Publications
HAL
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"citationRef_s":"<i>Migration 2023</i>, Sep 2023, Nantes, France",
"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://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",
"Nina Huittinen",
"Isabelle Jessat",
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"citationRef_s":"<i>Migration 2023</i>, Sep 2023, Nantes, France. <a target=\"_blank\" href=\"https://migration2023.sciencesconf.org/\"></a>, 2023",
"citationFull_s":"Eya Miladi, Florent Réal, Valérie Vallet, Norbert Jordan, Nina Huittinen. Complexation of neptunium(V) with aqueous phosphate using a dual experimental and quantum chemical approach. <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-04011348\">⟨hal-04011348⟩</a>",
"title_s":["Complexation of neptunium(V) with aqueous phosphate using a dual experimental and quantum chemical approach"],
"authFullName_s":["Eya Miladi",
"Florent Réal",
"Valérie Vallet",
"Norbert Jordan",
"Nina Huittinen"],
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"citationFull_s":"Hanna Oher, Jeremy Delafoulhouze, Eric Renault, Valérie Vallet, Rémi Maurice. Coordination and thermodynamic properties of aqueous protactinium(V) by computational chemistry techniques. <i>Migration 2023</i>, Sep 2023, Nantes, France. <a target=\"_blank\" href=\"https://hal.science/hal-04011371\">⟨hal-04011371⟩</a>",
"title_s":["Coordination and thermodynamic properties of aqueous protactinium(V) by computational chemistry techniques"],
"authFullName_s":["Hanna Oher",
"Jeremy Delafoulhouze",
"Eric Renault",
"Valérie Vallet",
"Rémi Maurice"],
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"citationRef_s":"<i>11th international conference on f elements</i>, Aug 2023, Strasbourg, France. <a target=\"_blank\" href=\"https://icfe11.unistra.fr/\"></a>, 2023",
"citationFull_s":"Tamara Shaaban, Valérie Vallet, Florent Réal. Effect of inorganic ligands on Pa<sup>5+</sup> and PaO<sup>3+</sup> relative stabilities: A computational study. <i>11th international conference on f elements</i>, Aug 2023, Strasbourg, France. <a target=\"_blank\" href=\"https://icfe11.unistra.fr/\"></a>, 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04027450\">⟨hal-04027450⟩</a>",
"title_s":["Effect of inorganic ligands on Pa<sup>5+</sup> and PaO<sup>3+</sup> relative stabilities: A computational study"],
"authFullName_s":["Tamara Shaaban",
"Valérie Vallet",
"Florent Réal"],
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"citationRef_s":"<i>European Geosciences Union - General Assembly 2023 (EGU 2023)</i>, Apr 2023, Vienne (Austria), France. 2023, <a target=\"_blank\" href=\"https://dx.doi.org/10.5194/egusphere-egu23-14492\">⟨10.5194/egusphere-egu23-14492⟩</a>",
"citationFull_s":"Tingting Wei, Jingjing Wang, Fengjiao Shen, Tu Tan, Zhensong Cao, et al.. Highly sensitive laser heterodyne radiometer based on a balanced photodetector for carbon dioxide measurement in the atmospheric column. <i>European Geosciences Union - General Assembly 2023 (EGU 2023)</i>, Apr 2023, Vienne (Austria), France. 2023, <a target=\"_blank\" href=\"https://dx.doi.org/10.5194/egusphere-egu23-14492\">⟨10.5194/egusphere-egu23-14492⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04026045\">⟨hal-04026045⟩</a>",
"title_s":["Highly sensitive laser heterodyne radiometer based on a balanced photodetector for carbon dioxide measurement in the atmospheric column"],
"authFullName_s":["Tingting Wei",
"Jingjing Wang",
"Fengjiao Shen",
"Tu Tan",
"Zhensong Cao",
"Xiaoming Gao",
"Pascal Jeseck",
"Yao-Veng Te",
"Stéphane Plus",
"Lei Dong",
"Houston Miller",
"Weidong Chen"],
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"citationRef_s":"<i>Monthly Notices of the Royal Astronomical Society</i>, 2023, 520 (3), pp.4089-4102. <a target=\"_blank\" href=\"https://dx.doi.org/10.1093/mnras/stad405\">⟨10.1093/mnras/stad405⟩</a>",
