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Chemical Theory and Modelling Group

PSL University - Chimie ParisTech

Latest Publications

Combined computational and experimental study of CdSeS/ZnS nanoplatelets: structural, vibrational an

Combined computational and experimental study of CdSeS/ZnS nanoplatelets: structural, vibrational an

Langmuir 2018 DOI: 10.1021/acs.langmuir.8b02245 In the past few years, core–shell nanoparticles have opened new perspectives for the...

Quantifying partial hole-particle distance at the excited state: A revised version of the DCT index

Quantifying partial hole-particle distance at the excited state: A revised version of the DCT index

Chemical Physics Letters 2019 DOI: 10.1016/j.cplett.2018.10.060 A modified version of the DCT index, based on total density analysis and...

Implicit solvation using a generalized finite-difference approach in
CRYSTAL: implementation and res

Implicit solvation using a generalized finite-difference approach in CRYSTAL: implementation and res

Journal of Chemical Theory and Computation 2018 DOI: 10.1021/acs.jctc.8b00762 We present the implementation of an implicit solvation...

Aggregation-caused quenching versus crystallization induced emission in thiazolo[5,4-b]thieno[3,2-e]

Aggregation-caused quenching versus crystallization induced emission in thiazolo[5,4-b]thieno[3,2-e]

Physical Chemistry Chemical Physics 2019 DOI: 10.1039/c8cp04730h We report a QM (TD-DFT) and QM/QM′ (ONIOM) study of the modulation of...

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