A new protocol for the identification of singlet fission sensitizers through computational screening

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F21%3A00352273" target="_blank" >RIV/68407700:21230/21:00352273 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1002/jcc.26753" target="_blank" >https://doi.org/10.1002/jcc.26753</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/jcc.26753" target="_blank" >10.1002/jcc.26753</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A new protocol for the identification of singlet fission sensitizers through computational screening

Popis výsledku v původním jazyce

Although singlet fission presents deep advantages or the generation of solar energy, the list of efficient singlet fission sensitizers is still very short, encouraging the theoreticians to focus their efforts on selecting and designing new candidates. Here, it is presented a computational protocol for the efficient screening of databases to select those species matching the energy requirements for singlet fission. Hence, out of the initial 29,123 species, 254 molecules (0.87%) were found to match singlet fission energy conditions. The consideration of practical concerns such as availability or stability reduced the number to just 24 (0.08%), among which the aminoanthraquinone derivatives are found particularly promising. The proposed protocol correct the deficiencies of the preceding ones, reaching DFT accuracy and minimizing the risk of getting false negatives especially at the early stages of the screening. In addition, this protocol can be used in future high-throughput investigations using datasets composed of millions of species.

Název v anglickém jazyce

A new protocol for the identification of singlet fission sensitizers through computational screening

Popis výsledku anglicky

Although singlet fission presents deep advantages or the generation of solar energy, the list of efficient singlet fission sensitizers is still very short, encouraging the theoreticians to focus their efforts on selecting and designing new candidates. Here, it is presented a computational protocol for the efficient screening of databases to select those species matching the energy requirements for singlet fission. Hence, out of the initial 29,123 species, 254 molecules (0.87%) were found to match singlet fission energy conditions. The consideration of practical concerns such as availability or stability reduced the number to just 24 (0.08%), among which the aminoanthraquinone derivatives are found particularly promising. The proposed protocol correct the deficiencies of the preceding ones, reaching DFT accuracy and minimizing the risk of getting false negatives especially at the early stages of the screening. In addition, this protocol can be used in future high-throughput investigations using datasets composed of millions of species.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/EF15_003%2F0000464" target="_blank" >EF15_003/0000464: Centrum pokročilé fotovoltaiky</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

1096-987X

Svazek periodika

42

Číslo periodika v rámci svazku

31

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

2241-2249

Kód UT WoS článku

000701914900001

EID výsledku v databázi Scopus

2-s2.0-85115996726