"citationFull_s":"Luyao Zou, Jean-Claude Guillemin, Arnaud Belloche, Jes Jørgensen, Laurent Margulès, et al.. Millimeter-wave spectrum of 2-propanimine. <i>Monthly Notices of the Royal Astronomical Society</i>, 2023, 520 (3), pp.4089-4102. <a target=\"_blank\" href=\"https://dx.doi.org/10.1093/mnras/stad405\">⟨10.1093/mnras/stad405⟩</a>. <a target=\"_blank\" href=\"https://hal-univ-rennes1.archives-ouvertes.fr/hal-04038029\">⟨hal-04038029⟩</a>",
"title_s":["Millimeter-wave spectrum of 2-propanimine"],
"authFullName_s":["Luyao Zou",
"Jean-Claude Guillemin",
"Arnaud Belloche",
"Jes Jørgensen",
"Laurent Margulès",
"Roman Motiyenko",
"Peter Groner"],
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"citationFull_s":"B Dioum, S Srivastava, M Karpiński, G Patera. Temporal cavities as temporal mode filters for frequency combs. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04031281\">⟨hal-04031281⟩</a>",
"title_s":["Temporal cavities as temporal mode filters for frequency combs"],
"authFullName_s":["B Dioum",
"S Srivastava",
"M Karpiński",
"G Patera"],
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"citationFull_s":"Hanna Oher, André Severo Pereira Gomes, Richard E. Wilson, David D. Schnaars, Valérie Vallet. Does the bending of uranyl influence its spectroscopy and luminescence. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04017334\">⟨hal-04017334⟩</a>",
"title_s":["Does the bending of uranyl influence its spectroscopy and luminescence"],
"authFullName_s":["Hanna Oher",
"André Severo Pereira Gomes",
"Richard E. Wilson",
"David D. Schnaars",
"Valérie Vallet"],
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"citationRef_s":"<i>IEEE Sensors Journal</i>, 2023, pp.1-1. <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/JSEN.2023.3248802\">⟨10.1109/JSEN.2023.3248802⟩</a>",
"citationFull_s":"M. Benabdesselam, F. Mady, Monika Cieslikiewicz-Bouet, W. Blanc, H. El Hamzaoui, et al.. Ge-doped optical fibers for passive and active radiation detection modes. <i>IEEE Sensors Journal</i>, 2023, pp.1-1. <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/JSEN.2023.3248802\">⟨10.1109/JSEN.2023.3248802⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04017720\">⟨hal-04017720⟩</a>",
"title_s":["Ge-doped optical fibers for passive and active radiation detection modes"],
"authFullName_s":["M. Benabdesselam",
"F. Mady",
"Monika Cieslikiewicz-Bouet",
"W. Blanc",
"H. El Hamzaoui",
"A. Cassez",
"G. Bouwmans",
"M. Bouazaoui",
"B. Capoen"],
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"citationRef_s":"<i>Optics Express</i>, 2023, 31 (6), pp.9251. <a target=\"_blank\" href=\"https://dx.doi.org/10.1364/OE.482131\">⟨10.1364/OE.482131⟩</a>",
"citationFull_s":"Jingjing Wang, Tan Tu, Feng Zhang, Fengjiao Shen, Jian Xu, et al.. External-cavity diode laser-based near-infrared broadband laser heterodyne radiometer for remote sensing of atmospheric CO 2. <i>Optics Express</i>, 2023, 31 (6), pp.9251. <a target=\"_blank\" href=\"https://dx.doi.org/10.1364/OE.482131\">⟨10.1364/OE.482131⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04025880\">⟨hal-04025880⟩</a>",
"title_s":["External-cavity diode laser-based near-infrared broadband laser heterodyne radiometer for remote sensing of atmospheric CO 2"],
"authFullName_s":["Jingjing Wang",
"Tan Tu",
"Feng Zhang",
"Fengjiao Shen",
"Jian Xu",
"Zhensong Cao",
"Xiaoming Gao",
"Stéphane Plus",
"Weidong Chen"],
"halId_s":"hal-04025880",
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"citationRef_s":"2023",
"citationFull_s":"Małgorzata Olejniczak, Valérie Vallet, André Severo Pereira Gomes. Modeling environment effect on heavy-element compounds. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-04006238\">⟨hal-04006238⟩</a>",
"title_s":["Modeling environment effect on heavy-element compounds"],
"authFullName_s":["Małgorzata Olejniczak",
"Valérie Vallet",
"André Severo Pereira Gomes"],
"halId_s":"hal-04006238",
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"citationRef_s":"<i>2nd International Workshop on Theory Frontiers in Actinide Science: Chemistry & Materials</i>, Feb 2023, Santa Fe, United States. <a target=\"_blank\" href=\"https://web.cvent.com/event/d8d2cbf3-b52c-4e6c-a851-c64451ceccd7/summary\"></a>, 2023",
