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A
Machado, Jorge, {Patrícia M. S. } Carvalho, Ana Félix, Delfin Doutel, {José Paulo} Santos, {Maria Luísa} Carvalho, and Sofia Pessanha. "Accuracy improvement in XRF analysis for the quantification of elements ranging from tenths to thousands μg g-1in human tissues using different matrix reference materials." Journal of Analytical Atomic Spectrometry 35 (2020): 2920-2927. Abstract

In this work, we aim at achieving the most accurate quantitative determination of elements in human tissues by means of X-ray Fluorescence spectrometry using the external calibration approach. A calibration curve built using a set of certified reference materials (CRM) of animal tissue was compared with the one obtained with a set of CRMs of plants and leaves with lower atomic number Z but with correction of the matrix using the scattering peaks of the X-ray tube anode. Finally, a calibration curve combining the two sets of CRMs was built and the accuracy of the quantification using the three methods was compared and a more precise method of quantification was obtained. This improved approach was tested on five paired samples of normal and tumour human tissue. Despite the high heterogeneity of the samples, and given the improvement in accuracy of the measurements, significant differences were found in the elemental concentration of low-Z elements. This journal is

Ensina, Ana, Patr{\'ı}cia M. Carvalho, Jorge Machado, Maria Lu{\'ı}sa Carvalho, Diogo Casal, Diogo Pais, José Paulo Santos, António A. Dias, and Sofia Pessanha. "Analysis of human tissues using Energy Dispersive X Ray Fluorescence – Dark matrix determination for the application to cancer research." Journal of Trace Elements in Medicine and Biology 68 (2021): 126837. AbstractWebsite
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Guimarães, D., J. P. Santos, M. L. Carvalho, M. S. Diniz, B. House, and V. M. Miller. "Analytical evidence of heterogeneous lead accumulation in the hypothalamic defence area and nucleus tractus solitarius." NeuroToxicology 44 (2014): 91-97. AbstractWebsite

Lead is a potent toxicant associated with adverse cardiovascular effects and hypertension in children. Yet, few studies have determined if autonomic dysfunction associated with lead exposure involves brain regions which regulate autonomic responses. Central autonomic nuclei such as the nucleus tractus solitarius (NTS) and hypothalamic defence area (HDA) may be particularly sensitive to lead infiltration because they are adjacent to ventricles and areas with semi-permeable blood-brain-barriers. To understand if autonomic nuclei are sensitive to lead accumulation Wistar rats were exposed to lead from the gestational period and lead levels were quantified in brain regions that regulate arterial pressure: the NTS and the HDA. Energy dispersive X-ray fluorescence (EDXRF) was used to quantify total brain lead levels and revealed no differences between exposed and control tissues; measured values were close to the detection limit (2μg/g). Electrothermal atomic absorption spectrometry (ETAAS) was also used, which has a greater sensitivity, to quantify lead. There was ∼2.1μg/g lead in the NTS and ∼3.1μg/g lead in the HDA of exposed rats, and no lead in the control rats. There were greater lead levels in the HDA (∼50%) as compared with the NTS. Pathology studies revealed more prominent lead granules in the HDA as compared with the NTS. Increased microglia and astrocyte activation was also noted in the NTS of lead exposed rats as compared with the HDA. Regional differences in neuro-inflammatory responses likely contribute to heterogeneous lead accumulation, with enhanced clearance of lead in the NTS. Future studies will resolve the mechanisms underpinning tissue-specific lead accumulation.

Guimarães, D., J. P. Santos, M. L. Carvalho, M. S. Diniz, B. House, and V. M. Miller. "Analytical evidence of heterogeneous lead accumulation in the hypothalamic defence area and nucleus tractus solitarius." NeuroToxicology 44 (2014): 91-97. AbstractWebsite

