List of publications

2022—2021—2020—2019

2023


Buitrago, E., C. Faure, M. Carotti, E. Bergantino, R. Hardré, M. Maresca, C. Philouze, N. Vanthuyne, A. Boumendjel, L. Bubacco, et al., "Exploiting HOPNO-dicopper center interaction to development of inhibitors for human tyrosinase", European Journal of Medicinal Chemistry, vol. 248, pp. 115090, 2023.
Barbazanges, M., Y. Gimbert, and L. Fensterbank, "Gold-Catalyzed Addition of Propargyl Acetates to Olefins via O-Acyl Migration/Cyclopropanation Sequence: Insight into the Diastereoselective Formation of the Alkene", The Journal of Organic Chemistry, vol. 88, pp. 3297–3302, 2023.
Hueber, A., M. Green, J. Ujma, K. Richardson, Y. Gimbert, N. Cenac, J. Bertrand-Michel, and J-C. Tabet, "Energy-Resolved Ion Mobility Spectrometry: Composite Breakdown Curves for Distinguishing Isomeric Product Ions", Journal of the American Society for Mass Spectrometry, vol. 34, pp. 36–47, 2023.
Hippolyte, L., O. Sadek, S. Ba Sowid, A. Porcheron, N. Bridonneau, S. Blanchard, M. Desage- El Murr, D. Gatineau, Y. Gimbert, D. Mercier, et al., "N-Heterocyclic Carbene Boranes: Dual Reagents for the Synthesis of Gold Nanoparticles", Chemistry – A European Journal, vol. n/a, pp. e202301610, 2023.
Taouali, W., K. Alimi, A. Sindhoo Nangraj, and M. E. Casida, "Density-functional theory (DFT) and time-dependent DFT study of the chemical and physical origins of key photoproperties of end-group derivatives of a nonfullerene acceptor molecule for bulk heterojunction organic solar cells", Journal of Computational Chemistry, vol. n/a, 2023.
Ponra, A., A. Justine Etindele, O. Motapon, and M. E. Casida, "Binding energies for successive addition reactions of •OH to C60: A laboratory for testing frontier molecular orbital theory", Advances in {Quantum} {Chemistry}: Academic Press, 2023.
Oozeer, N. B., A. Ponra, A. Justine Etindele, and M. E. Casida, "A new freely-downloadable hands-on density-functional theory workbook using a freely-downloadable version of deMon2k", Pure and Applied Chemistry, vol. 95, pp. 213–223, 2023.
Regnacq, M., D. Lesage, M. Holmsen, K. Miqueu, D. Bourissou, and Y. Gimbert, "Energetics of key Au(III)-substrate adducts relevant to catalytic hydroarylation of alkynes", Dalton Transactions, 2023.
Faure, C., A. du Mouline d’Hardemare, H. Jamet, C. Belle, E. Bergantino, L. Bubacco, M. Benfatto, J. A. Simaan, and M. Réglier, "Transition State Analogue Molecules as Mechanistic Tools and Inhibitors for Tyrosinase", Copper Bioinorganic Chemistry, pp. 45-80, 2023.


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2022


Youssef-Saliba, S., A. Milet, and Y. Vallee, "Did Homocysteine Take Part in the Start of the Synthesis of Peptides on the Early Earth ?", Biomolecules, vol. 12, issue 4, pp. 555, 2022.
Sorrentino, I.., M.. Carriere, H. Jamet, I.. Stanzione, A.. Piscitelli, P.. Giardina, and A.. Le Goff, "The laccase mediator system at carbon nanotubes for anthracene oxidation and femtomolar electrochemical biosensing", Analyst, vol. 147, issue 5, 2022.
Gillard, M., G. Piraux, M. Daenen, M. Abraham, L. Troian-Gautier, L. Bar, H. Bonnet, F. Loiseau, H. Jamet, J. Dejeu, et al., "Photo-oxidizing Ruthenium(II) Complexes with Enhanced Visible Light Absorption and G-quadruplex DNA Binding Abilities", Chemistry – A European Journal, vol. 28, 08/2022.
Sun, L., S. M. Adam, W. Mokdad, R. David, A. Milet, V. Artero, and C. Duboc, "A bio-inspired heterodinuclear hydrogenase CoFe complex", Faraday Discuss., vol. 234, pp. 34-41, 2022.
Holmsen, M. Sofie Mart, C. Blons, A. Amgoune, M. Regnacq, D. Lesage, D. Sosa E. Carrizo, P. Lavedan, Y. Gimbert, K. Miqueu, and D. Bourissou, "Mechanism of Alkyne Hydroarylation Catalyzed by (P,C)-Cyclometalated Au(III) Complexes", J. Am. Chem. Soc., vol. 144, pp. 22722–22733, 2022.
Hueber, A., Y. Gimbert, G. Langevin, J-M. Galano, A. Guy, T. Durand, N. Cenac, J. Bertrand-Michel, and J-C. Tabet, "Identification of bacterial lipo-amino acids: origin of regenerated fatty acid carboxylate from dissociation of lipo-glutamate anion", Amino Acids, vol. 54, pp. 241–250, 2022.
Vayer, M., S. Rodrigues, S. Miaskiewicz, D. Gatineau, Y. Gimbert, V. Gandon, and C. Bour, "Potassium Carbonate to Unlock a GaCl3-Catalyzed C–H Propargylation of Arenes", ACS Catal., vol. 12, pp. 305–315, 2022.
Fortrie, R., D. Gatineau, D. Hérault, A. Béal, J-V. Naubron, L. Giordano, and G. Buono, "Racemization mechanism of lithium tert-butylphenylphosphido-borane: A kinetic insight", Chirality, vol. 34, pp. 27–33, 2022.
Bayat, P., D. Gatineau, D. Lesage, A. Martinez, and R. B. Cole, "Benchmarking higher energy collision dissociation (HCD) by investigation of binding energies of gas-phase host–guest complexes of hemicryptophane cages", Journal of Mass Spectrometry, vol. 57, pp. e4879, 2022.


