Searching the Chemical Space of Bicyclic Dienes for Molecular Solar Thermal Energy Storage Candidates
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Searching the Chemical Space of Bicyclic Dienes for Molecular Solar Thermal Energy Storage Candidates. / Hillers-Bendtsen, Andreas Erbs; Elholm, Jacob Lynge; Obel, Oscar Berlin; Hölzel, Helen; Moth-Poulsen, Kasper; Mikkelsen, Kurt V.
I: Angewandte Chemie - International Edition, Bind 62, Nr. 40, e202309543, 2023.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Searching the Chemical Space of Bicyclic Dienes for Molecular Solar Thermal Energy Storage Candidates
AU - Hillers-Bendtsen, Andreas Erbs
AU - Elholm, Jacob Lynge
AU - Obel, Oscar Berlin
AU - Hölzel, Helen
AU - Moth-Poulsen, Kasper
AU - Mikkelsen, Kurt V.
N1 - Funding Information: Financial support is acknowledged from the European Commission (Grant No. 765739), and the Danish Council for Independent Research, DFF‐0136‐00081B. Publisher Copyright: © 2023 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH.
PY - 2023
Y1 - 2023
N2 - Photoswitches are molecular systems that are chemically transformed subsequent to interaction with light and they find potential application in many new technologies. The design and discovery of photoswitch candidates require intricate molecular engineering of a range of properties to optimize a candidate to a specific applications, a task which can be tackled efficiently using quantum chemical screening procedures. In this paper, we perform a large scale screening of approximately half a million bicyclic diene photoswitches in the context of molecular solar thermal energy storage using ab initio quantum chemical methods. We further device an efficient strategy for scoring the systems based on their predicted solar energy conversion efficiency and elucidate potential pitfalls of this approach. Our search through the chemical space of bicyclic dienes reveals systems with unprecedented solar energy conversion efficiencies and storage densities that show promising design guidelines for next generation molecular solar thermal energy storage systems.
AB - Photoswitches are molecular systems that are chemically transformed subsequent to interaction with light and they find potential application in many new technologies. The design and discovery of photoswitch candidates require intricate molecular engineering of a range of properties to optimize a candidate to a specific applications, a task which can be tackled efficiently using quantum chemical screening procedures. In this paper, we perform a large scale screening of approximately half a million bicyclic diene photoswitches in the context of molecular solar thermal energy storage using ab initio quantum chemical methods. We further device an efficient strategy for scoring the systems based on their predicted solar energy conversion efficiency and elucidate potential pitfalls of this approach. Our search through the chemical space of bicyclic dienes reveals systems with unprecedented solar energy conversion efficiencies and storage densities that show promising design guidelines for next generation molecular solar thermal energy storage systems.
KW - Bicyclic Dienes
KW - High Troughput Screening
KW - Photoswitches
KW - Quantum Chemistry
KW - Solar Energy Storage
U2 - 10.1002/anie.202309543
DO - 10.1002/anie.202309543
M3 - Journal article
C2 - 37489860
AN - SCOPUS:85168898145
VL - 62
JO - Angewandte Chemie International Edition
JF - Angewandte Chemie International Edition
SN - 1433-7851
IS - 40
M1 - e202309543
ER -
ID: 366268717