Lead is a potent toxicant associated with adverse cardiovascular effects and hypertension in children. Yet, few studies have determined if autonomic dysfunction associated with lead exposure involves brain regions which regulate autonomic responses. Central autonomic nuclei such as the nucleus tractus solitarius (NTS) and hypothalamic defence area (HDA) may be particularly sensitive to lead infiltration because they are adjacent to ventricles and areas with semi-permeable blood-brain-barriers. To understand if autonomic nuclei are sensitive to lead accumulation Wistar rats were exposed to lead from the gestational period and lead levels were quantified in brain regions that regulate arterial pressure: the NTS and the HDA. Energy dispersive X-ray fluorescence (EDXRF) was used to quantify total brain lead levels and revealed no differences between exposed and control tissues; measured values were close to the detection limit (2μg/g). Electrothermal atomic absorption spectrometry (ETAAS) was also used, which has a greater sensitivity, to quantify lead. There was ∼2.1μg/g lead in the NTS and ∼3.1μg/g lead in the HDA of exposed rats, and no lead in the control rats. There were greater lead levels in the HDA (∼50%) as compared with the NTS. Pathology studies revealed more prominent lead granules in the HDA as compared with the NTS. Increased microglia and astrocyte activation was also noted in the NTS of lead exposed rats as compared with the HDA. Regional differences in neuro-inflammatory responses likely contribute to heterogeneous lead accumulation, with enhanced clearance of lead in the NTS. Future studies will resolve the mechanisms underpinning tissue-specific lead accumulation.

Santos, I., M. S. Diniz, M. L. Carvalho, and J. P. Santos. "Assessment of Essential Elements and Heavy Metals Content on Mytilus galloprovincialis from River Tagus Estuary." Biological Trace Element Research (2014). AbstractWebsite

Trace elemental content was analysed in edible tissues of Mytilus galloprovincialis collected in five different sampling areas near the mouth of river Tagus estuary in Lisbon. The concentrations of essential elements (S, K, Ca, Fe, Cu, Zn, As, Br and Sr) were determined by energy-dispersive X-ray fluorescence (EDXRF) spectrometry, while toxic elements (Cr, Cd, Hg, Se and Pb) were measured by inductively coupled plasma-atomic emission spectrometry (ICP-AES). The results show that the essential elements K and S are present at the highest concentrations in all the studied samples reaching 2,920 and 4,520 μg g(-1) (fresh weight), respectively. The highest levels of heavy metals found were in two areas close to the city for Pb and Cd, but below the maximum allowed values.

Santos, I., M. S. Diniz, M. L. Carvalho, and J. P. Santos. "Assessment of Essential Elements and Heavy Metals Content on Mytilus galloprovincialis from River Tagus Estuary." Biological Trace Element Research (2014). AbstractWebsite

Trace elemental content was analysed in edible tissues of Mytilus galloprovincialis collected in five different sampling areas near the mouth of river Tagus estuary in Lisbon. The concentrations of essential elements (S, K, Ca, Fe, Cu, Zn, As, Br and Sr) were determined by energy-dispersive X-ray fluorescence (EDXRF) spectrometry, while toxic elements (Cr, Cd, Hg, Se and Pb) were measured by inductively coupled plasma-atomic emission spectrometry (ICP-AES). The results show that the essential elements K and S are present at the highest concentrations in all the studied samples reaching 2,920 and 4,520 μg g(-1) (fresh weight), respectively. The highest levels of heavy metals found were in two areas close to the city for Pb and Cd, but below the maximum allowed values.

C
Pessanha, S., C. Fonseca, J. P. Santos, M. L. Carvalho, and A. A. Dias. "Comparison of standard-based and standardless methods of quantification used in X-ray fluorescence analysis: Application to the exoskeleton of clams." X-Ray Spectrom. 47 (2018): 108-115. Abstract

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Pinto, R. M., A. A. Dias, M. L. Costa, and J. P. Santos. "Computational study on the ionization energies of benzyl azide and its methyl derivatives." Journal of Molecular Structure: THEOCHEM 948 (2010): 15-20. AbstractWebsite
Ionization energies of benzyl azide (BA), C6H5CH2N3, its methyl derivatives, 2-, 3- and 4-methyl benzyl azide and (1-azidoethyl)benzene (2-, 3- and 4-MBA and 1-AEB), (CH3)C6H4CH2 N3, have been calculated with several basis sets, with M¯ller-Plesset and Hartree-Fock methods. The data are compared to the ionizations energies obtained from HeI photoelectron spectroscopy (UVPES) experiments, in order to support the correct assignment of the bands. The nature and character of the molecular orbitals are also discussed.
Pinto, R. M., A. A. Dias, M. L. Costa, and J. P. Santos. "Computational study on the ionization energies of benzyl azide and its methyl derivatives." Journal of Molecular Structure: THEOCHEM 948 (2010): 15-20. AbstractWebsite