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2021


Gatineau, D., H. Dossmann, H. Clavier, A. Memboeuf, L. Drahos, Y. Gimbert, and D. Lesage, "Ligand effects in gold-carbonyl complexes: Evaluation of the bond dissociation energies using blackbody infrared radiative dissociation", International Journal of Mass Spectrometry, vol. 463, pp. 116545, 2021.
Tabet, J-C., Y. Gimbert, A. Damont, D. Touboul, F. Fenaille, and A. S. Woods, "Combining Chemical Knowledge and Quantum Calculation for Interpreting Low-Energy Product Ion Spectra of Metabolite Adduct Ions: Sodiated Diterpene Diester Species as a Case Study", J. Am. Soc. Mass Spectrom., vol. 32, pp. 2499–2504, 2021.
Darii, E., Y. Gimbert, S. Alves, A. Damont, A. Perret, A. S. Woods, F. Fenaille, and J-C. Tabet, "First Direct Evidence of Interpartner Hydride/Deuteride Exchanges for Stored Sodiated Arginine/Fructose-6-phosphate Complex Anions within Salt-Solvated Structures", J. Am. Soc. Mass Spectrom., vol. 32, pp. 1424–1440, 2021.
Buitrago, E., C. Faure, L. Challali, E. Bergantino, A. Boumendjel, L. Bubacco, M. Carotti, R. Hardre, M. Maresca, C. Philouze, et al., "Ditopic Chelators of Dicopper Centers for Enhanced Tyrosinases Inhibition", Chemistry – A European Journal, vol. 27, pp. 4384-4393, 2021.
Fortrie, R., D. Gatineau, D. Hérault, A. Béal, J-V. Naubron, L. Giordano, and G. Buono, "Racemization mechanism of lithium tert-butylphenylphosphido-borane: A kinetic insight", Chirality, vol. n/a, 2021.
Darghouth, A. Aldin M. H., M. E. Casida, X.(朱熹) Zhu, B. Natarajan, H.(蘇海斌 Su, A. Humeniuk, E. Titov, ii, X.(缪昕丞 Miao, and R. Mitrić, "Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction", J. Chem. Phys., vol. 154, pp. 054102, 2021.
Ponra, A., A. Justine Etindele, O. Motapon, and M. E. Casida, "Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method", Theor Chem Acc, vol. 140, pp. 154, 2021.
Dard, C., B. Leforestier, F. Francisco Hilário, M. Dit Mady Traoré, M-A. Lespinasse, B. Peres, M-C. Molina, R. Pereira de Freitas, A. Milet, D. Maubon, et al., "Crossing of the Cystic Barriers of Toxoplasma gondii by the Fluorescent Coumarin Tetra-Cyclopeptide", Molecules, vol. 26, 2021.
Sun, L., S. M. Adam, W. Mokdad, R. David, A. Milet, V. Artero, and C. Duboc, "A bio-inspired heterodinuclear CoFe complex of the hydrogenases", Faraday Discuss., pp. -, 2021.


