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...

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]

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

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

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

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

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

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

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

Chemical Theory and Modelling Group