Zobrazeno 1 - 10
of 361
pro vyhledávání: '"Kurt V, Mikkelsen"'
Autor:
Hector H. Corzo, Andreas Erbs Hillers-Bendtsen, Ashleigh Barnes, Abdulrahman Y. Zamani, Filip Pawłowski, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen, Dmytro Bykov
Publikováno v:
Frontiers in Chemistry, Vol 11 (2023)
Externí odkaz:
https://doaj.org/article/14c7a5cf2dce4af3aaf39f19a4851db7
Autor:
Hector H. Corzo, Andreas Erbs Hillers-Bendtsen, Ashleigh Barnes, Abdulrahman Y. Zamani, Filip Pawłowski, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen, Dmytro Bykov
Publikováno v:
Frontiers in Chemistry, Vol 11 (2023)
This study examines the computational challenges in elucidating intricate chemical systems, particularly through ab-initio methodologies. This work highlights the Divide-Expand-Consolidate (DEC) approach for coupled cluster (CC) theory—a linear-sca
Externí odkaz:
https://doaj.org/article/8941507d0e3b4b908ce7a19d850379b8
Autor:
Mads Georg Rasmussen, Malte Frydenlund Jespersen, Olivier Blacque, Kurt V. Mikkelsen, Michal Juríček, Mogens Brøndsted Nielsen
Publikováno v:
Energy Science & Engineering, Vol 10, Iss 5, Pp 1752-1762 (2022)
Abstract Organic photovoltaics relies on the development of stable chromophores and redox‐active organic molecules with tailor‐made HOMO/LUMO energies. Here, we present the synthesis and properties of novel dyads composed of boron subphthalocyani
Externí odkaz:
https://doaj.org/article/fd0f4aa3923142cb8bf817bd92878eff
Device engineering of organic solar cells based on a boron subphthalocyanine electron donor molecule
Autor:
Mehrad Ahmadpour, Michela Prete, Um Kanta Aryal, Anne Ugleholdt Petersen, Mariam Ahmad, Horst-Günter Rubahn, Malte F Jespersen, Kurt V Mikkelsen, Vida Turkovic, Mogens Brøndsted Nielsen, Morten Madsen
Publikováno v:
JPhys Materials, Vol 6, Iss 1, p 014008 (2023)
A boron subphthalocyanine molecule has been employed as a novel electron donor in organic solar cells (OPVs), and optimized in terms of composition and device structure in small molecule solar cells. It is demonstrated that the power conversion effic
Externí odkaz:
https://doaj.org/article/f44090765a4445148b91d783b7bf1ce4
Autor:
Martin Drøhse Kilde, Adrian H. Murray, Cecilie Lindholm Andersen, Freja Eilsø Storm, Katrin Schmidt, Anders Kadziola, Kurt V. Mikkelsen, Frank Hampel, Ole Hammerich, Rik R. Tykwinski, Mogens Brøndsted Nielsen
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-9 (2019)
6,6,12-graphyne is an intriguing synthetic allotrope of carbon that is predicted to have unique electronic properties but has not been successfully synthesized. Here, the authors prepare a series of radiaannulene oligomers that can be regarded as lar
Externí odkaz:
https://doaj.org/article/692d0972c3a646db833e134adb200408
Autor:
Mads Koerstz, Anders S. Christensen, Kurt V. Mikkelsen, Mogens Brøndsted Nielsen, Jan H. Jensen
Publikováno v:
PeerJ Physical Chemistry, Vol 3, p e16 (2021)
The dihydroazulene/vinylheptafulvene (DHA/VHF) thermocouple is a promising candidate for thermal heat batteries that absorb and store solar energy as chemical energy without the need for insulation. However, in order to be viable the energy storage c
Externí odkaz:
https://doaj.org/article/bf6e49f482444593b0bfa1ce3e46ab11
Autor:
Catriona A. O’Shea, Rasmus Fromsejer, Stephan P. A. Sauer, Kurt V. Mikkelsen, Lars Hemmingsen
Publikováno v:
Physical Chemistry Chemical Physics. 25:12277-12283
DFT functionals are tested against CCSD(T) for the calculation of EFGs, and applied to model systems of the CueR metal site. Large model systems are required for accurate results. Nuclear decay of Ag(i) to Cd(ii) leads to distortion of the metal site
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a0b3887b2c43e768f9c296150c78c279
https://doi.org/10.1039/d2cp05574k
https://doi.org/10.1039/d2cp05574k
Autor:
Cancan Huang, Martyn Jevric, Anders Borges, Stine T. Olsen, Joseph M. Hamill, Jue-Ting Zheng, Yang Yang, Alexander Rudnev, Masoud Baghernejad, Peter Broekmann, Anne Ugleholdt Petersen, Thomas Wandlowski, Kurt V. Mikkelsen, Gemma C. Solomon, Mogens Brøndsted Nielsen, Wenjing Hong
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-7 (2017)
The conductance across single-molecule junctions is highly dependent on the electronic properties of the molecule in question. Here the authors use this fact to monitor a photo-thermal reaction by analysing break junction data, and observe significan
Externí odkaz:
https://doaj.org/article/123faf7c86a841ce9c18e764afe19d8e
Autor:
Andreas Erbs Hillers-Bendtsen, Yogesh Todarwal, Michael Pittelkow, Patrick Norman, Kurt V. Mikkelsen
Publikováno v:
The Journal of Physical Chemistry A. 126:6467-6472
Helicenes are of general interest due to the significant chiral signals in both absorption- and emission-based spectroscopy. Herein, the spectroscopic properties of four recently synthesized azaoxahelicenes are studied using density functional theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7eb519124f9eadc94512a78177b8fd21
https://doi.org/10.1021/acs.jpca.2c05721
https://doi.org/10.1021/acs.jpca.2c05721
Experimental studies show large isotope-dependent effects in the photolysis rates of formaldehyde isotopologues, that are both wavelength and pressure dependent. These effects are on the order of 10-20% for 13C and 18O (L. Feilberg et. al, J. Phys. C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a910fcea7ddc65d6f7a4b51377b831d3
https://doi.org/10.5194/egusphere-egu23-7308
https://doi.org/10.5194/egusphere-egu23-7308
