A5050714149- Atomic and Molecular Physics
- Advanced Chemical Physics Studies
- X-ray Spectroscopy and Fluorescence Analysis
- Spectroscopy and Quantum Chemical Studies
- Molecular spectroscopy and chirality
- Electron and X-Ray Spectroscopy Techniques
- Mass Spectrometry Techniques and Applications
- Semiconductor materials and devices
- Astrophysics and Star Formation Studies
- Extraction and Separation Processes
- Molecular Junctions and Nanostructures
- Free Radicals and Antioxidants
- Integrated Circuits and Semiconductor Failure Analysis
- Laser-Matter Interactions and Applications
- Quantum and electron transport phenomena
- Photochemistry and Electron Transfer Studies
- Electrochemical Analysis and Applications
- Recycling and Waste Management Techniques
- Physics of Superconductivity and Magnetism
- Curcumin's Biomedical Applications
- Atmospheric Ozone and Climate
- Porphyrin and Phthalocyanine Chemistry
- Analytical Chemistry and Chromatography
- Ion-surface interactions and analysis
- Silicon and Solar Cell Technologies
Scuola Normale Superiore
2018-2021
Sorbonne Université
2017-2020
Laboratoire de Chimie Physique - Matière et Rayonnement
2016-2020
Centre National de la Recherche Scientifique
2017-2019
University of Pisa
2019
Norwegian University of Science and Technology
2019
UPMC Health System
2018
Délégation Paris 6
2018
The novel polarizable FQFμ force field is proposed and coupled to a quantum mechanical (QM) SCF Hamiltonian. peculiarity of the resulting QM/FQFμ approach stands in fact polarization effects are modeled terms both fluctuating charges dipoles, which vary as response external electric field/potential. Remarkably, defined three parameters: electronegativity chemical hardness, well-defined density functional theory, polarizability, physically observable. Such parameters numerically adjusted...
We present a combined theoretical and experimental study on the UV-vis spectra of enol–keto (EK) keto–keto (KK) tautomeric forms curcumin dissolved in aqueous solution.
Fully polarizable QM/MM approach based on fluctuating charges and dipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15 2233-2245), is extended to the calculation of vertical excitation energies solvated molecular systems. Excitation are defined within two different solvation regimes, i.e. linear response (LR), where MM portion adjusted QM transition density, corrected-Linear Response (cLR) in which relaxed thus being able account for charge equilibration excited state. The model,...
We present a computational study on the spectroscopic properties of UV‐Vis absorbing dyes in water solution. model solvation environment by using both continuum and discrete models, with without polarization, to establish how physical chemical solute–solvent interaction may affect response aqueous systems. Seven different compounds were chosen, representing classes organic molecules. The classical atomistic description solvent molecules was enriched polarization effects treated means...
Spectral probes for the ${\mathrm{CH}}^{+}, {\mathrm{OH}}^{+}$, and ${\mathrm{SiH}}^{+}$ hydride molecular ions that play key roles in astrophysics plasma processes are presented. The merged-beam technique at SOLEIL synchrotron was used to record photoionization (ion yield) spectra of their parent atomic ions, $K$-shell $L$-shell regions, respectively. Energies oscillator strengths $K\ensuremath{\alpha}$ (${\mathrm{CH}}^{+}$ ${\mathrm{OH}}^{+}$) $L\ensuremath{\alpha}$ (${\mathrm{SiH}}^{+}$)...
Ultrafast electronic and nuclear dynamics induced by X-ray absorption in carbon hydride molecular ions are theoretically investigated.
We report on complementary laboratory and theoretical investigations of the $2p$ photoexcitation cross sections for molecular-ion series $\mathrm{Si}{{\mathrm{H}}_{n}}^{+}$ ($n=1,2,3$) near $L$-shell threshold. The experiments used an electron cyclotron resonance (ECR) plasma source coupled with monochromatized synchrotron radiation in a merged-beam configuration. For all three molecular ions, $\mathrm{S}{\mathrm{i}}^{2+}$ decay channel appeared dominant, suggesting similar electronic...
Abstract We report on complementary theoretical and laboratory investigations of the 2p ion yield cross sections for molecular-ion series SiH n + (n = 1, 2, 3), in 95-108 eV photon energy range, below L-shell threshold. The experiments used an electron cyclotron resonance (ECR) plasma source coupled with monochromatised synchrotron radiation a merged-beam configuration. experimental spectra are compared total photoabsorption cross-sectional profiles calculated using ab initio configuration...
Soft X-ray absorption spectra of molecular ions are important data for the modeling and understanding laboratory astrophysical plasma. In this work, we present an ab-initio method, based on Configuration Interaction (CI) approach, calculations energy positions oscillator strengths spectra. Furthermore, investigate effects choice nature number spin-orbitals used in CI expansion The method is applied three hydride ions, namely CH+, OH+ SiH+. However, approach proposed here general may thus be...
We study the $2p$ core hole states of ${{\mathrm{SiH}}^{+}}_{(n=1,2,3)}$ silicon hydride cations. The $L$-edge photoelectron spectra for these species are computed thanks to a nonperturbative effective Hamiltonian model. Furthermore, we investigate signature on relative sign and strength spin-orbit molecular-field splittings. show that, in cations, absolute values two contributions comparable magnitude but their signs may differ, leading substantially different spectra. that valence shell...