
Aurélien Moncomble
Maître de conférences-HDR
CNU : SECTION 31 - CHIMIE THEORIQUE, PHYSIQUE, ANALYTIQUE
Laboratoire / équipe
Publications
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"citationRef_s":"<i>Carbon</i>, 2024, Carbon, 228, pp.119355. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.carbon.2024.119355\">⟨10.1016/j.carbon.2024.119355⟩</a>",
"citationFull_s":"Jessy Elias, Luc Labarriere, Alessandro Faccinetto, Aurélien Moncomble, Jean-Paul Cornard, et al.. Advanced characterization of soot precursors via excitation emission matrices fluorescence spectroscopy and molecular modeling. <i>Carbon</i>, 2024, Carbon, 228, pp.119355. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.carbon.2024.119355\">⟨10.1016/j.carbon.2024.119355⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04676344v1\">⟨hal-04676344⟩</a>",
"title_s":["Advanced characterization of soot precursors via excitation emission matrices fluorescence spectroscopy and molecular modeling"],
"authFullName_s":["Jessy Elias","Luc Labarriere","Alessandro Faccinetto","Aurélien Moncomble","Jean-Paul Cornard","Xavier Mercier"],
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"citationRef_s":"<i>European Journal of Organic Chemistry</i>, 2024, Eur. J. Org. Chem., 27 (18), pp.e202400025. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/ejoc.202400025\">⟨10.1002/ejoc.202400025⟩</a>",
"citationFull_s":"Nathan Martin, Aurélien Moncomble, Lydie Pélinski, Eric Deniau, Till Bousquet. Base‐ and Visible‐Light‐Promoted Formation of 3‐Benzyl‐3‐Methoxyisoindolin‐1‐one. <i>European Journal of Organic Chemistry</i>, 2024, Eur. J. Org. Chem., 27 (18), pp.e202400025. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/ejoc.202400025\">⟨10.1002/ejoc.202400025⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04625222v1\">⟨hal-04625222⟩</a>",
"title_s":["Base‐ and Visible‐Light‐Promoted Formation of 3‐Benzyl‐3‐Methoxyisoindolin‐1‐one","Base- and Visible-Light-Promoted Formation of 3-Benzyl-3-Methoxyisoindolin-1-one"],
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"citationRef_s":"<i>Journal of Computational Chemistry</i>, 2024, Journal of Computational Chemistry, 45 (24), pp.2071-2079. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.27382\">⟨10.1002/jcc.27382⟩</a>",
"citationFull_s":"Aurélien Moncomble, Jean‐paul Cornard. Orthogonal effect of exchange and correlation parameters in density functional theory to compute geometric and spectroscopic quantities. <i>Journal of Computational Chemistry</i>, 2024, Journal of Computational Chemistry, 45 (24), pp.2071-2079. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.27382\">⟨10.1002/jcc.27382⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04601849v1\">⟨hal-04601849⟩</a>",
"title_s":["Orthogonal effect of exchange and correlation parameters in density functional theory to compute geometric and spectroscopic quantities","Orthogonal effect of exchange and correlation parameters in density functional theory to compute geometric and spectroscopic quantities."],
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"citationRef_s":"<i>Small</i>, 2024, Small, 20 (35), pp.e2400265. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/smll.202400265\">⟨10.1002/smll.202400265⟩</a>",
"citationFull_s":"Pedro Andrade, Jérémy Dhainaut, Christophe Volkringer, Thierry Loiseau, Aurélien Moncomble, et al.. Stability of Iodine Species Trapped in Titanium‐Based MOFs: MIL‐125 and MIL‐125_NH 2. <i>Small</i>, 2024, Small, 20 (35), pp.e2400265. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/smll.202400265\">⟨10.1002/smll.202400265⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04582684v1\">⟨hal-04582684⟩</a>",
"title_s":["Stability of Iodine Species Trapped in Titanium‐Based MOFs: MIL‐125 and MIL‐125_NH 2","Stability of Iodine Species Trapped in Titanium-Based MOFs: MIL-125 and MIL-125_NH <sub>2</sub>."],
"authFullName_s":["Pedro Andrade","Jérémy Dhainaut","Christophe Volkringer","Thierry Loiseau","Aurélien Moncomble","Matthieu Hureau","Alain Moissette"],