"citationFull_s":"Nadiya Zhutova, Florent Réal, Eric Renault, Valérie Vallet, Rémi Maurice. Modeling polonium complexes in solution. <i>2nd International Workshop on Theory Frontiers in Actinide Science: Chemistry & Materials</i>, Feb 2023, Santa Fe, United States. <a target=\"_blank\" href=\"https://web.cvent.com/event/d8d2cbf3-b52c-4e6c-a851-c64451ceccd7/summary\"></a>, 2023. <a target=\"_blank\" href=\"https://hal.science/hal-03942063\">⟨hal-03942063⟩</a>",
"title_s":["Modeling polonium complexes in solution"],
"authFullName_s":["Nadiya Zhutova",
"Florent Réal",
"Eric Renault",
"Valérie Vallet",
"Rémi Maurice"],
"halId_s":"hal-03942063",
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"citationRef_s":"<i>IEEE Transactions on Nuclear Science</i>, 2023, pp.1-1. <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/TNS.2023.3246239\">⟨10.1109/TNS.2023.3246239⟩</a>",
"citationFull_s":"Nourdine Kerboub, Diego Di Francesca, Adriana Morana, Hicham El Hamzaoui, Youcef Ouerdane, et al.. Radiation Induced Attenuation and Luminescence study in Radioluminescent Optical Fibres. <i>IEEE Transactions on Nuclear Science</i>, 2023, pp.1-1. <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/TNS.2023.3246239\">⟨10.1109/TNS.2023.3246239⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04007510\">⟨hal-04007510⟩</a>",
"title_s":["Radiation Induced Attenuation and Luminescence study in Radioluminescent Optical Fibres"],
"authFullName_s":["Nourdine Kerboub",
"Diego Di Francesca",
"Adriana Morana",
"Hicham El Hamzaoui",
"Youcef Ouerdane",
"Geraud Bouwmans",
"Andy Cassez",
"Aziz Boukenter",
"Bruno Capoen",
"Emmanuel Marin",
"Mohamed Bouazaoui",
"Daniel Ricci",
"Ruben Garcia Alia",
"Julien Mekki",
"Olivier Gilard",
"Nicolas Balcon",
"Sylvain Girard"],
"halId_s":"hal-04007510",
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"citationRef_s":"2023",
"citationFull_s":"Wilken Aldair Misael, André Severo Pereira Gomes. Core excitations and ionizations of uranyl in Cs<sub>2</sub>UO<sub>2</sub>Cl<sub>4</sub> from relativistic embedded damped response time-dependent density functional theory and equation of motion coupled cluster calculations. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-03990050\">⟨hal-03990050⟩</a>",
"title_s":["Core excitations and ionizations of uranyl in Cs<sub>2</sub>UO<sub>2</sub>Cl<sub>4</sub> from relativistic embedded damped response time-dependent density functional theory and equation of motion coupled cluster calculations"],
"authFullName_s":["Wilken Aldair Misael",
"André Severo Pereira Gomes"],
"halId_s":"hal-03990050",
"docType_s":"UNDEFINED",
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"citationRef_s":"<i>Physical Review A</i>, 2023, 107, pp.022808. <a target=\"_blank\" href=\"https://dx.doi.org/10.1103/PhysRevA.107.022808\">⟨10.1103/PhysRevA.107.022808⟩</a>",
"citationFull_s":"Sylvain Badin, Xiang Yuan, Pierre-Louis Bourgeois, Andre Severo Pereira Gomes, Nicolas Sisourat. Theoretical study of the I<sup>+</sup> + I<sup>-</sup> mutual neutralization reaction. <i>Physical Review A</i>, 2023, 107, pp.022808. <a target=\"_blank\" href=\"https://dx.doi.org/10.1103/PhysRevA.107.022808\">⟨10.1103/PhysRevA.107.022808⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03849357\">⟨hal-03849357⟩</a>",
"title_s":["Theoretical study of the I<sup>+</sup> + I<sup>-</sup> mutual neutralization reaction"],
"authFullName_s":["Sylvain Badin",
"Xiang Yuan",
"Pierre-Louis Bourgeois",
"Andre Severo Pereira Gomes",
"Nicolas Sisourat"],
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"citationRef_s":"<i>IEEE Transactions on Nuclear Science</i>, 2023, pp.1-1. <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/TNS.2023.3244218\">⟨10.1109/TNS.2023.3244218⟩</a>",
"citationFull_s":"I. Zghari, H. El Hamzaoui, B. Capoen, A. Cassez, G. Bouwmans, et al.. Radioluminescence Processes in Cerium-doped Silica Glasses. <i>IEEE Transactions on Nuclear Science</i>, 2023, pp.1-1. <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/TNS.2023.3244218\">⟨10.1109/TNS.2023.3244218⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04002181\">⟨hal-04002181⟩</a>",
"title_s":["Radioluminescence Processes in Cerium-doped Silica Glasses"],
"authFullName_s":["I. Zghari",
"H. El Hamzaoui",
"B. Capoen",
"A. Cassez",
"G. Bouwmans",
"L. Hay",
"Y. Ouerdane",
"A. Morana",
"S. Girard",
"A. Boukenter",
"M. Bouazaoui",
"M. Benabdesselam",
"F. Mady"],
"halId_s":"hal-04002181",
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"citationRef_s":"<i>Photonics West 2023</i>, Jan 2023, San Francisco, United States",
"citationFull_s":"Hervé Rigneault, Esben Ravn Andresen, Siddharth Sivankutty, Géraud Bouwmans, Rosa Cossart, et al.. Flexible two-photon lensless endoscope with tapered multicore fibers. <i>Photonics West 2023</i>, Jan 2023, San Francisco, United States. <a target=\"_blank\" href=\"https://hal.science/hal-03982027\">⟨hal-03982027⟩</a>",
"title_s":["Flexible two-photon lensless endoscope with tapered multicore fibers"],
"authFullName_s":["Hervé Rigneault",
"Esben Ravn Andresen",
"Siddharth Sivankutty",
"Géraud Bouwmans",
"Rosa Cossart",
"Damien Labat",
"Andy Cassez"],
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"citationFull_s":"Hervé Rigneault, D Septier, Gaelle Brévalle, Naveen Gajendra, J Saucourt, et al.. Label free highly multimodal nonlinear endoscope using hollow core fiber. <i>Photonics West 2023</i>, Jan 2023, San Francisco, France. <a target=\"_blank\" href=\"https://hal.science/hal-03983240\">⟨hal-03983240⟩</a>",
"title_s":["Label free highly multimodal nonlinear endoscope using hollow core fiber"],
"authFullName_s":["Hervé Rigneault",
"D Septier",
"Gaelle Brévalle",
"Naveen Gajendra",
"J Saucourt",
"Géraud Bouwmans",
"Andy Cassez",
"Matteo Conforti",
"Alexandre Kudlinski"],
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"citationFull_s":"Hanna Oher, Jeremy Delafoulhouze, Eric Renault, Valérie Vallet, Rémi Maurice. Coordination and thermodynamic properties of aqueous protactinium(V) by first-principle calculations. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-03951670\">⟨hal-03951670⟩</a>",
"title_s":["Coordination and thermodynamic properties of aqueous protactinium(V) by first-principle calculations"],
"authFullName_s":["Hanna Oher",
"Jeremy Delafoulhouze",
"Eric Renault",
"Valérie Vallet",
"Rémi Maurice"],
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"citationRef_s":"<i>Journal of Lightwave Technology</i>, 2023, 41 (2), pp.726-732. <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/JLT.2022.3220160\">⟨10.1109/JLT.2022.3220160⟩</a>",
"citationFull_s":"Alicja Anuszkiewicz, Monika Bouet, Grzegorz Stepniewski, Rafal Kasztelanic, Adam Filipkowski, et al.. Polarization and Torsion Insensitive Fiber Bragg Grating Written in Polarization Maintaining ZEBRA Fiber With Artificial Anisotropy. <i>Journal of Lightwave Technology</i>, 2023, 41 (2), pp.726-732. <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/JLT.2022.3220160\">⟨10.1109/JLT.2022.3220160⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04000976\">⟨hal-04000976⟩</a>",
"title_s":["Polarization and Torsion Insensitive Fiber Bragg Grating Written in Polarization Maintaining ZEBRA Fiber With Artificial Anisotropy"],
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"Monika Bouet",
"Grzegorz Stepniewski",
"Rafal Kasztelanic",
"Adam Filipkowski",
"Dariusz Pysz",
"Andy Cassez",
"Arnaud Mussot",
"Ryszard Buczynski",
"Geraud Bouwmans",
"Tomasz Osuch"],
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"citationRef_s":"<i>APL Photonics</i>, 2023, 8 (1), 016104, 6 p. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0119244\">⟨10.1063/5.0119244⟩</a>",
"citationFull_s":"Dennis Maes, Sam Lemey, Gunther Roelkens, Mohammed Zaknoune, Vanessa Avramovic, et al.. High-Speed Uni-Travelling-Carrier Photodiodes on Silicon Nitride.. <i>APL Photonics</i>, 2023, 8 (1), 016104, 6 p. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0119244\">⟨10.1063/5.0119244⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03917866\">⟨hal-03917866⟩</a>",
