193 citations · 358 across the 7 of their papers we have counts for
7 papers
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Dual photoisomerization mechanism of azobenzene embedded in a lipid membrane
Silvio Osella, Giovanni Granucci, Maurizio Persico +1
The photoisomerization of chromophores embedded in biological environments is of high importance for biomedical applications, but it is still challenging to define the photoisomeri…
Strong coupling with light enhances the photoisomerization quantum yield of azobenzene
Jacop Fregoni, Giovanni Granucci, Maurizio Persico +1
The strong coupling between molecules and photons in resonant cavities offers a new toolbox to manipulate photochemical reactions. While the quenching of photochemical reactions in…
Excited state dynamics of some nonsteroidal anti-inflammatory drugs: a surface-hopping investigation
Neus Aguilera-Porta, Ines Corral, Jordi Munoz-Muriedas +1
Here we present a computational investigation of the excited state dynamics of 5 different active medical substances (aspirin, ibuprofen, carprofen, suprofen, indomethacin) which b…
Unveiling the photophysics of thiourea from CASPT2/CASSCF potential energy surfaces and singlet/triplet excited state molecular dynamics simulations
Neus Aguilera Porta, Giovanni Granucci, Jordi Munoz-Muriedas +1
This work describes the decay mechanism of photoexcited thiourea, both in gas phase and in solution, from the information inferred from the topography of the excited and ground sta…
Manipulating azobenzene photoisomerization through strong light-molecule coupling
Jacopo Fregoni, Giovanni Granucci, Emanuele Coccia +2
The formation of hybrid light-molecule states (polaritons) offers a new strategy to manipulate the photochemistry of molecules. To fully exploit its potential, one needs to build a…