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"citationRef_s":"<i>The European Physical Journal. Special Topics</i>, 2023, 232 (13), pp.2145-2156. <a target=\"_blank\" href=\"https://dx.doi.org/10.1140/epjs/s11734-023-00813-9\">⟨10.1140/epjs/s11734-023-00813-9⟩</a>",
"citationFull_s":"Lucie Duplouy, Matthieu Hureau, Aurélien Moncomble, Svetlana Mintova, Olivier Gardoll, et al.. Ultrafast formation of exciplex species in dicyanoanthracene ZSM-5 revealed by transient emission and fs IR vibrational spectroscopy. <i>The European Physical Journal. Special Topics</i>, 2023, 232 (13), pp.2145-2156. <a target=\"_blank\" href=\"https://dx.doi.org/10.1140/epjs/s11734-023-00813-9\">⟨10.1140/epjs/s11734-023-00813-9⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04295919v1\">⟨hal-04295919⟩</a>",
"title_s":["Ultrafast formation of exciplex species in dicyanoanthracene ZSM-5 revealed by transient emission and fs IR vibrational spectroscopy"],
"authFullName_s":["Lucie Duplouy","Matthieu Hureau","Aurélien Moncomble","Svetlana Mintova","Olivier Gardoll","Alain Moissette","Vincent de Waele"],
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"citationRef_s":"<i>Creating New Bonds in Physical Organic chemistry</i>, Nov 2022, Fréjus, France",
"citationFull_s":"Nathan Martin, Aurélien Moncomble, Lydie Pelinski, Till Bousquet, Eric Deniau. Formation d’isoindolinones à partir de sels de diazoniums. <i>Creating New Bonds in Physical Organic chemistry</i>, Nov 2022, Fréjus, France. <a target=\"_blank\" href=\"https://hal.science/hal-03933629v1\">⟨hal-03933629⟩</a>",
"title_s":["Formation d’isoindolinones à partir de sels de diazoniums"],
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"citationRef_s":"<i>Green Chemistry</i>, 2022, 24 (19), pp.7388-7394. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D2GC02326A\">⟨10.1039/D2GC02326A⟩</a>",
"citationFull_s":"Elise Leclercq, Aurélien Moncomble, Céline Debavelaere, Mathieu Beaucamp, Maël Penhoat, et al.. Electrolyte-free electrochemical C–H trifluoromethylation of 2-pyridones under batch and flow conditions. <i>Green Chemistry</i>, 2022, 24 (19), pp.7388-7394. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D2GC02326A\">⟨10.1039/D2GC02326A⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03861795v1\">⟨hal-03861795⟩</a>",
"title_s":["Electrolyte-free electrochemical C–H trifluoromethylation of 2-pyridones under batch and flow conditions"],
"authFullName_s":["Elise Leclercq","Aurélien Moncomble","Céline Debavelaere","Mathieu Beaucamp","Maël Penhoat","Laëtitia Chausset-Boissarie"],
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"citationFull_s":"Luc Labarrière, Aurélien Moncomble, Jean-Paul Cornard. Étude par DFT de la structure électronique de dimères de pyrène. <i>Rencontres des Chimistes Théoriciens Francophones (RFCT 2022)</i>, Jun 2022, Bordeaux, France. <a target=\"_blank\" href=\"https://rctf2022.sciencesconf.org/\"></a>. <a target=\"_blank\" href=\"https://hal.science/hal-03933614v1\">⟨hal-03933614⟩</a>",
"title_s":["Étude par DFT de la structure électronique de dimères de pyrène"],
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"citationRef_s":"<i>11th International Meeting on Atomic and Molecular Physics and Chemistry</i>, Jun 2022, Prague (CZ), Czech Republic",
"citationFull_s":"Luc Labarrière, Aurélien Moncomble, Xavier Mercier, Jean-Paul Cornard. Studying with DFT the electronic excitations of soot precursors. <i>11th International Meeting on Atomic and Molecular Physics and Chemistry</i>, Jun 2022, Prague (CZ), Czech Republic. <a target=\"_blank\" href=\"https://hal.science/hal-03933602v1\">⟨hal-03933602⟩</a>",
"title_s":["Studying with DFT the electronic excitations of soot precursors"],
"authFullName_s":["Luc Labarrière","Aurélien Moncomble","Xavier Mercier","Jean-Paul Cornard"],
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"citationRef_s":"<i>Rencontres de Chimie-Physique</i>, Sep 2021, Sète, France",
