List of publications

Specialized publications

    2025

  1. Sire, C.; Tsivery, A.; Sabbadin, H.; Cattey, H.; Penouilh, M.-J.; Fleurat-Lessard, P.; Hierso, J.-C.; Roger, J.
    Rhodacycles Activity in P-Directed Rhodium-Catalyzed Synthesis of π-Extended Aromatic Fluoranthenyl Phosphines.
    Eur. J. Inorg. Chem. 2025, e202400721. 10.1002/ejic.202400721

  2. Normand, A. T.; Cattey, H.; Penouilh, M.-J.; Bonnin, Q.; Fleurat-Lessard, P.; Pichon, C.; Sutter, J.-P.
    An Ambiphilic Phosphide with Three Different Coordination Modes to Group 7–10 Metals.
    Inorg. Chem. 2025, 64 (8) 4168–4182. 10.1021/acs.inorgchem.5c00201

    3. 2024

  3. Bellan, E.; Jakoobi, M.; Collière, V.; Coppel, Y.; Trébosc, J.; Lafon, O.; Lecante, P.; Fleurat-Lessard, P.; Dupont, C.; Hierso, J.-C.; Fau, P.; Fajerwerg, K.; Pautrot-d’Alençon, L.; Le Mercier, T.; Kahn, M. L.
    Understanding Ion-Exchange Processes in the Synthesis of ZnSx@ZnO1–x Heterostructures from Controlled Sulfidation of ZnO Nanocrystals.
    Chem. Mater. 2024, 36(24), 11781–11794. 10.1021/acs.chemmater.4c01892

  4. Vaillant-Coindard, V.; Bayardon, J.; Rousselin, Y.; Malacea-Kabbara, R.; Pouzens, J.-T.; Fleurat-Lessard, P.; Le Gendre, P.
    Prolinol-derived phenoxy-amidine titanium complexes in asymmetric silylcyanation of aldehydes.
    Eur. J. Inorg. Chem. 2024, 27, e202400405. 10.1002/ejic.202400405

  5. Loze, M.; Brandès, S.; Fleurat-Lessard, P., Desbois, N.; Blondeau-Patissier, V.; Gros, C. P.; André, L.
    CoCorrole-Functionalized PCN-222 for Carbon Monoxide Selective Adsorption.
    Chem. Eur. J. 2024, e202402148. 10.1002/chem.202402148

  6. Bousfiha, A.; Abidi, O.; Lemetayer, L.; Sood, N.; Tolbatov, I.; Barrois, F.; Daher, A.; Cattey, H.; Cordier, M.; Hissler, M.; Hierso, J.-C.; Fleurat-Lessard, P.; Bouit, P.-A.; Roger, J.
    Molecular Engineering of 3-Arylated Tetrazo[1,2-b]Indazoles: Divergent Synthesis and Structure–Property Relationships.
    Dalton Trans. 2024, 53, 10737-10743. 10.1039/D4DT01122H

  7. Gelin, L.; Sabbadin, H.; Cattey, H.; Fleurat-Lessard, P.; Hierso, J.-C.; Roger, J.
    Direct Palladium-Catalyzed C5-Arylation of 1,3,4-Oxadiazoles with Aryl Chlorides Promoted by Bis(Di-Isopropylphosphino) Ferrocene.
    Eur. J. Org. Chem. 2024, e202400212. 10.1002/ejoc.202400212

  8. Bousfiha, A.; Fournier, S.; Cattey, H.; Fleurat-Lessard, P.; Devillers, C. H.; Lucas, D.; Hierso, J.-C.; Roger, J.
    Synthesis and Reactivity of S-Aryltetrazines Palladacycles Toward a Direct o-Aryl C–H Bond Halogenation Achieved by Electrocatalysis.
    Organometallics 2024, e202304005. 10.1021/acs.organomet.3c00497

  9. Normand, A. T.; Wu, Y.; Régnier, T.; Fleurat-Lessard, P.; Rousselin, Y.; Théron, B.; Le Gendre, P.; Carta, M.
    Poly(Vinyl Chloride) Dechlorination Catalyzed by Zirconium.
    Chem. Eur. J. 2024, e202304005. 10.1002/chem.202304005

  10. Jin, Y.; Chai, Z.; Rousselin, Y.; Pouzens, J.-T.; Fleurat-Lessard, P.; Gros, C. P.; Beau, A.; Bolze, F.; Xu, H.-J.
    Push-Pull Conjugated Chromene-Derivatives for Potential Bio-Imaging Applications. Synthesis, X-Ray and DFT Studies, One- and Two-Photon Photophysical Properties.
    Dyes and Pigments 2024, 222, 111866. 10.1016/j.dyepig.2023.111866

    11. 2023

  11. Bousfiha, A.; Amiri, N.; Akhssas, F.; Berthelot, M.; Echaubard, J.; Pirrotta, M.; Cattey, H.; Fleurat-Lessard, P.; Roger, J.; Devillers, C. H.
    Synthesis of Meso,β-Fused Thiazinamine-Porphyrins via Oxidative C–N Fusion of Pyrimidinyl-Substituted Porphyrins.
    Org. Lett., 2023, 25 (44), 7979–7983. 10.1021/acs.orglett.3c03062

  12. Vaillant-Coindard, V.; Chotard, F.; Théron, B.; Balan, C.; Bayardon, J.; Malacea-Kabbara, R.; Bodio, E.; Rousselin, Y.; Fleurat-Lessard, P.; Gendre, P. L.
    Bis(Salicylamidine) Ligands (FAlen): A Variant of Salen with “à La Carte” Denticity.
    Inorg. Chem., 2023, 62, 7342–7352. 10.1021/acs.inorgchem.3c00493

  13. Osterloh, W. R.; Desbois, N.; Fleurat-Lessard, P.; Fang, Y.; Gros, C. P.; Kadish, K. M.
    Altering the Site of Electron Abstraction in Cobalt Corroles via Meso-Trifluoromethyl Substituents.
    Inorg. Chem., 2023, 62, 6109–6127. 10.1021/acs.inorgchem.3c00187

  14. Necibi, F.; Ben Salah, S.; Hierso, J.-C.; Fleurat-Lessard, P.; Ayachi, S.; Boubaker, T.
    Nucleophilicity Parameters for Nitroalkyl Anions in Methanol and Structure-Reactivity Analysis.
    Chemistry Select, 2023, e202203590. 10.1002/slct.202203590

  15. Daher, A., Bousfiha, A., Tolbatov, I., Mboyi, C. D., Cattey, H., Roisnel, T., Fleurat-Lessard, P., Hissler, M., Hierso, J.-C., Bouit, P.-A., Roger, J.
    Tetrazo[1,2-b]indazoles: Straightforward Access to Nitrogen-Rich Polyaromatics from s-Tetrazines.
    Angew. Chem. Int. Ed., 2023, 135, e202300571. 10.1002/anie.202300571

    16. 2022

  16. Vaillant-Coindard, V.; Théron, B.; Printz, G.; Chotard, F.; Balan, C.; Rousselin, Y.; Richard, P.; Tolbatov, I.; Fleurat-Lessard, P.; Bodio, E.; Malacea-Kabbara, R.; Bayardon, J.; Dagorne, S.; Le Gendre, P.
    Phenoxy-Amidine Ligands: Toward Lactic Acid-Tolerant Catalysts for Lactide Ring-Opening Polymerization.
    Organometallics, 2022, 41(21), 2920–2932. 10.1021/acs.organomet.2c00343

  17. Sun, L.; Wang, X.; Fleurat-Lessard, P.; Gros, C. P.; Bolze, F.; Xu, H.
    Synthesis, Photophysical Properties and Two-Photon Absorption of Benzothiazole/Benzoxazole π-Expanded Carbazole Dyes.
    Dyes and Pigments, 2022, 204, 110447 10.1016/j.dyepig.2022.110447

  18. Moerman, A.; Sosa Carrizo, E. D.; Théron, B.; Cattey, H.; Le Gendre, P.; Fleurat-Lessard, P.; Normand, A. T.
    Template Synthesis of NPN′ Pincer-Type Ligands at Titanium Using an Ambiphilic Phosphide Scaffold
    Inorg. Chem., 2022, 61, 7642–7653 10.1021/acs.inorgchem.2c00917

  19. Berthelot, M.; Akhssas, F.; Dimé, A. K. D.; Bousfiha, A.; Echaubard, J.; Souissi, G.; Cattey, H.; Lucas, D.; Fleurat-Lessard, P.; Devillers, C. H.
    Stepwise Oxidative C–C Coupling and/or C–N Fusion of Zn(II) Meso-Pyridin-2-Ylthio-Porphyrins
    Inorg. Chem., 2022, 61, 7387–7405 doi:10.1021/acs.inorgchem.2c00435

  20. Nguyen, T.-A.; Sosa Carrizo, E. D.; Cattey, H.; Fleurat-Lessard, P.; Roger, J., Hierso, J.-C.
    Tetranuclear Dicationic Aurophilic Gold(I) Catalysts in Enyne Cycloisomerization: Cooperativity for a Dramatic Shift in Selectivity
    Chem. Eur. J., 2022, e202200769 doi:10.1002/chem.202200769

    21. 2021

  21. Nguyen, T.-A.; Penouilh, M.-J.; Cattey, H.; Pirio, N.; Fleurat-Lessard, P.; Hierso, J.-C.; Roger, J.
    Unsymmetrically Substituted Bis(Phosphino)Ferrocenes Triggering Through-Space 31(P, P′)-Nuclear Spin Couplings and Encapsulating Coinage Metal Cations.
    Organometallics, 2021, 40(21), 3571–3584 doi:10.1021/acs.organomet.1c00465

  22. Normand, A. T., Bonnin, Q., Edlová, T., Sosa Carrizo, E. D., Fleurat-Lessard, P., Cattey, H., Richard, P., Le Gendre, P. and Brandès, S.
    Coordinatively Unsaturated Amidotitanocene Cations with Inverted σ and π Bond Strengths: Controlled Release of Aminyl Radicals and Hydrogenation/Dehydrogenation Catalysis.
    Chem. Eur. J., 2021, 27 (72) 18175-18187 doi:10.1002/chem.202103487

  23. Dupont, S.; Fleurat-Lessard, P.; Cruz, R.G.; Lafarge, C.; Grangeteau, C.; Yahou, F.; Gerbeau-Pissot, P.; Abrahão Júnior, O.; Gervais, P.; Simon-Plas, F.; Cayot, P.; Beney, L.
    Antioxidant Properties of Ergosterol and Its Role in Yeast Resistance to Oxidation.
    Antioxidants, 2021, 10, 1024 doi:10.3390/antiox10071024

  24. Klein, J.; Fleurat-Lessard, P.; Pilmé, J.
    The Topological Analysis of the ELFx Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair
    Molecules, 2021, 26, 3336 doi:10.3390/molecules26113336

  25. Mboyi, C. D.; Amamou, O.; Fleurat-Lessard, P.; Roger, J.; Cattey, H.; Devillers, C. H.; Meyer, M.; Boubaker, T.; Hierso, J.-C.
    Coordination Chemistry of a Bis(Tetrazine) Tweezer: A Case of Host-Guest Behavior with Silver Salts
    Molecules, 2021, 26(9), 2705 doi:10.3390/molecules26092705

  26. Klein; J.; Fleurat-Lessard, P.; Pilmé, J.
    New insights in chemical reactivity from quantum chemical topology
    J. Comput. Chem., 2021, 12, 840-854. doi:10.1002/jcc.26504

  27. Shi, X.; Sosa Carrizo, E. D.; Cordier, M.; Roger, R.; Pirio, N.; Hierso, J.-C.; Fleurat-Lessard, P.; Soulé, J.-F.; Doucet, H.
    C−H Bond Arylation of Pyrazoles at the β‐Position: General Conditions and Computational Elucidation for a High Regioselectivity
    Chem. Eur. J., 2021, 17, 5546-5554. doi:10.1002/chem.202100031

  28. Meftah, Y.; Boumedjane, Y.; Fleurat-Lessard, P.; Delbecq, F.; Michel, C.
    Enantioselective Reduction of Prochiral ketones promoted by amino amide ruthenium complexes: a dft study
    J. Organomet. Chem., 2021, 939, 121765. doi:10.1016/j.jorganchem.2021.121765

  29. T. Normand, A.; Sosa Carrizo, E. D. ; Magnoux, C.; Lobato, E.; Cattey, H.; Richard, P.; Brandès, S.; H. Devillers, C.; Romieu, A.; Gendre, P. L.; Fleurat-Lessard, P.
    Reappraising Schmidpeter’s Bis(Iminophosphoranyl)Phosphides: Coordination to Transition Metals and Bonding Analysis.
    Chem. Sci., 2021,12,253-269. doi:10.1039/D0SC04736H

    30. 2020

  30. Fang, Y.; Osterloh, W. R.; Desbois, N.; Pacquelet, S.; Fleurat-Lessard, P.; Gros, C. P.; Kadish, K. M.
    Solvent and Anion Effects on the Electrochemistry of Manganese Dipyrrin-Bisphenols.
    Inorg. Chem., 2020,59 (21), 15913–15927. doi:10.1021/acs.inorgchem.0c02416

  31. Mboyi, C. D.; Daher, A.; Khirzada, N.; Devillers, C. H.; Cattey, H.; Fleurat-Lessard, P.; Roger, J.; Hierso, J.-C.
    Synthesis and Structural Characterisation of Bulky Heptaaromatic (Hetero)Aryl o-Substituted s-Aryltetrazines.
    New J. Chem. , 2020,44, 15235-15243. doi:10.1039/D0NJ02338H.

  32. Nguyen, T.-A.; Roger, J.; Nasrallah, H.; Rampazzi, V.; Fournier, S.; Cattey, H.; Sosa Carrizo, E. D.; Fleurat-Lessard, P. ; Devillers, C. H. ; Pirio, N. ; Lucas, D. ; Hierso, J.-C.
    Gold(I) Complexes Nuclearity in Constrained Ferrocenyl Diphosphines: Dramatic Effect in Gold-Catalyzed Enyne Cycloisomerization
    Chem. Asian J., 2020,18, 2879-2885. doi:10.1002/asia.202000579

  33. Souissi, S.; Gabsi, W.; Echaieb, A.; Roger, J.; Hierso, J.-C.; Fleurat-Lessard, P.; Boubaker, T.
    Influence of solvent mixture on nucleophilicity parameters: the case of pyrrolidine in methanol–acetonitrile
    RSC Adv., 2020, 10, 28635-28643. doi: 10.1039/D0RA06324J

  34. Clabaut, P.; Fleurat-Lessard, P.; Michel, C.; Steinmann, S. N.
    Ten Facets, One Force Field: The GAL19 Force Field for Water/Noble Metal Interfaces
    J. Chem. Theory Comput., 2020,16, 4565–4578. doi:10.1021/acs.jctc.0c00091

  35. Osterloh, W. R.; Desbois, N.; Quesneau, V.; Brandès, S.;Fleurat-Lessard, P.; Fang, Y.: Blondeau-Patissier, V.; Paolesse, R.; Gros, C. P.; Kadish, K. M.
    Old Dog, New Tricks: Innocent, Five-coordinate Cyanocobalt Corroles
    Inorg. Chem., 2020, 59, 8562–8579. doi:10.1021/acs.inorgchem.0c01037

  36. Yang, J.; Devillers, C. H.; Fleurat-Lessard, P.; Jiang, H.; Wang, S.; Gros, C. P.; Gupta, G.; Sharma, G. D.; Xu, H.
    Carbazole-based green and blue-BODIPY dyads and triads as donors for bulk heterojunction organic solar cells
    Dalton Trans., 2020,49, 5606-5617. doi:10.1039/D0DT00637H

  37. Echaubard, J., Bousfiha, A., Berthelot, M., Roger, J., Fleurat-Lessard, P., Cattey, H., Fournier, S., Devillers, C.H. and Lucas, D.
    Synthesis and Characterization of Novel Quinolyl Porphyrins as Receptors. Study of their Association with Halophenols and 4-Nitrophenol as a Reference
    Eur. J. Inorg. Chem., 2020, 551-560. doi:10.1002/ejic.201900849

  38. Mboyi, C. D., Vivier, D.; Daher, A.; Fleurat-Lessard, P.; Cattey, H.; Devillers, C. H.; Bernhard, C.; Denat, F.; Roger, J.; Hierso, J.-C.
    Bridge Clamp Bis-Tetrazines Stacked by [N]8-π-Interactions and Azido-s-Aryl Tetrazines: New Classes of Doubly Clickable Tetrazines
    Angew. Chem. Int. Ed., 2020,59, 1149-1154. doi:10.1002/anie.201911947

    39. 2019

  39. Réocreux, R.; Michel, C.; Fleurat-Lessard, P.; Sautet, S.; Steinmann, S. N.
    Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
    J. Phys. Chem. C., 2019, 123, 28828-28835. doi:10.1021/acs.jpcc.9b09863

  40. Lerayer, E., Renaut, P., Roger, J., Pirio, N., Cattey, H., Fleurat-Lessard, P., Boudjelel, M., Massou, S., Bouhadir, G., Bourissou, D., Hierso, J.-C.
    A sterically congested 1,2-diphosphino-1′-boryl-ferrocene: synthesis, characterization and coordination to platinum
    Dalton Trans., 2019,48, 11191-11195. doi:10.1039/C9DT01921A

  41. Normand, A. T., Bonnin, Q. , Brandès, S. , Richard, P. , Fleurat-Lessard, P. , Devillers, C. H., Balan, C. , Le Gendre, P. , Kehr, G. and Erker, G.
    The Taming of Redox-Labile Phosphidotitanocene Cations
    Chem. Eur. J. 2019,25, 2803-2815. doi:10.1002/chem.201805430

  42. Perego, L. A., Wagschal, S. , Grüber, R. , Fleurat-Lessard, P. , El Kaïm, L. and Grimaud, L.
    From Benzofurans to Indoles: Palladium-Catalyzed Reductive Ring-Opening and Closure via β-Phenoxide Elimination.
    Adv. Synth. Catal. 2019, 361,151-159. doi:10.1002/adsc.201801225

  43. Testa, C.; Roger, J.; Fleurat-Lessard, P.; Hierso, J.-C.
    Palladium-Catalyzed C–H Bond Electrophilic Fluorination: Mechanistic Overview and Supporting Evidences
    Eur. J. Org. Chem. ,2019, 233-253. doi:10.1002/ejoc.201801138
    (We also made the cover !)

    44. 2018

  44. Quesneau, V.; Shan, W.; Desbois, N.; Brandès, S.; Rousselin, Y.; Vanotti, M.; Blondeau-Patissier, V.; Naitana, M.; Fleurat-Lessard, P.; Van Caemelbecke, E.; Kadish, K. M.; Gros, C. P.
    Cobalt Corroles with Bis-Ammonia or Mono-DMSO Axial Ligands. Electrochemical, Spectroscopic Characterizations and Ligand Binding Properties.
    Eur. J. Inorg. Chem., 2018, 4265-4277. doi:10.1002/ejic.201800897

  45. Pliquett, J.; Amor, S.; Ponce-Vargas, M.; Laly, L.; Racoeur, C.; Rousselin, Y.; Denat, F.; Bettaeib, A.; Fleurat-Lessard, P.; Paul, C.; Goze C.; Bodio, E.
    Design of a multifunctionalizable BODIPY platform for the facile elaboration of a large series of gold(I)-based optical theranostics
    Dalton Transactions, 2018, 47, 11203-11218. doi:10.1039/C8DT02364F

  46. Berthelot, M.; Hoffman, G.; Bousfiha, A.; Echaubard, J.; Roger, J.; Cattey, H.; Romieu, A.; Lucas, D.; Fleurat-Lessard, P.; Devillers, C. H.
    Oxidative C-N Fusion of Pyridinyl-Substituted Porphyrins
    Chem. Commun., 2018, 54, 5414-5417. doi:10.1039/C8CC01375F

  47. Steinmann, S. N.; Ferreira de Morais, R.; Götz, A. W.; Fleurat-Lessard, P.; Iannuzzi, M.; Sautet, P.; Michel, C.
    A Force Field for Water over Pt(111): Development, Assessment and Comparison
    J. Chem. Theory Comput., 2018, 14(6), 3238–3251. doi:10.1021/acs.jctc.7b01177

  48. Azarias, C.; Ponce-Vargas, M.; Navizet, I.; Fleurat-Lessard, P.; Romieu, A.; Guennic, B. L.; Richard, J.-A.; Jacquemin, D.
    Rationalisation of the Optical Signatures of Nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools.
    Phys. Chem. Chem. Phys., 2018, 20, 12120-12128. doi:10.1039/C8CP01587B

  49. Boereboom, J. M.; Fleurat-Lessard, P.; Bulo, R. E.
    Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition
    J. Chem. Theory Comput., 2018, 14, 1841-1852. doi:10.1021/acs.jctc.7b01206

  50. Li, J; Fleurat-Lessard, P.; Zaera, P; Delbecq, F.
    Switch in Relative Stability between cis and trans 2-Butene on Pt(111) as a Function of Experimental Conditions: A Density Functional Theory Study
    ACS Catalysis 2018, 8, 3067–3075. doi:10.1021/acscatal.8b00544

  51. Chotard, F.; Malacea-Kabbara, R.; Balan, C.; Bodio, E.; Picquet, M.; Richard, P.; Ponce-Vargas, M.; Fleurat-Lessard, P.; Le Gendre, P.
    Atom Transfer Radical Addition Catalyzed by Ruthenium–Arene Complexes Bearing a Hybrid Phosphine–Diene Ligand
    Organometallics 2018, 37, 812–820. doi:10.1021/acs.organomet.7b00851

    52. 2017

  52. Mboyi, C. D.; Testa, C.; Reeb, S.; Genc, S.; Cattey, H.; Fleurat-Lessard, P.; Roger, J.; Hierso, J.-C.
    Versatile Tuning of N-Directed Palladium C–H Halogenation Building Diversity in Ortho-Substituted s-Aryltetrazines
    ACS Catal. 2017, 7, 8493–8501. doi:10.1021/acscatal.7b03186

  53. Steinmann, S. N.; Fleurat-Lessard, P.; Götz, A. W.; Michel, C.; Ferreira de Morais, R.; Sautet, P.
    Molecular Mechanics Models for the Image Charge, a Comment on “Including Image Charge Effects in the Molecular Dynamics Simulations of Molecules on Metal Surfaces.”
    J. Comput. Chem. 2017, 38, 2127–2129. doi:10.1002/jcc.24861

  54. Lerayer, E.; Renaut, P.; Brandès, S.; Cattey, H.; Fleurat-Lessard, P.; Bouhadir G.; Bourissou, D.; Hierso, J.-C.
    Planar-Chiral 1,1′-Diboryl Metallocenes: Diastereoselective Synthesis from Boryl Cyclopentadienides and Spin Density Analysis of a Diborylcobaltocene
    Inorg. Chem. 2017, 56, 1966–1973. doi:10.1021/acs.inorgchem.6b02510

    2016

  55. Rampazzi, V.; Roger, J.; Amardeil, R.; Penouilh, M.-J.; Richard, P.; Fleurat-Lessard, P.; Hierso, J.-C.
    Gold(I) Complexes of Ferrocenyl Polyphosphines: Aurophilic Gold Chloride Formation and Phosphine-​Concerted Shuttling of a Dinuclear [ClAu···AuCl] Fragment
    Inorg. Chem. 2016, 55, 10907-10921. doi:10.1021/acs.inorgchem.6b01318

  56. Perego, L. A.; Fleurat-Lessard, P.; El Kaïm, L.; Ciofini, I.; Grimaud, L.
    Multiple Roles of Isocyanides in Palladium-Catalyzed Imidoylative Couplings: A Mechanistic Study
    Chem. Eur. J. 2016, 22, 15491-15500. doi:10.1002/chem.201602913

    57. 2015

  57. Gautier, S.; Steinmann, S. N.; Michel, C.: Fleurat-Lessard, P.; Sautet P.
    Molecular adsorption at Pt(111). How accurate are DFT functionals?
    Phys. Chem. Chem. Phys. 2015, 17, 28921-28930. doi:10.1039/C5CP04534G

  58. Testa, C., Roger, J., Scheib, S., Fleurat-Lessard, P. and Hierso, J.-C.
    Palladium-Catalysed C-H Bond Electrophilic Fluorination of Highly Substituted Arylpyrazoles: Experimental and DFT Mechanistic Insights
    Adv. Synth. Catal. 2015, 357, 2913-2923. doi:10.1002/adsc.201500321

  59. Martinand-Lurin, É.; Gruber, R.; Retailleau, R.; Fleurat-Lessard, P.; Dauban, P.
    Studies on the Formal [3 + 2] Cycloaddition of Aziridines with Alkenes for the Synthesis of 1-Azaspiroalkanes
    J. Org. Chem. 2015, 80, 1414-1426. doi:10.1021/jo502333j

    60. 2014

  60. Grüber, R.; Fleurat-Lessard, P.
    Performance of recent density functionals to discriminate between olefin and nitrogen binding to palladium
    Theor. Chem. Acc. 2014, 133, 1533. doi:10.1007/s00214-014-1533-2

  61. Grüber, R.; Fleurat-Lessard, P.
    Density Functional Study of Indole Formation by an Intramolecular Heck Reaction
    Organometallics 2014, 33, 1996–2003. doi:10.1021/om5001309

  62. Li, J.; Fleurat-Lessard, P.; Zaera, F. and Delbecq, F.
    Mechanistic Investigation of the cis/trans Isomerization of 2-butene on Pt(111): DFT Study of the Influence of the Hydrogen Coverage.
    J. Catal 2014, 311, 190-198. doi:10.1016/j.jcat.2013.11.025

  63. Kozlowski, D.; Pilmé, J.; Fleurat-Lessard, P.
    Using the unusual weak N•••CO bond as a solvation probe
    Mol. Sim. 2014, 40, 185-195. doi:10.1080/08927022.2013.842995

    64. 2013

  64. Bulo, R. E.; Michel, C., Fleurat-Lessard, P. and Sautet, P.
    Multi-scale Modeling of Chemistry in Water: Are we there yet?
    Journal of Chemical Theory and Computation 2013, 9 , 5567–5577. doi:10.1021/ct4005596

  65. Chéron, N.; Ramozzi, R.; El Kaim, L.; Grimaud, L.; Fleurat-Lessard, P.
    Substituent Effects in Ugi-Smiles Reactions
    J. Phys. Chem. A, 2013, 117(33), 8035-8042. doi:10.1021/jp4052227

  66. Kerber, T.; Kerber, R. N.; Rozanska, X.; Sautet, P.; Fleurat-Lessard, P.
    QMX: a Versatile Environment for Hybrid Calculations Applied to Grafting of Al2Cl3Me3 on a Silica Surface
    J. Comput. Chem., 2013, 34, 1155-1163. doi:10.1002/jcc.23225

    67. 2012

  67. Hacene, M.; Anciaux-Sedrakian, A.; Rozanska, X.; Klahr, D.; Guignon T.; Fleurat-Lessard, P.
    Accelerating VASP electronic structure calculations using graphic processing units
    J. Comput. Chem., 2012, 33, 2581-2589. doi:10.1002/jcc.23096

  68. Fleurat-Lessard, P.; Michel, C.; Bulo, R. E.
    Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations
    J. Chem. Phys., 2012, 137, 074111. doi:10.1063/1.4739743

  69. Chéron, N.; Jacquemin, D.; Fleurat-Lessard, P.
    A qualitative failure of B3LYP for textbook organic reactions
    Phys. Chem. Chem. Phys., 2012, 14, 7170-7175. doi:10.1039/C2CP40438A

  70. Ramozzi, R.; Chéron, N.; Braïda, B.; Hiberty, P. C.; Fleurat-Lessard, P.
    A Valence Bond view of isocyanides'electronic structure
    New J. Chem., 2012, 36, 1137-1140. doi:10.1039/C2NJ40050B

  71. Chéron, N.; Ramozzi, R.; El Kaim, L.; Grimaud, L.; Fleurat-Lessard, P.
    Challenging 50 years of established views on Ugi reaction: a theoretical approach
    J. Org. Chem., 2012, 77, 1351-1366. doi:10.1021/jo2021554

    72. 2011

  72. Chéron, N.; El Kaim, L.; Grimaud, L.; Fleurat-Lessard, P.
    Evidences for the Key-Role of Hydrogen Bonds in SNAr
    Chem. Eur. J., 2011, 17,14929-14934. doi: 10.1002/chem.201102463

  73. Chéron, N.; El Kaim, L.; Grimaud, L.; Fleurat-Lessard, P.
    A Density Functional Theory Study of the Nef-Isocyanide Reaction: Mechanism, Influence of Parameters and Scope
    J. Phys. Chem. A 2011, 115, 10106-10112. doi: 10.1021/jp205909d

  74. Garrec, J.; Sautet, P.; Fleurat-Lessard, P.
    Understanding the HIV-1 Protease Reactivity with DFT: What Do We Gain from Recent Functionals?
    J. Phys. Chem. B 2011, 115, 8545-8558. doi: 10.1021/jp200565w

    75. 2010

  75. Dickson, B. M.; Legoll, F.; Lelièvre, T.; Stoltz, G.; Fleurat-Lessard, P.
    Free energy calculations: An efficient adaptive biasing potential method.
    J. Phys. Chem. B 2010, 114, 5823-5830. doi:10.1021/jp100926h

  76. Garrec, J.; Cascella, M.; Rothlisberger, U.; Fleurat-Lessard, P.
    Low inhibiting power of N--CO based peptidomimetic compounds against HIV-1 protease: Insights from a QM/MM study
    J. Chem. Theory Comput. 2010, 6, 1369-1379. doi:10.1021/ct9004728

    77. 2009

  77. Geronimo, I. ; Chéron, N. ; Fleurat-Lessard, P. ; Dumont, E.
    How does microhydration impact on structure, spectroscopy and formation of disulfide radical anions? An ab initio investigation on dimethyldisulfide
    Chem. Phys. Letters 2009, 481(4-5), 173-179. doi:10.1016/j.cplett.2009.09.079

  78. Fleurat-Lessard, P. ; Volatron, F.
    Structure of hexakis-methylthiobenzene : A theoretical study
    Chem. Phys. Letters 2009, 477, 32-36. doi:10.1016/j.cplett.2009.06.054

    79. 2008

  79. Saaidi, P.-L. ; Guyonnet, M. ; Jeanneau, E. ; Fleurat-Lessard, P. ; Hasserodt J.
    Trimerization Products of Trifluoroacetone: Critical Solvent Effect on Position and Kinetics of Anomeric Equilibria
    J. Org. Chem. 2008, 73, 1209-1216. doi:10.1021/jo701669p

    80. 2007

  80. Pilmé, J. ; Berthoumieux, H. ; Robert, V. ; Fleurat-Lessard, P.
    Unusual bond formation in aspartic protease inhibitors: A theoretical study
    Chem. Eur. J. 2007, 13, 5388-5393. doi:10.1002/chem.200601250

  81. Zein, S. ; Borshch, S. A. ; Fleurat-Lessard, P. ; Casida, M. E. ; Chermette, H.
    Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by DFT methods : All the same ?
    J. Chem. Phys. 2007, 126, 014105. doi:10.1063/1.2406067

    82. 2006

  82. Joubert, J. ; Fleurat-Lessard, P. ; Delbecq, F. ; Sautet, P.
    Simulating Temperature Programmed Desorption of Water on Hydrated -Alumina from First-Principles Calculations
    J. Phys. Chem. B 2006, 114, 7392-7395. doi:10.1021/jp056633n

  83. Schinke, R. ; Grebenshchikov, S. Y. ; Ivanov, M. ; Fleurat-Lessard, P.
    Dynamical Studies of the Ozone Isotope Effect : A Status Report
    Ann. Rev. Phys. Chem. 2006, 57, 625-661. doi:10.1146/annurev.physchem.57.032905.104542

  84. Fleurat-Lessard, P. ; Volatron, F.
    Theoretical study of the distorsion from regular tetrahedral structure of M(NH2)4 complexes
    Theor. Chem. Acc. 2006, 116, 718-725. doi:10.1007/s00214-006-0118-0

    85. 2005

  85. Fleurat-Lessard, P. ; Ziegler, T.
    Tracing the Minimum Energy Path on the Free Energy Surface
    J. Chem. Phys. 2005, 123, 084101. doi:10.1063/1.1948367

  86. Yang, S. ; Hristov, I. ; Fleurat-Lessard, P. ; Ziegler, T.
    Optimizing the Structures of Minimum and Transition State on the Free Energy Surface
    J. Phys. Chem. A 2005, 109, 197-204. doi:10.1021/jp045943n

  87. Schinke, R. ; Fleurat-Lessard, P.
    The effect of zero-point energy differences on the isotope dependence of the formation of ozone : A classical trajectory study.
    J. Chem. Phys. 2005, 122,094317. doi:10.1063/1.1860011

    88. 2004

  88. Yang, S. ; Fleurat-Lessard, P. ; Hristov, I. ; Ziegler, T.
    Free Energy Profiles for the Identity SN2 Reactions Cl- + CH3Cl and NH3 + H3BNH3 : A Constraint Ab Initio Molecular Dynamics Study
    J. Phys. Chem. A 2004, 108, 9461-9468. doi:10.1021/jp046954j

  89. Schinke, R. ; Fleurat-Lessard, P.
    The transition-state region of the O(3P)+O2(3Σ+g) potential energy surface
    J. Chem. Phys. 2004, 121, 5789-5793. doi:10.1063/1.1784776

  90. Knight,  L.  K. ; Piers,  W.  E. ; Fleurat-Lessard, P. ; Parvez, M. ; McDonald, R.
    β-Diketiminato Scandium Chemistry : Synthesis, Characterization, and Thermal Behavior of Primary Amido Alkyl Derivatives
    Organometallics 2004, 23, 2087-2094. doi:10.1021/om034345c

    91. 2003

  91. Grebenshchikov,  S.  Y. ; Fleurat-Lessard, P.; Schinke,  R. ; Joyeux,  M.
    van der Waals states in ozone and their influence on the threshold spectrum of O3 (X1A1). I. Bound states
    J. Chem. Phys. 2003, 119, 6512-6523. doi:10.1063/1.1603737

  92. Fleurat-Lessard, P.; Grebenshchikov,  S.  Y. ; Schinke,  R. ; Janssen,  C. ; Krankowsky,  D. ; Mauesberger,  K.
    Isotope dependance of the O + O2 exchange reaction : Experiment and theory.
    J. Chem. Phys. 2003, 119, 4700-4712. doi:10.1063/1.1595091

  93. Kurkal, V.; Fleurat-Lessard, P.; Schinke, R.
    NO2: New adiabatic and diabatic global potential energy surfaces for the ground and first excited electronic states.
    J. Chem. Phys., 2003, 119, 1489-1501. doi:10.1063/1.1580475

  94. Schinke, R.; Fleurat-Lessard, P.; Grebenshchikov, S. Y.
    Isotope dependence of the lifetime of Ozone complexes formed in O+O2 collisions
    Phys. Chem. Chem. Phys., 2003, 5, 1966-1969. doi:10.1039/b301354e

  95. Babikov, D.; Kendrick, B. K.; Walker, R. B.; Pack, R. T.; Fleurat-Lessard, P.; Schinke, R.
    Formation of ozone : Metastable states and anomalous isotope effect
    J. Chem. Phys., 2003, 119, 2577-2589. doi:10.1063/1.1587113

  96. Babikov, D.; Kendrick, B. K.; Walker, R. B.; Pack, R. T.; Fleurat-Lessard, P.; Schinke, R.
    Metastable states of ozone calculated on an accurate potential energy surface
    J. Chem. Phys., 2003, 118, 6298-6308. doi:10.1063/1.1557936

  97. Fleurat-Lessard, P.; Grebenshchikov, S. Y.; Siebert, R.; Schinke, R.; Halberstadt, N.
    Theoretical investigation of the temperature dependance of the O+O2 exchange reaction
    J. Chem. Phys. 2003, 118, 610-621. doi:10.1063/1.1525255

    98. 2002

  98. Sivignon, G.; Fleurat-Lessard, P.; Onno, J. M.; Volatron, F.
    Does back-bonding involve bonding orbitals in boryl complexes? A theoretical DFT study
    Inorg. Chem. 2002, 41, 6656-6661. doi:10.1021/ic020066q

  99. Fleurat-Lessard, P.; Durupthy, O.; Volatron, F.
    Theoretical ab initio study of Xenon pentafluoride anion. Mechanism of Xenon pseudorotation
    Chem. Phys. Lett. 2002, 363, 505-508. doi:10.1016/S0009-2614(02)01114-4

  100. Fleurat-Lessard, P.; Rayez, J.-C.; Bergeat, A.; Loison, J.-C.
    Reaction of methylidine CH (X 2Π) with methane CH4 and H2S: Overall rate constant and absolute atomic hydrogen production.
    Chem. Phys. 2002, 279, 87-99. doi:10.1016/S0301-0104(02)00443-3

  101. Siebert, R.; Fleurat-Lessard, P.; Schinke, R.; Bittererová, M.; Farantos, S. C.
    The vibrational energies of ozone up to the dissociation threshold: Dynamics calculations on an accurate potential energy surface
    J. Chem. Phys. 2002, 116, 9749-9767. doi:10.1063/1.1473664

    102. 1997-2000

  102. Fleurat-Lessard, P.; Volatron, F.
    Structure of Triamidoaluminum Complexes: A Theoretical ab initio/IMOMM Study
    Inorg. Chem. 2000, 39, 1849-1854. doi:10.1021/ic991386l

  103. Fleurat-Lessard, P.; Pointet, K.; