Monica de Simone
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View article: The singlet excited states of fulvene and of its 6,6-dimethyl derivative: A combined study of their energy levels by absorption spectroscopy, configuration interaction, and density functional calculations
The singlet excited states of fulvene and of its 6,6-dimethyl derivative: A combined study of their energy levels by absorption spectroscopy, configuration interaction, and density functional calculations Open
The ultraviolet and vacuum ultraviolet (VUV) photo absorption spectra of fulvene were reconsidered by a combination of configuration interaction and density functional methods and extended to the newly acquired VUV photo absorption spectru…
View article: Optical design of the MOST (MOlecular Science&Technology) beamline @ ELETTRA 2.0
Optical design of the MOST (MOlecular Science&Technology) beamline @ ELETTRA 2.0 Open
In the framework of the ELETTRA 2.0 project, the MOST beamline will replace the present GasPhase and CIPO beamlines. MOST aims to provide high flux in the wide photon energy range 15-2200 eV, spectral resolution better than 5000 in the alm…
View article: Extending Resonant Inelastic X-ray Scattering to Extreme Ultraviolet
Extending Resonant Inelastic X-ray Scattering to Extreme Ultraviolet Open
We present α-Al2O3 XAS, XES and RIXS measurements across the Al L2/L3 edges at about 79 eV excitation energy. In the emission spectra, we identify two fluorescence peaks, corresponding to electronic transitions into the 2p core hole from m…
View article: The low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states
The low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states Open
Two synchrotron-based studies on 4H-pyran-4-thione, photoelectron spectroscopy and vacuum ultraviolet (VUV) absorption spectra were performed. A highly resolved structure was observed in the photoelectron spectrum (PES), in contrast to an …
View article: Electronic structure of 2(5H)-thiophenone studied by UPS and soft x-ray spectroscopy
Electronic structure of 2(5H)-thiophenone studied by UPS and soft x-ray spectroscopy Open
The electronic structure of 2(5H)-thiophenone in the gas phase was investigated by ultraviolet photoelectron spectroscopy and x-ray photoemission spectroscopy (XPS) and near edge x-ray absorption fine structure (NEXAFS) spectroscopy at the…
View article: Core and valence photoelectron spectroscopy of a series of substituted disulfides
Core and valence photoelectron spectroscopy of a series of substituted disulfides Open
The valence and core photoelectron spectra of three substituted disulfide systems, α-lipoic acid, trans-4,5-dihydroxy-1,2-dithiane, and di-Boc-cystamine, are presented alongside detailed theoretical analysis based on equation-of-motion cou…
View article: Hanle effect for lifetime determinations in the soft X-ray regime
Hanle effect for lifetime determinations in the soft X-ray regime Open
By exciting a series of $1\mathrm{s}^{2}\, ^{1}\mathrm{S}_{0} \to 1\mathrm{s}n\mathrm{p}\, ^{1}\mathrm{P}_{1}$ transitions in helium-like nitrogen ions with linearly polarized monochromatic soft X-rays at the Elettra facility, we found a c…
View article: A sub-100 nm thickness flat jet for extreme ultraviolet to soft X-ray absorption spectroscopy
A sub-100 nm thickness flat jet for extreme ultraviolet to soft X-ray absorption spectroscopy Open
Experimental characterization of the structural, electronic and dynamic properties of dilute systems in aqueous solvents, such as nanoparticles, molecules and proteins, are nowadays an open challenge. X-ray absorption spectroscopy (XAS) is…
View article: The ultraviolet and vacuum ultraviolet absorption spectrum of gamma-pyrone; the singlet states studied by configuration interaction and density functional calculations
The ultraviolet and vacuum ultraviolet absorption spectrum of gamma-pyrone; the singlet states studied by configuration interaction and density functional calculations Open
A synchrotron based vacuum ultraviolet absorption spectrum for γ-pyrone has been interpreted in terms of singlet excited electronic states using a variety of coupled cluster, configuration interaction, and density functional calculations. …
View article: Deconvolution of the X-ray absorption spectrum of <i>trans</i>-1,3-butadiene with resonant Auger spectroscopy
Deconvolution of the X-ray absorption spectrum of <i>trans</i>-1,3-butadiene with resonant Auger spectroscopy Open
2D Resonant Auger maps showing the site-specific excitations in butadiene.
View article: Evidence for efficient anchoring in nitroxyl radical thin films: an experimental XPS/NEXAFS and theoretical DFT/TD-DFT study
Evidence for efficient anchoring in nitroxyl radical thin films: an experimental XPS/NEXAFS and theoretical DFT/TD-DFT study Open
Nitroxide radicals’ adsorption mechanisms and film properties tunable by appropriately selecting the substrate.
View article: Gas phase electronic structure of the DTDCTB small-molecule donor for vacuum-processed organic photovoltaics compared to its constituent building blocks
Gas phase electronic structure of the DTDCTB small-molecule donor for vacuum-processed organic photovoltaics compared to its constituent building blocks Open
Experimental and calculated gas phase photoemission and photoabsorption spectra of DTDCTB small-molecule donor compared to DPTA and BTD building blocks.
View article: High-level studies of the singlet states of quadricyclane, including analysis of a new experimental vacuum ultraviolet absorption spectrum by configuration interaction and density functional calculations
High-level studies of the singlet states of quadricyclane, including analysis of a new experimental vacuum ultraviolet absorption spectrum by configuration interaction and density functional calculations Open
A synchrotron-based vacuum ultraviolet absorption spectrum (VUV) of quadricyclane (QC) is reported with energies up to 10.8 eV. Extensive vibrational structure has been extracted from the broad maxima by fitting short energy ranges of the …
View article: In-Plane Hydrogen Bonds and Out-of-Plane Dipolar Interactions in Self-Assembled Melem Networks
In-Plane Hydrogen Bonds and Out-of-Plane Dipolar Interactions in Self-Assembled Melem Networks Open
Melem(2,6,10-triamino-s-heptazine) is the building block of melon,a carbon nitride (CN) polymer that is proven to produce H2 from water under visible illumination. With the aim of bringing additional insight into the electronic structure o…
View article: Jahn–Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene
Jahn–Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene Open
Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s → π* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations.
View article: The ionic and ground states of gamma-pyrone. The photoionization spectrum studied by synchrotron radiation and interpreted by configuration interaction and density functional calculations
The ionic and ground states of gamma-pyrone. The photoionization spectrum studied by synchrotron radiation and interpreted by configuration interaction and density functional calculations Open
A synchrotron-based photoionization spectrum up to 27 eV represents a considerable improvement in resolution over early He(I) and He(II) spectra. Symmetry-adapted coupled cluster calculations of the ionic state sequence give the sequence o…
View article: The excited states of azulene: A study of the vibrational energy levels for the lower ππ*-valence states by configuration interaction and density functional calculations, and theoretical studies of the Rydberg states
The excited states of azulene: A study of the vibrational energy levels for the lower ππ*-valence states by configuration interaction and density functional calculations, and theoretical studies of the Rydberg states Open
A new vacuum ultraviolet absorption (VUV) spectrum of azulene vapor has been obtained by using a synchrotron radiation source. The onset of the ultraviolet spectrum, previously reported by Sidman et al., has been analyzed in detail by Fran…
View article: The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations
The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations Open
A new synchrotron-based photoionization spectrum of 6,6-dimethylfulvene shows significant vibrational fine structure (VFS) which was successfully analysed by Franck-Condon (FC) methods. The sequence of ionic states in the range 7 to 19 eV …
View article: Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules
Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules Open
We report on the C K-edge x-ray absorption spectra and the resonant (RXES) and non-resonant (NXES) x-ray emission spectra of ethylene, allene and butadiene in the gas phase. The RXES and NXES show clear differences for the different molecu…
View article: The ground and ionized states of azulene: A combined study of the vibrational energy levels by photoionization, configuration interaction, and density functional calculations
The ground and ionized states of azulene: A combined study of the vibrational energy levels by photoionization, configuration interaction, and density functional calculations Open
