Latest Publications

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...

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

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

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

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

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

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

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

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

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