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Chemical Theory and Modelling Group

PSL University - Chimie ParisTech

Latest Publications

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...

Photophysical Properties of Fluorescent Imaging Biological Probes of Nucleic Acids: SAC-CI and TD-DF

Photophysical Properties of Fluorescent Imaging Biological Probes of Nucleic Acids: SAC-CI and TD-DF

Journal of Computational Chemistry 2018 DOI:10.1002/jcc.25553 Recently, exciton‐controlled hybridization‐sensitive fluorescent...

Communication: Accurate description of interaction energies and three-body effects in weakly bound m

The Journal of Chemical Physics 2018 DOI: 10.1063/1.5042153 We apply a recently developed parameter-free double-hybrid density functional...

Pyrimidyl-substituted anthracene fluorophores: Syntheses, absorption spectra, and photophysical prop

Pyrimidyl-substituted anthracene fluorophores: Syntheses, absorption spectra, and photophysical prop

Dyes and Pigments 2018 DOI: 10.1016/j.dyepig.2018.07.027 Twelve new polycyclic aromatic chromophores whose structures recall...

A range-separated double-hybrid functional from nonempirical constraints

A range-separated double-hybrid functional from nonempirical constraints

Journal of the Chemical Theory and Computation 2018 DOI: 10.1021/acs.jctc.8b00261 On the basis of our previous developments in the field...

Accuracy of TD-DFT Geometries: A Fresh Look

Accuracy of TD-DFT Geometries: A Fresh Look

Journal of Chemical Theory and Computation 2018 DOI: 10.1021/acs.jctc.8b00311 We benchmark a panel of 48 DFT exchange–correlation...

Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals

Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals

Advanced Materials 2018 DOI: 10.1002/adma.201800817 Mechanofluorochromic molecular materials display a change in fluorescence color...

Design of dendritic core carbazole-based hole transporting materials for
efficient and stable hybrid

Design of dendritic core carbazole-based hole transporting materials for efficient and stable hybrid

Organic Electronics 2018 DOI: 10.1016/j.orgel.2018.05.024 pdf Designing organic molecules efficient for charge extraction and transport...

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