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X-ORIGINAL-URL:https://liedlab.net/
X-WR-CALNAME:Laboratoire interdisciplinaire des énergies de demain
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BEGIN:VEVENT
CLASS:PUBLIC
UID:MEC-587b7b833034299fdd5f4b10e7dc9fca@liedlab.net
DTSTART:20260626T090000Z
DTEND:20260626T100000Z
DTSTAMP:20260618T121900Z
CREATED:20260618
LAST-MODIFIED:20260618
PRIORITY:5
SEQUENCE:58
TRANSP:OPAQUE
SUMMARY:Laura Le Bras
DESCRIPTION:Intervenant : Laura Le Bras (Chrono-environnement, Université Marie et Louis Pasteur, Besançon, France)\nTitre : From molecules to aggregates: in silico rationalization of optoelectronic properties of conductive materials\nπ-Conjugated diimide-based materials constitute a versatile platform for the design of high-performance n-type organic semiconductors. However, subtle structural variations such as regioisomerism, heteroannulation and π-core extension strongly influence their optoelectronic properties and supramolecular organization, making their rational design challenging. This presentation highlights the role of in silico approaches in bridging molecular-scale electronic structure and aggregate-level properties. The use of molecular dynamics simulations allows the description of aggregation processes, highlighting noteworthy assemblies. DFT and TD-DFT calculations are then used to rationalize structure-optoelectronic properties and pave the way for the improvement of properties and later on devices.\n
URL:https://liedlab.net/events/seminaire-interne-513-593-135-244-920-492-572-175-585-952-749-774-149-969-710-637-877-164-169-259-197-642-423-951-920-917-259-458-824-415-2-160-902-821-276-703-407-766-496-599-513-984-433/
ORGANIZER;CN=Eric Herbert:MAILTO:eric.herbert@u-paris.fr
CATEGORIES:Evènements scientifiques,Séminaire interne
LOCATION:35 rue Hélène Brion. 75013 Paris
ATTACH;FMTTYPE=image/jpeg:https://liedlab.net/wp-content/uploads/2024/07/color-3207345_1280.jpg
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