Ionization energies of benzyl azide (BA), C6H5CH2N3, its methyl derivatives, 2-, 3- and 4-methyl benzyl azide and (1-azidoethyl)benzene (2-, 3- and 4-MBA and 1-AEB), (CH3)C6H4CH2 N3, have been calculated with several basis sets, with M¯ller-Plesset and Hartree-Fock methods. The data are compared to the ionizations energies obtained from HeI photoelectron spectroscopy (UVPES) experiments, in order to support the correct assignment of the bands. The nature and character of the molecular orbitals are also discussed.

Dyke, J. M., G. Levita, A. Morris, J. S. Ogden, A. A. Dias, M. Algarra, J. P. Santos, M. L. Costa, P. Rodrigues, M. M. Andrade, and M. T. Barros. "Contrasting Behavior in Azide Pyrolyses: An Investigation of the Thermal Decompositions of Methyl Azidoformate, Ethyl Azidoformate and 2-Azido-N, N-dimethylacetamide by Ultraviolet Photoelectron Spectroscopy and Matrix Isolation Infrared Spectroscopy." Chemistry - A European Journal 11 (2005): 1665-1676. Abstract
The thermal decompositions of methyl azidoformate (N3COOMe), ethyl azidoformate (N3COOEt) and 2-azido-N,N-dimethylacetamide (N3CH2CONMe2) have been studied by matrix isolation infrared spectroscopy and real-time ultraviolet photoelectron spectroscopy. N2 appears as an initial pyrolysis product in all systems, and the principal interest lies in the fate of the accompanying organic fragment. For methyl azidoformate, four accompanying products were observed: HNCO, H2CO, CH2NH and CO2, and these are believed to arise as a result of two competing decomposition routes of a four-membered cyclic intermediate. Ethyl azidoformate pyrolysis yields four corresponding products: HNCO, MeCHO, MeCHNH and CO2, together with the five-membered-ring compound 2-oxazolidone. In contrast, the initial pyrolysis of 2-azido-N,N-dimethyl acetamide, yields the novel imine intermediate Me2NCOCHNH, which subsequently decomposes into dimethyl formamide (HCONMe2), CO, Me2NH and HCN. This intermediate was detected by matrix isolation IR spectroscopy, and its identity confirmed both by a molecular orbital calculation of its IR spectrum, and by the temperature dependence and distribution of products in the PES and IR studies. Mechanisms are proposed for the formation and decomposition of all the products observed in these three systems, based on the experimental evidence and the results of supporting molecular orbital calculations.
Dyke, J. M., G. Levita, A. Morris, J. S. Ogden, A. A. Dias, M. Algarra, J. P. Santos, M. L. Costa, P. Rodrigues, M. M. Andrade, and M. T. Barros. "Contrasting Behavior in Azide Pyrolyses: An Investigation of the Thermal Decompositions of Methyl Azidoformate, Ethyl Azidoformate and 2-Azido-N, N-dimethylacetamide by Ultraviolet Photoelectron Spectroscopy and Matrix Isolation Infrared Spectroscopy." Chemistry - A European Journal 11 (2005): 1665-1676. Abstract

The thermal decompositions of methyl azidoformate (N3COOMe), ethyl azidoformate (N3COOEt) and 2-azido-N,N-dimethylacetamide (N3CH2CONMe2) have been studied by matrix isolation infrared spectroscopy and real-time ultraviolet photoelectron spectroscopy. N2 appears as an initial pyrolysis product in all systems, and the principal interest lies in the fate of the accompanying organic fragment. For methyl azidoformate, four accompanying products were observed: HNCO, H2CO, CH2NH and CO2, and these are believed to arise as a result of two competing decomposition routes of a four-membered cyclic intermediate. Ethyl azidoformate pyrolysis yields four corresponding products: HNCO, MeCHO, MeCHNH and CO2, together with the five-membered-ring compound 2-oxazolidone. In contrast, the initial pyrolysis of 2-azido-N,N-dimethyl acetamide, yields the novel imine intermediate Me2NCOCHNH, which subsequently decomposes into dimethyl formamide (HCONMe2), CO, Me2NH and HCN. This intermediate was detected by matrix isolation IR spectroscopy, and its identity confirmed both by a molecular orbital calculation of its IR spectrum, and by the temperature dependence and distribution of products in the PES and IR studies. Mechanisms are proposed for the formation and decomposition of all the products observed in these three systems, based on the experimental evidence and the results of supporting molecular orbital calculations.

