fromage: A library for the study of molecular crystal excited states at the aggregate scale

The study of photoexcitations in molecular aggregates faces the twofold problem of the increased computational cost associated with excited states and the complexity of the interactions among the constituent monomers. A mechanistic investigation of these processes requires the analysis of the interm...

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Vydané v:	Journal of computational chemistry Ročník 41; číslo 10; s. 1045 - 1058
Hlavní autori:	Rivera, Miguel, Dommett, Michael, Sidat, Amir, Rahim, Warda, Crespo‐Otero, Rachel
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Hoboken, USA John Wiley & Sons, Inc 15.04.2020 Wiley Subscription Services, Inc
Predmet:	Aggregates Excitation exciton Excitons molecular aggregate Obstacle avoidance ONIOM Organic chemistry photochemistry Python library Software and Updates molecular aggregate ONIOM Python library exciton photochemistry
ISSN:	0192-8651, 1096-987X, 1096-987X
On-line prístup:	Získať plný text
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