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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
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
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
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]](https://static.wixstatic.com/media/2847f5_556ea8c45c804a91a36d5a07f4221c1a~mv2.jpg/v1/fill/w_349,h_265,fp_0.50_0.50,lg_1,q_90,enc_auto/2847f5_556ea8c45c804a91a36d5a07f4221c1a~mv2.jpg)
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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