"citationFull_s":"Luc Labarrière, Aurélien Moncomble, Xavier Mercier, Jean-Paul Cornard. Electronic absorption energy and structure relationship in polycyclic aromatic hydrocarbon dimers. <i>Rencontres de Chimie-Physique</i>, Sep 2021, Sète, France. <a target=\"_blank\" href=\"https://hal.science/hal-03417438v1\">⟨hal-03417438⟩</a>",
"title_s":["Electronic absorption energy and structure relationship in polycyclic aromatic hydrocarbon dimers"],
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"citationRef_s":"<i>IUPAC CCCE 2021</i>, Aug 2021, Ottawa (virtual), Canada",
"citationFull_s":"Lucas Mangold, Hubert Halleux, Aurélien Moncomble, Gérard Cote, Alexandre Chagnes. The speciation of titanium(IV) in concentrated phosphoric acid : A spectroscopical and TD-DFT study.. <i>IUPAC CCCE 2021</i>, Aug 2021, Ottawa (virtual), Canada. <a target=\"_blank\" href=\"https://hal.science/hal-03418105v1\">⟨hal-03418105⟩</a>",
"title_s":["The speciation of titanium(IV) in concentrated phosphoric acid : A spectroscopical and TD-DFT study."],
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"citationRef_s":"<i>International Conference on Photochemistry</i>, Jul 2021, webconference, Switzerland",
"citationFull_s":"Luc Labarrière, Yevheniia Smortsova, François Alexandre Miannay, Aurélien Moncomble, Jean-Paul Cornard. The triply fluorescent 2’,3-dihydroxyflavone computationally and spectroscopically investigated. <i>International Conference on Photochemistry</i>, Jul 2021, webconference, Switzerland. <a target=\"_blank\" href=\"https://hal.science/hal-03417449v1\">⟨hal-03417449⟩</a>",
"title_s":["The triply fluorescent 2’,3-dihydroxyflavone computationally and spectroscopically investigated"],
"authFullName_s":["Luc Labarrière","Yevheniia Smortsova","François Alexandre Miannay","Aurélien Moncomble","Jean-Paul Cornard"],
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"citationRef_s":"<i>Journées Nord Ouest Européennes des Jeunes Chercheurs</i>, Jun 2021, Villeneuve d'Ascq, France",
"citationFull_s":"Luc Labarrière, Aurélien Moncomble, Xavier Mercier, Jean-Paul Cornard. Computational investigation of polycyclic aromatic hydrocarbon dimers as potential soot precursor candidates. <i>Journées Nord Ouest Européennes des Jeunes Chercheurs</i>, Jun 2021, Villeneuve d'Ascq, France. <a target=\"_blank\" href=\"https://hal.science/hal-03417430v1\">⟨hal-03417430⟩</a>",
"title_s":["Computational investigation of polycyclic aromatic hydrocarbon dimers as potential soot precursor candidates"],
"authFullName_s":["Luc Labarrière","Aurélien Moncomble","Xavier Mercier","Jean-Paul Cornard"],
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"citationRef_s":"<i>RSC Advances</i>, 2021, 11 (43), pp.27059 - 27073. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/d1ra04284j\">⟨10.1039/d1ra04284j⟩</a>",
"citationFull_s":"Lucas Mangold, Hubert Halleux, Sébastien Leclerc, Aurélien Moncomble, Gérard Cote, et al.. New insights for titanium(iv) speciation in acidic media based on UV-visible and 31P NMR spectroscopies and molecular modeling. <i>RSC Advances</i>, 2021, 11 (43), pp.27059 - 27073. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/d1ra04284j\">⟨10.1039/d1ra04284j⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lorraine.fr/hal-03324044v1\">⟨hal-03324044⟩</a>",
"title_s":["New insights for titanium(iv) speciation in acidic media based on UV-visible and 31P NMR spectroscopies and molecular modeling"],
"authFullName_s":["Lucas Mangold","Hubert Halleux","Sébastien Leclerc","Aurélien Moncomble","Gérard Cote","Alexandre Chagnes"],
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"citationRef_s":"<i>PhotOnline</i>, Oct 2020, on line, France",
"citationFull_s":"Luc Labarrière, Aurélien Moncomble, Jean-Paul Cornard. Mixed experimental and theoretical study of 2',3-dihydroxyflavone and its dual fluorescence. <i>PhotOnline</i>, Oct 2020, on line, France. <a target=\"_blank\" href=\"https://hal.science/hal-02998526v1\">⟨hal-02998526⟩</a>",
"title_s":["Mixed experimental and theoretical study of 2',3-dihydroxyflavone and its dual fluorescence"],
