Spectroscopy in complex environments from QM–MM simulations
The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …
extraordinary expansion and diversification in the last couple of decades. A great proportion …
Quantitative wave function analysis for excited states of transition metal complexes
The character of an electronically excited state is one of the most important descriptors
employed to discuss the photophysics and photochemistry of transition metal complexes. In …
employed to discuss the photophysics and photochemistry of transition metal complexes. In …
Dye chemistry with time-dependent density functional theory
In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …
Toward a quantitative assessment of electronic transitions' charge-transfer character
We hereby report studies devoted to a topological descriptor of photoinduced electronic
charge density variation. Our novel index, symbolized as ϕ S, consists in the detachment …
charge density variation. Our novel index, symbolized as ϕ S, consists in the detachment …
New insight into the topology of excited states through detachment/attachment density matrices-based centroids of charge
In parallel with the derivation of a novel descriptor (ϕ S) related to chromophores' electronic
excited states topology, the present article emphasizes some congruence of significance …
excited states topology, the present article emphasizes some congruence of significance …
Photochemistry and photophysics of transition metal complexes: Quantum chemistry
C Daniel - Coordination Chemistry Reviews, 2015 - Elsevier
Methodological aspects are highlighted in connection to three important theoretical issues in
the field of transition metal complexes photochemistry and photophysics:(i) accuracy of …
the field of transition metal complexes photochemistry and photophysics:(i) accuracy of …
Understanding DNA under oxidative stress and sensitization: The role of molecular modeling
DNA is constantly exposed to damaging threats coming from oxidative stress, ie, from the
presence of free radicals and reactive oxygen species. Sensitization from exogenous and …
presence of free radicals and reactive oxygen species. Sensitization from exogenous and …
Halochromic luminescent quinoxalinones as a basis for pH-sensing in organic and aqueous solutions
TP Gerasimova, TI Burganov, SA Katsyuba… - Dyes and …, 2021 - Elsevier
The protonation of a series of quinoxalin-2-ones dyes with N, N-dialkylaminostyryl
substituent in different positions of the quinoxalinone (Qon) moiety has been experimentally …
substituent in different positions of the quinoxalinone (Qon) moiety has been experimentally …
Dehalogenation of persistent halogenated organic compounds: A review of computational studies and quantitative structure–property relationships
J Luo, J Hu, X Wei, L Fu, L Li - Chemosphere, 2015 - Elsevier
Dehalogenation is one of the highly important degradation reactions for halogenated
organic compounds (HOCs) in the environment, which is also being developed as a …
organic compounds (HOCs) in the environment, which is also being developed as a …
Transition matrices and orbitals from reduced density matrix theory
T Etienne - The Journal of chemical physics, 2015 - pubs.aip.org
In this contribution, we report two different methodologies for characterizing the electronic
structure reorganization occurring when a chromophore undergoes an electronic transition …
structure reorganization occurring when a chromophore undergoes an electronic transition …