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Rahangdale, H. V., M. Guerra, P. K. Das, S. De, J. P. Santos, D. Mitra, and S. Saha. "Determination of subshell-resolved <span class="aps-inline-formula"><math><mi>L</mi></math></span>-shell-ionization cross sections of gold induced by 15–40-keV electrons." Physical Review A 89 (2014): 052708. AbstractWebsite
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Rahangdale, H. V., M. Guerra, P. K. Das, S. De, J. P. Santos, D. Mitra, and S. Saha. "Determination of subshell-resolved <span class="aps-inline-formula"><math><mi>L</mi></math></span>-shell-ionization cross sections of gold induced by 15–40-keV electrons." Physical Review A 89 (2014): 052708. AbstractWebsite
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Zeeshan, Faisal, Joanna Hoszowska, {Jean Claude} Dousse, Dimosthenis Sokaras, {Tsu Chien} Weng, Roberto Alonso-Mori, Matjaz Kav{\v c}i{\v c}, Mauro Guerra, {Jorge Miguel} Sampaio, Fernando Parente, Paul Indelicato, {José Pires} Marques, and {José Paulo} Santos. "Diagram, valence-to-core, and hypersatellite Kβ X-ray transitions in metallic chromium." X-Ray Spectrometry 48 (2019): 351-359. Abstract

We report on measurements of the Kβ diagram, valence-to-core (VtC), and hypersatellite X-ray spectra induced in metallic Cr by photon single and double K-shell ionization. The experiment was carried out at the Stanford Synchrotron Radiation Lightsource using the seven-crystal Johann-type hard X-ray spectrometer of the beamline 6-2. For the Kβ diagram and VtC transitions, the present study confirms the line shape features observed in previous works, whereas the K h β hypersatellite transition was found to exhibit a complex spectral line shape and a characteristic low-energy shoulder. The energy shift of the hypersatellite relative to the parent diagram line was deduced from the measurements and compared with the result of extensive multiconfiguration Dirac–Fock (MCDF) calculations. A very good agreement between experiment and theory was found. The MCDF calculations were also used to compute the theoretical line shape of the hypersatellite. A satisfactory agreement was obtained between the overall shapes of the experimental and theoretical spectra, but deviations were observed on the low- and high-energy flanks of the hypersatellite line. The discrepancies were explained by chemical effects, which were not considered in the MCDF calculations performed for isolated atoms.

E
Benis, E. P., S. Doukas, T. J. M. Zouros, P. Indelicato, F. Parente, C. Martins, J. P. Santos, and J. P. Marques. "Evaluation of the effective solid angle of a hemispherical deflector analyser with injection lens for metastable Auger projectile states." Nuclear Inst. and Methods in Physics Research, B 365 (2015): 457-461. AbstractWebsite

Nuclear Inst. and Methods in Physics Research, B, 365 (2015) 457-461. doi:10.1016/j.nimb.2015.07.006