"title_s":["High-Speed Uni-Travelling-Carrier Photodiodes on Silicon Nitride."],
"authFullName_s":["Dennis Maes",
"Sam Lemey",
"Gunther Roelkens",
"Mohammed Zaknoune",
"Vanessa Avramovic",
"Etienne Okada",
"Pascal Szriftgiser",
"Emilien Peytavit",
"Guillaume Ducournau",
"Bart Kuyken"],
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"citationRef_s":"<i>Bioinformatics</i>, 2023, <a target=\"_blank\" href=\"https://dx.doi.org/10.1093/bioinformatics/btad008\">⟨10.1093/bioinformatics/btad008⟩</a>",
"citationFull_s":"Marie Denoulet, Mathilde Brulé, François Anquez, Audrey Vincent, Julie Schnipper, et al.. ABSP: an automated R tool to efficiently analyze region-specific CpG methylation from bisulfite sequencing PCR. <i>Bioinformatics</i>, 2023, <a target=\"_blank\" href=\"https://dx.doi.org/10.1093/bioinformatics/btad008\">⟨10.1093/bioinformatics/btad008⟩</a>. <a target=\"_blank\" href=\"https://hal-u-picardie.archives-ouvertes.fr/hal-03936715\">⟨hal-03936715⟩</a>",
"title_s":["ABSP: an automated R tool to efficiently analyze region-specific CpG methylation from bisulfite sequencing PCR"],
"authFullName_s":["Marie Denoulet",
"Mathilde Brulé",
"François Anquez",
"Audrey Vincent",
"Julie Schnipper",
"Eric Adriaenssens",
"Robert-Alain Toillon",
"Xuefen Le Bourhis",
"Chann Lagadec"],
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"citationFull_s":"Adam Rançon, Nicolas Dupuis. Tan's two-body contact in a planar Bose gas: experiment vs theory. 2023. <a target=\"_blank\" href=\"https://hal.science/hal-03922293\">⟨hal-03922293⟩</a>",
"title_s":["Tan's two-body contact in a planar Bose gas: experiment vs theory"],
"authFullName_s":["Adam Rançon",
"Nicolas Dupuis"],
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"citationRef_s":"<i>Quantum</i>, 2023, 7, pp.917",
"citationFull_s":"Vincent Vuatelet, Adam Rançon. Dynamical many-body delocalization transition of a Tonks gas in a quasi-periodic driving potential. <i>Quantum</i>, 2023, 7, pp.917. <a target=\"_blank\" href=\"https://hal.science/hal-03814111\">⟨hal-03814111⟩</a>",
"title_s":["Dynamical many-body delocalization transition of a Tonks gas in a quasi-periodic driving potential"],
"authFullName_s":["Vincent Vuatelet",
"Adam Rançon"],
"halId_s":"hal-03814111",
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"producedDateY_i":2023},
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"citationRef_s":"<i>Phys.Rev.A</i>, 2023, 107 (3), pp.033705",
"citationFull_s":"Shivang Srivastava, Dmitri B. Horoshko, Mikhail I. Kolobov. Making photons indistinguishable by a time lens. <i>Phys.Rev.A</i>, 2023, 107 (3), pp.033705. <a target=\"_blank\" href=\"https://hal.science/hal-03846368\">⟨hal-03846368⟩</a>",
"title_s":["Making photons indistinguishable by a time lens"],
"authFullName_s":["Shivang Srivastava",
"Dmitri B. Horoshko",
"Mikhail I. Kolobov"],
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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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"M. Guilbert",
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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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"title_s":["How to Amplify Light in an Unfilled Hollow Core Optical Fiber"],
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"title_s":["Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée"],
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"André Severo Pereira Gomes"],
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"title_s":["Modélisation réaliste de la spectroscopie électronique du Pa(IV) en solution aqueuse"],
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"title_s":["Mathematical models converge on PGC1α as the key metabolic integrator of SIRT1 and AMPK regulation of the circadian clock"],
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"Bart Staels",
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