161 citations · 303 across the 13 of their papers we have counts for
13 papers
An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules
Loïse Attal, Cyril Falvo, Pascal Parneix
When a molecule contains more than a few atoms, its full-dimensional dynamics becomes untractable, especially when introducing temperature effects. In such a case, it can be intere…
Modeling the emission spectra of polycyclic aromatic hydrocarbons by recurrent fluorescence
Damien Borja, Florent Calvo, Pascal Parneix +1
Recurrent fluorescence (RF) is an important relaxation mechanism in polycyclic aromatic hydrocarbons (PAHs), which could stabilize them and contribute to the production of aromatic…
Modeling the dynamics of quantum systems coupled to large dimensional baths using effective energy states
Loïse Attal, Cyril Falvo, Florent Calvo +1
The quantum dynamics of a low-dimensional system in contact with a large but finite harmonic bath is theoretically investigated by coarse-graining the bath into a reduced set of ef…
Coherent state switching using vibrational polaritons in an asymmetric double-well potential
Loïse Attal, Florent Calvo, Cyril Falvo +1
The quantum dynamics of vibrational polaritonic states arising from the interaction of a bistable molecule with the quantized mode of a Fabry-Perot microcavity is investigated usin…
Extracting vibrational anharmonicities from short driven molecular dynamics trajectories
Pascal Parneix, Romain Maupin, Loïse Attal +2
Anharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution we show how drive…
Finite-temperature stability of hydrocarbons: fullerenes versus flakes
Ariel Francis Perez-Mellor, Pascal Parneix, Florent Calvo +1
The effects of a finite temperature on the equilibrium structures of hydrocarbon molecules are computationally explored as a function of size and relative chemical composition in h…