Zobrazeno 1 - 10
of 35
pro vyhledávání: '"Artem, Fediai"'
Autor:
Artem Fediai, Patrick Reiser, Jorge Enrique Olivares Peña, Pascal Friederich, Wolfgang Wenzel
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-7 (2023)
Abstract HOMO and LUMO energies are critical molecular properties that typically require high accuracy computations for practical applicability. Until now, a comprehensive dataset containing sufficiently accurate HOMO and LUMO energies has been unava
Externí odkaz:
https://doaj.org/article/6e17245b13eb4c48a8bbddea8dca625b
Autor:
Jonas Armleder, Tobias Neumann, Franz Symalla, Timo Strunk, Jorge Enrique Olivares Peña, Wolfgang Wenzel, Artem Fediai
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-9 (2023)
Doping is widely adopted to make organic semiconductors more conductive, yet the impact of molecular electronic properties on doping performance is still not fully understood. Armleder et al. compute host-dopant interactions and show that a short-ran
Externí odkaz:
https://doaj.org/article/692677aabdff47c1b6adc9fa7f860150
Autor:
Ali Deniz Özdemir, Pramit Barua, Felix Pyatkov, Frank Hennrich, Yuan Chen, Wolfgang Wenzel, Ralph Krupke, Artem Fediai
Publikováno v:
Communications Physics, Vol 4, Iss 1, Pp 1-12 (2021)
The need for reduced dimensions of future devices pushes the limits of essential Si-based components and so alternative materials, such as carbon nanotubes or graphene, are being investigated as alternatives, but with new materials come new challenge
Externí odkaz:
https://doaj.org/article/53323d1f66e14ba4b583453067e561d9
Autor:
Artem Fediai, Patrick Reiser, Jorge Enrique Olivares Peña, Wolfgang Wenzel, Pascal Friederich
Publikováno v:
Machine Learning: Science and Technology, Vol 4, Iss 3, p 035045 (2023)
Accurate prediction of the ionization potential and electron affinity energies of small molecules are important for many applications. Density functional theory (DFT) is computationally inexpensive, but can be very inaccurate for frontier orbital ene
Externí odkaz:
https://doaj.org/article/49feba63772b4741ae246f56b447cc7a
Autor:
Simon Kaiser, Tobias Neumann, Franz Symalla, Tobias Schlöder, Artem Fediai, Pascal Friederich, Wolfgang Wenzel
Publikováno v:
Frontiers in Chemistry, Vol 9 (2021)
Organic semiconductors (OSC) are key components in applications such as organic photovoltaics, organic sensors, transistors and organic light emitting diodes (OLED). OSC devices, especially OLEDs, often consist of multiple layers comprising one or mo
Externí odkaz:
https://doaj.org/article/d1aa3616bc864c5aa428f17b33ad971d
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-7 (2019)
Though conductivity doping in organic semiconductors has been widely studied in organic electronics, a clear mechanistic picture that explains the phenomenon is still lacking. Here, the authors report a theoretical approach to elucidate the role of d
Externí odkaz:
https://doaj.org/article/24d2f068039e48dd87f2a1db6ff4fe21
Autor:
Nithin Suryadevara, Athanassios K. Boudalis, Jorge Enrique Olivares Peña, Eufemio Moreno-Pineda, Artem Fediai, Wolfgang Wenzel, Philippe Turek, Mario Ruben
Publikováno v:
Journal of the American Chemical Society. 145:2461-2472
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49a0bbd09840a497ae84112ad7550c49
https://doi.org/10.1021/jacs.2c11760
https://doi.org/10.1021/jacs.2c11760
Autor:
Jonas Armleder, Simon Kaiser, Timo Strunk, Tobias Neumann, Artem Fediai, Franz Symalla, Wolfgang Wenzel
Publikováno v:
SID Symposium Digest of Technical Papers. 51:630-633
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a53f1e25516751a25ddedd894228e025
https://doi.org/10.1002/sdtp.13946
https://doi.org/10.1002/sdtp.13946
Publikováno v:
Physical chemistry, chemical physics, 22 (18), 10256-10264
Conductivity doping of organic semiconductors is an essential prerequisite for many organic devices, but the specifics of dopant activation are still not well understood. Using many-body simulations that include Coulomb interactions and dopant ioniza
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5078bb274ede178a1ce56e25566089b
https://doi.org/10.1039/d0cp01333a
https://doi.org/10.1039/d0cp01333a
Autor:
Athanassios K, Boudalis, Jorge-Enrique, Olivares-Peña, Eufemio, Moreno-Pineda, Artem, Fediai, Wolfgang, Wenzel, Philippe, Turek, Mario, Ruben
Publikováno v:
Chemical communications (Cambridge, England). 57(87)
FID-detected nutations of the antiferromagnetic crystal form of [Y(pc)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::fac3241adbf187a9fdd161cbe72825d1
https://pubmed.ncbi.nlm.nih.gov/34652347
https://pubmed.ncbi.nlm.nih.gov/34652347