"authFullName_s":["Luc Labarrière","Aurélien Moncomble","Jean-Paul Cornard"],
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"citationRef_s":"<i>RSC Advances</i>, 2020, 10 (58), pp.35017-35030. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D0RA06833K\">⟨10.1039/D0RA06833K⟩</a>",
"citationFull_s":"Luc Labarrière, Aurélien Moncomble, Jean-Paul Cornard. pH dependency of the structural and photophysical properties of the atypical 2′,3-dihydroxyflavone. <i>RSC Advances</i>, 2020, 10 (58), pp.35017-35030. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D0RA06833K\">⟨10.1039/D0RA06833K⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02963297v1\">⟨hal-02963297⟩</a>",
"title_s":["pH dependency of the structural and photophysical properties of the atypical 2′,3-dihydroxyflavone"],
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"citationRef_s":"<i>L'Actualité Chimique</i>, 2020, 450, pp.40-43",
"citationFull_s":"Erwan Beauvineau, Didier Bourissou, Elise Duboue-Dijon, Ludivine Garcia, Clément Guibert, et al.. Les IChO, de retour en France !. <i>L'Actualité Chimique</i>, 2020, 450, pp.40-43. <a target=\"_blank\" href=\"https://hal.science/hal-02965825v1\">⟨hal-02965825⟩</a>",
"title_s":["Les IChO, de retour en France !"],
"authFullName_s":["Erwan Beauvineau","Didier Bourissou","Elise Duboue-Dijon","Ludivine Garcia","Clément Guibert","Baptiste Haddou","Hakim Lakmini","Aurélien Moncomble","Mathilde Routier","Anne Szymczak"],
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"citationRef_s":"<i>Advanced Synthesis and Catalysis</i>, 2020, 362 (15), pp.3100-3104. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/adsc.202000071\">⟨10.1002/adsc.202000071⟩</a>",
"citationFull_s":"Cyrille Gosset, Aurélien Moncomble, Clément Dumont, Sylvain Pellegrini, Till Bousquet, et al.. Photocatalyzed Amidoarylation of 1,3‐Butadiene. <i>Advanced Synthesis and Catalysis</i>, 2020, 362 (15), pp.3100-3104. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/adsc.202000071\">⟨10.1002/adsc.202000071⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02963037v1\">⟨hal-02963037⟩</a>",
"title_s":["Photocatalyzed Amidoarylation of 1,3‐Butadiene"],
"authFullName_s":["Cyrille Gosset","Aurélien Moncomble","Clément Dumont","Sylvain Pellegrini","Till Bousquet","Mathieu Sauthier","Lydie Pelinski"],
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"citationRef_s":"<i>Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..]</i>, 2020, 225, pp.117492. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.saa.2019.117492\">⟨10.1016/j.saa.2019.117492⟩</a>",
"citationFull_s":"Diksha Jani Thaviligadu, Luc Labarrière, Aurélien Moncomble, Jean-Paul Cornard. Spectroscopic and theoretical study of the pH effect on the optical properties of the calcium–morin system. <i>Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..]</i>, 2020, 225, pp.117492. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.saa.2019.117492\">⟨10.1016/j.saa.2019.117492⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02963036v1\">⟨hal-02963036⟩</a>",
"title_s":["Spectroscopic and theoretical study of the pH effect on the optical properties of the calcium–morin system"],
"authFullName_s":["Diksha Jani Thaviligadu","Luc Labarrière","Aurélien Moncomble","Jean-Paul Cornard"],
"halId_s":"hal-02963036",
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"citationRef_s":"<i>Current Trends in Theoretical Chemistry</i>, Sep 2019, Cracovie, Poland",
"citationFull_s":"Aurélien Moncomble, Diksha Jani Thaviligadu, Jean-Paul Cornard. Joined computational and experimental study of several 4th period cations-morin complexes. <i>Current Trends in Theoretical Chemistry</i>, Sep 2019, Cracovie, Poland. <a target=\"_blank\" href=\"https://hal.science/hal-02398004v1\">⟨hal-02398004⟩</a>",
"title_s":["Joined computational and experimental study of several 4th period cations-morin complexes"],
"authFullName_s":["Aurélien Moncomble","Diksha Jani Thaviligadu","Jean-Paul Cornard"],