I
Diepold, Marc, Luis M. P. Fernandes, Jorge Machado, Pedro Amaro, Marwan Abdou-Ahmed, Fernando D. Amaro, Aldo Antognini, François Biraben, Tzu-Ling Chen, Daniel S. Covita, Andreas J. Dax, Beatrice Franke, Sandrine Galtier, Andrea L. Gouvea, Johannes Götzfried, Thomas Graf, Theodor W. Hänsch, Malte Hildebrandt, Paul Indelicato, Lucile Julien, Klaus Kirch, Andreas Knecht, Franz Kottmann, Julian J. Krauth, Yi-Wei Liu, Cristina M. B. Monteiro, Françoise Mulhauser, Boris Naar, Tobias Nebel, François Nez, Jose Paulo Santos, Joaquim M. F. dos Santos, Karsten Schuhmann, Csilla I. Szabo, David Taqqu, João F. C. A. Veloso, Andreas Voss, Birgit Weichelt, and Randolf Pohl. "Improved x-ray detection and particle identification with avalanche photodiodes." Review of Scientific Instruments 86 (2015): 053102-7. AbstractWebsite
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L
Pohl, Randolf, François Nez, Luis M. P. Fernandes, Marwan Abdou Ahmed, Fernando D. Amaro, Pedro Amaro, François Biraben, João M. R. Cardoso, Daniel S. Covita, Andreas Dax, Satish Dhawan, Marc Diepold, Beatrice Franke, Sandrine Galtier, Adolf Giesen, Andrea L. Gouvea, Johannes Götzfried, Thomas Graf, Theodor W. Hänsch, Malte Hildebrandt, Paul Indelicato, Lucile Julien, Klaus Kirch, Andreas Knecht, Paul Knowles, Franz Kottmann, Julian J. Krauth, Eric-Olivier Le Bigot, Yi-Wei Liu, José A. M. Lopes, Livia Ludhova, Jorge Machado, Cristina M. B. Monteiro, Françoise Mulhauser, Tobias Nebel, Paul Rabinowitz, Joaquim M. F. dos Santos, Jose Paulo Santos, Lukas A. Schaller, Karsten Schuhmann, Catherine Schwob, Csilla I. Szabo, David Taqqu, João F. C. A. Veloso, Andreas Voss, Birgit Weichelt, and Aldo Antognini. "Laser Spectroscopy of Muonic Atoms and Ions." In Proceedings of the 12th International Conference on Low Energy Antiproton Physics (LEAP2016), 1-12. Journal of the Physical Society of Japan, 2017. Abstract
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Krauth, Julian J., Karsten Schuhmann, Marwan Abdou Ahmed, Fernando D. Amaro, Pedro Amaro, François Biraben, Tzu-Ling Chen, Daniel S. Covita, Andreas J. Dax, Marc Diepold, Luis M. P. Fernandes, Beatrice Franke, Sandrine Galtier, Andrea L. Gouvea, Johannes Götzfried, Thomas Graf, Theodor W. Hänsch, Jens Hartmann, Malte Hildebrandt, Paul Indelicato, Lucile Julien, Klaus Kirch, Andreas Knecht, Yi-Wei Liu, Jorge Machado, Cristina M. B. Monteiro, Françoise Mulhauser, Boris Naar, Tobias Nebel, François Nez, Joaquim M. F. dos Santos, José Paulo Santos, Csilla I. Szabo, David Taqqu, João F. C. A. Veloso, Jan Vogelsang, Andreas Voss, Birgit Weichelt, Randolf Pohl, Aldo Antognini, and Franz Kottmann. "Measuring the $\upalpha$-particle charge radius with muonic helium-4 ions." Nature 589 (2021): 527-531. AbstractWebsite
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Indelicato, P., J. P. Santos, S. Boucard, and J. P. Descalux. "QED and relativistic corrections in superheavy elements." The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics 45 (2007): 155-170. AbstractWebsite
In this paper we review the different relativistic and QED contributions to energies, ionic radii, transition probabilities and Landé g-factors in super-heavy elements, with the help of the MultiConfiguration Dirac-Fock method (MCDF). The effects of taking into account the Breit interaction to all orders by including it in the self-consistent field process are demonstrated. State of the art radiative corrections are included in the calculation and discussed. We also study the non-relativistic limit of MCDF calculation and find that the non-relativistic offset can be unexpectedly large.
Indelicato, P., J. P. Santos, S. Boucard, and J. P. Descalux. "QED and relativistic corrections in superheavy elements." The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics 45 (2007): 155-170. AbstractWebsite

In this paper we review the different relativistic and QED contributions to energies, ionic radii, transition probabilities and Landé g-factors in super-heavy elements, with the help of the MultiConfiguration Dirac-Fock method (MCDF). The effects of taking into account the Breit interaction to all orders by including it in the self-consistent field process are demonstrated. State of the art radiative corrections are included in the calculation and discussed. We also study the non-relativistic limit of MCDF calculation and find that the non-relativistic offset can be unexpectedly large.Topical Issue on the Atomic Properties of the Heaviest Elements

