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School of Physical and Chemical Sciences

Excited states and solid state modelling

Our research focuses on the development and application of methods to understand the interaction of light with matter. We are particularly interested in phenomena at the interface between molecular and material sciences and nonadiabatic processes including aggregation-induced emission, solid state luminescence enhancement and ultralong phosphorescence.

The Crespo-Otero group develops the code fromage ( for the investigation of excited states in molecular aggregates and crystals.

Recent papers:

Excited state mechanisms in crystalline carbazole: the role of aggregation and isomeric defects (

Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals (

Organic room-temperature phosphorescence from halogen-bonded organic frameworks: hidden electronic effects in rigidified chromophores (!divAbstract)

Molecular and crystalline requirements for solid state fluorescence exploiting excited state intramolecular proton transfer (!divAbstract)

Aggregation-Induced Emission in the Tetraphenylthiophene Crystal: The Role of Triplet States (

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

ONIOM(QM:QM′) Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals(

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