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"citationRef_s":"<i>International Symposium on MEtal Complexes</i>, Jun 2019, Debrecen, Hungary",
"citationFull_s":"Diksha Jani Thaviligadu, Aurélien Moncomble, Jean-Paul Cornard. Electronic spectroscopic study of and quantum chemistry calculations on Ca2+-morin complexes. <i>International Symposium on MEtal Complexes</i>, Jun 2019, Debrecen, Hungary. <a target=\"_blank\" href=\"https://hal.science/hal-02398002v1\">⟨hal-02398002⟩</a>",
"title_s":["Electronic spectroscopic study of and quantum chemistry calculations on Ca2+-morin complexes"],
"authFullName_s":["Diksha Jani Thaviligadu","Aurélien Moncomble","Jean-Paul Cornard"],
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"citationRef_s":"<i>Physical Chemistry Chemical Physics</i>, 2018, 20 (42), pp.26804 - 26808. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C8CP03977A\">⟨10.1039/C8CP03977A⟩</a>",
"citationFull_s":"Parth Patel, Juan J Arias, Renan Gongora, Florencio Hernandez, Aurélien Moncomble, et al.. Visible light-triggered fluorescence and pH modulation using metastable-state photoacids and BODIPY. <i>Physical Chemistry Chemical Physics</i>, 2018, 20 (42), pp.26804 - 26808. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C8CP03977A\">⟨10.1039/C8CP03977A⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01920077v1\">⟨hal-01920077⟩</a>",
"title_s":["Visible light-triggered fluorescence and pH modulation using metastable-state photoacids and BODIPY"],
"authFullName_s":["Parth Patel","Juan J Arias","Renan Gongora","Florencio Hernandez","Aurélien Moncomble","Stéphane Aloïse","Karin Chumbimuni-Torres"],
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"citationRef_s":"<i>Rencontres des Chimistes Théoriciens Francophones 2018</i>, Oct 2018, Toulouse, France",
"citationFull_s":"Diksha Jani Thaviligadu, Aurélien Moncomble, Jean-Paul Cornard. Complexation des cations zinc, manganèse et calcium par des flavonols. <i>Rencontres des Chimistes Théoriciens Francophones 2018</i>, Oct 2018, Toulouse, France. <a target=\"_blank\" href=\"https://hal.science/hal-01909714v1\">⟨hal-01909714⟩</a>",
"title_s":["Complexation des cations zinc, manganèse et calcium par des flavonols"],
"authFullName_s":["Diksha Jani Thaviligadu","Aurélien Moncomble","Jean-Paul Cornard"],
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"citationRef_s":"<i>Journal of Physical Chemistry B</i>, 2018, 122 (38), pp.8943 - 8951. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcb.8b06062\">⟨10.1021/acs.jpcb.8b06062⟩</a>",
"citationFull_s":"Aurélien Moncomble, Cécilia Falantin, Jean-Paul Cornard. Electronic Spectroscopies Combined with Quantum Chemistry Calculations: Study of the Interactions of 3-Hydroxyflavone with Copper Ions. <i>Journal of Physical Chemistry B</i>, 2018, 122 (38), pp.8943 - 8951. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcb.8b06062\">⟨10.1021/acs.jpcb.8b06062⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01920080v1\">⟨hal-01920080⟩</a>",
"title_s":["Electronic Spectroscopies Combined with Quantum Chemistry Calculations: Study of the Interactions of 3-Hydroxyflavone with Copper Ions"],
"authFullName_s":["Aurélien Moncomble","Cécilia Falantin","Jean-Paul Cornard"],
"halId_s":"hal-01920080",
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"citationRef_s":"<i>European Symposium on Chemical Bonding 2</i>, Sep 2018, Oviedo, Spain",
"citationFull_s":"Aurélien Moncomble, Diksha Jani Thaviligadu, Jean-Paul Cornard. Theoretical and experimental studies on the complexation of fourth period divalent cations with flavonoids. <i>European Symposium on Chemical Bonding 2</i>, Sep 2018, Oviedo, Spain. <a target=\"_blank\" href=\"https://hal.science/hal-01909732v1\">⟨hal-01909732⟩</a>",
"title_s":["Theoretical and experimental studies on the complexation of fourth period divalent cations with flavonoids"],
"authFullName_s":["Aurélien Moncomble","Diksha Jani Thaviligadu","Jean-Paul Cornard"],
"halId_s":"hal-01909732",
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