Solvent effects on the second harmonic responses of donor–acceptor Stenhouse adducts: from implicit to hybrid solvation models
A Dellai, I Krismer, G Prampolini… - Physical Chemistry …, 2025 - pubs.rsc.org
The effect of conformational dynamics and solvent interactions on the second-order
nonlinear optical (NLO) responses of the open and closed forms of a donor–acceptor …
nonlinear optical (NLO) responses of the open and closed forms of a donor–acceptor …
Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4, 5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study
We investigate the effects of solvents on the geometry, absorption spectrum, and first
hyperpolarizability of six push–pull molecules, each containing a 4, 5-dicyanoimidazole …
hyperpolarizability of six push–pull molecules, each containing a 4, 5-dicyanoimidazole …
Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD+ QM simulations
The second-order nonlinear optical (NLO) responses of a donor–acceptor stenhouse adduct
(DASA) are investigated by using a computational approach combining molecular dynamics …
(DASA) are investigated by using a computational approach combining molecular dynamics …
FROG: Exploiting all-atom molecular dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton's QM/MM polarizable …
Quantum mechanical/molecular mechanics (QM/MM) methods are interesting to model the
impact of a complex environment on the spectroscopic properties of a molecule. In this …
impact of a complex environment on the spectroscopic properties of a molecule. In this …
Quantum Chemical Study of a Dihydroazulene‐Spiropyran Multi‐State Multi‐Functional Molecular Switch
Quantum chemistry methods have been enacted to characterize the second‐order nonlinear
optical (NLO) properties of a multi‐state molecular switch containing dihydroazulene and …
optical (NLO) properties of a multi‐state molecular switch containing dihydroazulene and …