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2020


Fortunato, M., Y. Gimbert, E. Rousset, P. Lameiras, A. Martinez, S. Gatard, R. Plantier-Royon, and F. Jaroschik, "Diastereoselective Synthesis of Axially Chiral Xylose-Derived 1,3-Disubstituted Alkoxyallenes: Scope, Structure, and Mechanism", The Journal of Organic Chemistry, 2020.
Khazri, M.., K.. Sahra, A. Milet, B.. Jamoussi, and S.. Messaoudi, "DFT and TDDFT Study of 4-((Furan-2-Ylmethyl)Sulfonyl)-Substituted ZINC(II) Phthalocyanine: Importance of Grimme Dispersion with A Becke–Johnson Damping Correction and the Substituent Effect", Journal of Structural Chemistry, vol. 61, pp. 844–851, 2020.
Leqraa, N., Y. Nicolet, A. Milet, and Y.. Vallee, "A way to thioacetate esters compatible with non-oxidative prebiotic conditions", Scientific Reports, vol. 10, pp. 14488, 2020.
Dossmann, H., D. Gatineau, H. Clavier, A. Memboeuf, D. Lesage, and Y. Gimbert, "Exploring Phosphine Electronic Effects on Molybdenum Complexes: A Combined Photoelectron Spectroscopy and Energy Decomposition Analysis Study", J. Phys. Chem. A, vol. 124, pp. 8753–8765, 2020.
Faure, C., H. Jamet, C. Belle, and A. Du Moulinet D'Hardemare, "Exploring Coumarins Reduction: NaBH4/MeOH versus Nickel Boride Generated In Situ.", ChemistrySelect, vol. 5, pp. 14735-14740, 2020.


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2019


Don, V. Subasinghe, R. David, P. Du, A. Milet, and R. Kumar, "Interfacial Water at Graphene Oxide Surface: Ordered or Disordered?", The Journal of Physical Chemistry B, vol. 123, pp. 1636–1649, 2019.
Lanoe, P-H., A. Moreno-Betancourt, L. Wilson, C. Philouze, C. Monnereau, H. Jamet, Damien Jouvenot, and F. Loiseau, "Neutral heteroleptic cyclometallated Platinum(II) complexes featuring 2-phenylbenzimidazole ligand as bright emitters in solid state and in solution", Dyes and Pigments, vol. 162, pp. 967 - 977, 2019.
Taouali, W., M. E. Casida, S. Znaidia, and K. Alimi, "Rational design of (D-A) copolymers towards high efficiency organic solar cells: DFT and TD-DFT study", Journal of Molecular Graphics and Modelling, vol. 89, pp. 139–146, 2019.
Bresnahan, C. G., K. A. Taylor-Edinbyrd, A. H. Cleveland, J. A. Malone, N. S. Dange, A. Milet, R. Kumar, and R. Kartika, "Mechanistic Perspectives in the Regioselective Indole Addition to Unsymmetrical Silyloxyallyl Cations", The Journal of Organic Chemistry, 2019.
Perna, F. M., A. Falcicchio, A. Salomone, A. Milet, R. Rizzi, G. Hamdoun, G. Barozzino‐Consiglio, D. Stalke, H. Oulyadi, and V. Capriati, "First Direct Evidence of an ortho-Lithiated Aryloxetane: Solid and Solution Structure, and Dynamics", European Journal of Organic Chemistry, vol. 2019, pp. 5549–5556, 2019.
Xia, Z., V. Corcé, F. Zhao, C. Przybylski, A. Espagne, L. Jullien, T. Le Saux, Y. Gimbert, H. Dossmann, V. Mouriès-Mansuy, et al., "Photosensitized oxidative addition to gold(I) enables alkynylative cyclization of oalkylnylphenols with iodoalkynes", Nature Chemistry, 2019.
Bresnahan, C. G., R. David, A. Milet, and R. Kumar, "Ion Pairing in HCl-Water Clusters: From Electronic Structure Investigations to Multiconfigurational Force-Field Development", The Journal of Physical Chemistry A, 2019.
Cassé, M., C. Nisole, H. Dossmann, Y. Gimbert, J-M. Fourquez, L. Haberkorn, C. Ollivier, and L. Fensterbank, "Trifluoromethyl radical triggered radical cyclization of N-benzoyl ynamides leading to isoindolinones", Science China Chemistry, vol. 62, pp. 1542–1546, 2019.
Bayat, P., D. Gatineau, D. Lesage, V. Robert, A. Martinez, and R. B. Cole, "Investigation of Hemicryptophane Host-Guest Binding Energies Using High-Pressure Collision-Induced Dissociation in Combination with RRKM Modeling", Journal of The American Society for Mass Spectrometry, vol. 30, pp. 509–518, 2019.
Bayat, P., D. Gatineau, D. Lesage, S. Marhabaie, A. Martinez, and R. B. Cole, "Investigation of activation energies for dissociation of host-guest complexes in the gas phase using low-energy collision induced dissociation", Journal of mass spectrometry: JMS, vol. 54, pp. 437–448, 2019.


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