A synchrotron-based photoionization spectrum of azulene shows a significant additional vibrational fine structure when compared to previous studies. This spectrum was successfully analyzed by using Franck–Condon (FC) methods. Previously re…
View article: Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO–LUMO Gap
Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO–LUMO Gap Open
In this article, we analyze the electronic structure modifications of triphenylamine (TPA), a well-known electron donor molecule widely used in photovoltaics and optoelectronics, upon deposition on Au(111) at a monolayer coverage. A detail…
View article: The vacuum ultraviolet absorption spectrum of norbornadiene: Vibrational analysis of the singlet and triplet valence states of norbornadiene by configuration interaction and density functional calculations
The vacuum ultraviolet absorption spectrum of norbornadiene: Vibrational analysis of the singlet and triplet valence states of norbornadiene by configuration interaction and density functional calculations Open
A synchrotron-based vacuum ultraviolet (VUV) absorption spectrum of norbornadiene (NBD) is reported, and the extensive vibrational structure obtained has been analyzed. The previously known 5b13s-Rydberg state has been reinterpreted by com…
View article: High-level studies of the ionic states of norbornadiene and quadricyclane, including analysis of new experimental photoelectron spectra by configuration interaction and coupled cluster calculations
High-level studies of the ionic states of norbornadiene and quadricyclane, including analysis of new experimental photoelectron spectra by configuration interaction and coupled cluster calculations Open
Synchrotron-based photoelectron spectra (PES) of norbornadiene (NBD) and quadricyclane (QC) differ significantly from those in previous studies. The adiabatic ionization energy (AIE1) for NBD, assigned to the 2B1 state at 8.279 eV, shows a…
View article: The vacuum ultraviolet spectrum of cyclohepta-1, 3, 5-triene: Analysis of the singlet and triplet excited states by <i>ab initio</i> and density functional methods
The vacuum ultraviolet spectrum of cyclohepta-1, 3, 5-triene: Analysis of the singlet and triplet excited states by <i>ab initio</i> and density functional methods Open
The vacuum ultraviolet (VUV) spectrum for cyclohepta-1,3,5-triene up to 10.8 eV shows several broad bands, which are compared with electron impact spectra. Local curve fitting exposed groups of sharp vibrational peaks, which are assigned t…
View article: S 2p and P 2p Core Level Spectroscopy of PPT Ambipolar Material and Its Building Block Moieties
S 2p and P 2p Core Level Spectroscopy of PPT Ambipolar Material and Its Building Block Moieties Open
The near-edge X-ray absorption fine structure (NEXAFS and X-ray photoelectron (XP) spectra of gas-phase 2,8-bis-(diphenylphosphoryl)dibenzo[b,d]thiophene (PPT) and triphenylphosphine oxide (TPPO) have been measured at the S and P L-II,L-II…
View article: The ground and ionic states of cyclohepta-1,3,5-triene and their relationship to norcaradiene states: New 1H and 13C NMR spectra and analysis of a new experimental photoelectron spectrum by <i>ab initio</i> methods
The ground and ionic states of cyclohepta-1,3,5-triene and their relationship to norcaradiene states: New 1H and 13C NMR spectra and analysis of a new experimental photoelectron spectrum by <i>ab initio</i> methods Open
The strong inter-relationship between cyclohepta-1,3,5-triene (CHT) and norcaradiene (NCD) systems observed in some reactions has been extended to include the energy surfaces for some low-lying ionic states. Equilibrium structures for ioni…
View article: The electronically excited states of cyclooctatetraene—An analysis of the vacuum ultraviolet absorption spectrum by <i>ab initio</i> configuration interaction methods
The electronically excited states of cyclooctatetraene—An analysis of the vacuum ultraviolet absorption spectrum by <i>ab initio</i> configuration interaction methods Open
A new synchrotron-based study of the vacuum ultraviolet (VUV) absorption spectrum for cyclooctatetraene (COT) shows a series of broad peaks. A significant sharp structure was extracted from the strongest band between 5.9 and 6.3 eV by fitt…
View article: The ionic states of cyclooctatetraene: Analysis of a new experimental photoelectron spectrum by <i>ab initio</i> and density functional methods
The ionic states of cyclooctatetraene: Analysis of a new experimental photoelectron spectrum by <i>ab initio</i> and density functional methods Open
A synchrotron-based study of the photoelectron spectrum (PES) for cyclooctatetraene (COT) is reported, and this has been subjected to theoretical analysis in unprecedented detail. Weak vibrational structure was observed on the lowest ioniz…