydroazulene/vinylheptafulvene photo-/thermoswitch to control the optical properties, energy-releasing back-reactions and energy densities.
A DFT Study of Multimode Switching in a Combined DHA/VHF-DTE/DHB System for Use in Solar Heat Batteries
Anders S. Gertsen,Stine T. Olsen,Søren Lindbæk Broman,Mogens Brøndsted Nielsen,Kurt V. Mikkelsen +4 more
TL;DR: In this paper, a photochromic molecule for solar energy storage has been proposed, combining the dihydroazulene/vinylheptafulvene (DHA/VHF) photo-/thermoswitch with the dithienylethene/dihydrothienobenzothiophene (DTE/DHB) photoswitch.