Guimarães, D., A. A. Dias, M. Carvalho, M. L. Carvalho, J. P. Santos, F. R. Henriques, F. Curate, and S. Pessanha. "Quantitative determinations and imaging in different structures of buried human bones from the XVIII-XIXth centuries by energy dispersive X-ray fluorescence – Postmortem evaluation." Talanta 155 (2016): 107-115. AbstractWebsite

Talanta, 155 + (2016) 107-115. doi:10.1016/j.talanta.2016.04.028

Amaro, Pedro, Beatrice Franke, Julian J. Krauth, Marc Diepold, Filippo Fratini, Laleh Safari, Jorge Machado, Aldo Antognini, Franz Kottmann, Paul Indelicato, Randolf Pohl, and Jose Paulo Santos. "Quantum interference effects in laser spectroscopy of muonic hydrogen, deuterium, and helium-3." Physical Review A 92 (2015): 022514-7. AbstractWebsite
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Szabo, Csilla I., Pedro Amaro, Mauro Guerra, Sophie Schlesser, Alexander Gumberidze, Jose Paulo Santos, and Paul Indelicato. "Reference free, high-precision measurements of transition energies in few electron argon ions." AIP APPLICATION OF ACCELERATORS IN RESEARCH AND INDUSTRY: Twenty-Second International Conference 1525 (2013): 68-72. AbstractWebsite

The use of a vacuum double crystal spectrometer, coupled to an electron-cyclotron resonance ion source (ECRIS), allows to measure low-energy x-ray transitions energies in highly-charged ions with accuracies of the order of a few parts per million. We have used this installation to measure the 1s2p 1 P1 - 1s2 1 S0 diagram line and the 1s2s 3 S1 - 1s2 1 S0 forbidden M1 transition energies in helium-like argon, the 1s2s2p 2 P j 1s2 2s 2 S1/2 transitions in lithium-like argon and the 1s2s2 2p 1 P1 - 1s2 2s2 1 S0 transition in beryllium-like argon. These transition measurements have accuracies between 2 and 4 ppm depending on the line intensity. Thanks to the excellent agreement between the simulations and the measurements, we were also able to measure the transition width of all the allowed transitions. The results are compared to recent QED and relativistic many-body calculations.

Szabo, Csilla I., Pedro Amaro, Mauro Guerra, Sophie Schlesser, Alexander Gumberidze, Jose Paulo Santos, and Paul Indelicato. "Reference free, high-precision measurements of transition energies in few electron argon ions." AIP Conf. Proc. 1525 (2013): 68-72. AbstractWebsite

The use of a vacuum double crystal spectrometer, coupled to an electron-cyclotron resonance ion source (ECRIS), allows to measure low-energy x-ray transitions energies in highly-charged ions with accuracies of the order of a few parts per million. We have used this installation to measure the 1s2p 1 P1 - 1s2 1 S0 diagram line and the 1s2s 3 S1 - 1s2 1 S0 forbidden M1 transition energies in helium-like argon, the 1s2s2p 2 P j 1s2 2s 2 S1/2 transitions in lithium-like argon and the 1s2s2 2p 1 P1 - 1s2 2s2 1 S0 transition in beryllium-like argon. These transition measurements have accuracies between 2 and 4 ppm depending on the line intensity. Thanks to the excellent agreement between the simulations and the measurements, we were also able to measure the transition width of all the allowed transitions. The results are compared to recent QED and relativistic many-body calculations.

Santos, J. P., J. Machado, Guojie Bian, Nancy Paul, M. Trassinelli, P. Amaro, M. Guerra, C. I. Szabo, A. Gumberidze, J. M. Isac, J. P. Santos, J. P. Desclaux, and P. Indelicato. "Reference-free measurements of the 1s2s2p2P1/2,3/2o\rightarrow1s22s2S1/2 and 1s2s2p4P5/2\rightarrow1s22s2S1/2 transition energies and widths in lithiumlike sulfur and argon ions." Physical Review A (2020). AbstractWebsite
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