Publications
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"title_s":["Stability of the protactinium(V) mono-oxo cation probed by first-principle calculations"],
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"citationRef_s":"<i>Molecules</i>, 2023, Molecules, 28 (23), pp.7753. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/molecules28237753\">⟨10.3390/molecules28237753⟩</a>",
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"title_s":["Electron Beam Processing as a Promising Tool to Decontaminate Polymers Containing Brominated Flame Retardants"],
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"citationRef_s":"<i>Journal of Physical Chemistry A</i>, In press, <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpca.3c05383\">⟨10.1021/acs.jpca.3c05383⟩</a>",
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"title_s":["Early Steps in the O<sub>2</sub> Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA"],
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"citationFull_s":"Olivier Leblanc, Mathias Hofer, Siddharth Sivankutty, Hervé Rigneault, Laurent Jacques. Interferometric lensless imaging: rank-one projections of image frequencies with speckle illuminations. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04282737\">⟨hal-04282737⟩</a>",
"title_s":["Interferometric lensless imaging: rank-one projections of image frequencies with speckle illuminations"],
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"citationRef_s":"<i>Science Advances </i>, 2023, 9 (44), <a target=\"_blank\" href=\"https://dx.doi.org/10.1126/sciadv.adi8500\">⟨10.1126/sciadv.adi8500⟩</a>",
"citationFull_s":"Ridong Jia, Sonu Kumar, Thomas Caiwei Tan, Abhishek Kumar, Yi Ji Tan, et al.. Valley-conserved topological integrated antenna for 100-Gbps THz 6G wireless. <i>Science Advances </i>, 2023, 9 (44), <a target=\"_blank\" href=\"https://dx.doi.org/10.1126/sciadv.adi8500\">⟨10.1126/sciadv.adi8500⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04292009\">⟨hal-04292009⟩</a>",
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"citationFull_s":"Dmitri B Horoshko, Mikhail I Kolobov. Interferometric sorting of temporal Hermite-Gauss modes via temporal Gouy phase. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04265932\">⟨hal-04265932⟩</a>",
"title_s":["Interferometric sorting of temporal Hermite-Gauss modes via temporal Gouy phase"],
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"citationFull_s":"Rodrigo Gutiérrez-Cuevas, Arthur Goetschy, Guy Pelc, Esben Ravn Andresen, Laurent Bigot, et al.. Tailoring the Rotational Memory Effect in Multimode Fibers. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04266251\">⟨hal-04266251⟩</a>",
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"citationFull_s":"Adrien Bensemhoun, C Gonzalez-Arciniegas, Olivier Pfister, Laurent Labont, Jean Etesse, et al.. Multipartite Entanglement in Bright Frequency Combs from Microresonators. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04258822\">⟨hal-04258822⟩</a>",
"title_s":["Multipartite Entanglement in Bright Frequency Combs from Microresonators"],
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"citationRef_s":"<i>Applied Physics Letters</i>, 2023, 123 (17), <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0168016\">⟨10.1063/5.0168016⟩</a>",
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"title_s":["327 Gbps THz silicon photonic interconnect with sub-λ bends"],
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"citationFull_s":"Tamara Shaaban, Florent Réal, Rémi Maurice, Valérie Vallet. Influence of inorganic ligands on the relative stabilities of Pa<sup>5+</sup> and PaO<sup>3+</sup> complexes: a computational study. <i>JTMS 2023 : Journées \"Théorie, Modélisation et Simulation\"</i>, Oct 2023, Strasbourg, France. <a target=\"_blank\" href=\"https://jtms2023.sciencesconf.org\"></a>, 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04238268\">⟨hal-04238268⟩</a>",
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"citationFull_s":"Shaaban Tamara, Valérie Vallet, Réal Florent. Effect of inorganic ligands on Pa<sup>5+</sup> and PaO<sup>3+</sup> relative stabilities: A computational study. <i>Webinaire du GDR SciNEE</i>, Oct 2023, Online, France. <a target=\"_blank\" href=\"https://hal.science/hal-04210673\">⟨hal-04210673⟩</a>",
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"citationFull_s":"Adrien Bensemhoun, C Gonzalez-Arciniegas, Olivier Pfister, Laurent Labont, Jean Etesse, et al.. Multipartite Entanglement in Bright Frequency Combs from Microresonators. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04224725\">⟨hal-04224725⟩</a>",
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"citationRef_s":"Séverine Martrenchard. <a target=\"_blank\" href=\"https://www.cnrseditions.fr/catalogue/physique-et-astrophysique/etonnante-physique/\">CNRS Editions</a>, pp.422, 2023, 9782271148902",
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"Abdou Rachid Thiam",
"Charlotte Rivière",
"Farah Savina",
"Claire Wilhelm",
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"Cathy Clerbaux",
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"Dimitri Edouart",
"Tjarda J Roberts",
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"Forget François",
"Nicolas Morange",
"Elisabeth Petit",
"Fatih Bellachia",
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"Veronique Puill",
"Boris Hippolyte",
"Sarah Porteboeuf",
"Michael Bender",
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"Pauline Ascher",
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"Freek Massee",
"Marco Aprili",
"Laure Huitema",
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"title_s":["Scattering-matrix approach for a quantitative evaluation of the topological protection in valley photonic crystals"],
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"title_s":["Complexation of neptunium(V) with aqueous phosphate using a dual experimental and quantum chemical approach"],
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"citationFull_s":"Florent Réal, Nina Huittinen, Isabelle Jessat, Valérie Vallet, Norbert Jordan. Exploring the complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental and ab initio study. <i>Migration 2023</i>, Sep 2023, Nantes, France. <a target=\"_blank\" href=\"https://migration2023.sciencesconf.org/\"></a>, 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04011358\">⟨hal-04011358⟩</a>",
"title_s":["Exploring the complexation of curium(III) and europium(III) with aqueous phosphates: a combined experimental and ab initio study"],
"authFullName_s":["Florent Réal",
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"Isabelle Jessat",
"Valérie Vallet",
"Norbert Jordan"],
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"citationRef_s":"<i>2023 53rd European Microwave Conference (EuMC)</i>, Sep 2023, Berlin, Germany. pp.130-133, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMC58039.2023.10290501\">⟨10.23919/EuMC58039.2023.10290501⟩</a>",
"citationFull_s":"Alexandre Renau, Caroline Maye, D. Wrana, S. Haussmann, I. Kallfass, et al.. 300 GHz super heterodyne link over 645 m with frequency duplexing for point to point backhauls. <i>2023 53rd European Microwave Conference (EuMC)</i>, Sep 2023, Berlin, Germany. pp.130-133, <a target=\"_blank\" href=\"https://dx.doi.org/10.23919/EuMC58039.2023.10290501\">⟨10.23919/EuMC58039.2023.10290501⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04278000\">⟨hal-04278000⟩</a>",
"title_s":["300 GHz super heterodyne link over 645 m with frequency duplexing for point to point backhauls"],
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"title_s":["Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations"],
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"title_s":["Génération de houle en bassin sur de grandes distances de propagation : méthode non-linéaire pour une enveloppe non-modulée"],
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"Pierre Suret",
"Alexey Tikan",
"François Copie",
"Guillaume Ducrozet",
"Gaurav Prabhudesai",
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"title_s":["Dynamical thermal dose models and dose time-profile effects"],
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"M. Guilbert",
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"Benjamin Pfeuty"],
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"title_s":["Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians",
"Methods based on the coupled cluster ansatz and employing four-component Hamiltonians are particularly appealing in treating the electronic structure of molecules containing heavy centers, due to their ecient treatment of electron correlation and spin-orbit coupling (SOC) [1] on the same footing, up to and including the superheavy elements, as well as to serve as benchmark to more approximate relativistic Hamiltonians, notably those where SOC is treated more approximately (see for instance [2] and references therein). In this contribution we discuss our recent implementation [3] in the Dirac program [4] of the equation of motion coupled cluster method for excitation energies (EOM-EE-CCSD), single electron attachment (EOM-EA-CCSD) and single electron detachment (EOM-IPCCSD). We showcase the method by addressing the determination of the low-lying states of oxide radicals of group 17 elements (XO, X = Cl, Br, I, At, Ts), the excited and ionized states of the PuO<sub>2</sub> molecule in the gas phase [5], as well as the ionization energies of halide ions in water droplets [6]. In the latter case, we use the frozen density embedding approach to combine EOM-IP-CCSD (for the halogens) and the SAOP model potential (for the water molecules) to determine the ionization energies for the complete halide droplet system, while sampling different nuclear configurations with snapshots obtained from classical molecular dynamics simulations with polarizable force fields [7]. This work has been supported by the French national agency for research, contract ANR-11-LABX-0005 chemical and physical properties of the atmosphere (CaPPA). <b>References</b> 1. T. Fleig, Chem. Phys., 2 (2012) 395 ; T. Saue, ChemPhysChem, 12 (2011) 3077 2. E. Epifanovsky et al, J. Phys. Chem., 143 (2015) 064102 ; Z. Cao, Z. Li, F. Wang, W. Liu, Phys. Chem. Chem. Phys., 19 (2017) 3713 ; L. Cheng, F. Wang, J. F. Stanton, J. Gauss, J. Phys. Chem., 148 (2018) 044108 3. A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, J. Phys. Chem., 149 (2018) 174113 4. http://diracprogram.org 5. S. Kervazo, F. Real, F. Virot, A. S. P. Gomes, V. Vallet arXiv:1906.03157 (2019) 6. Y. Bouchafra, A. Shee, F. Real, V. Vallet, A. S. P. Gomes Phys. Rev. Lett., 121 (2018) 266001 7. F. Real et al, J. Chem. Phys., 144, (2016) 124513"],
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"Florent Réal",
"Valérie Vallet",
"François Virot",
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"Trond Saue",
"Lucas Visscher",
"André Severo Pereira Gomes"],
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"citationFull_s":"Walter Belardi, Laurent Bigot, Pier Sazio. How to Amplify Light in an Unfilled Hollow Core Optical Fiber. <i>2019 21st International Conference on Transparent Optical Networks (ICTON)</i>, Jul 2019, Angers, France. pp.1-4, <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/ICTON.2019.8840180\">⟨10.1109/ICTON.2019.8840180⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03030027\">⟨hal-03030027⟩</a>",
"title_s":["How to Amplify Light in an Unfilled Hollow Core Optical Fiber"],
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"Laurent Bigot",
"Pier Sazio"],
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