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...

Full description

Saved in:

Bibliographic Details
Published in:	Journal of computational chemistry Vol. 41; no. 10; pp. 1045 - 1058
Main Authors:	Rivera, Miguel, Dommett, Michael, Sidat, Amir, Rahim, Warda, Crespo‐Otero, Rachel
Format:	Journal Article
Language:	English
Published:	Hoboken, USA John Wiley & Sons, Inc 15.04.2020 Wiley Subscription Services, Inc
Subjects:	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
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Be the first to leave a comment!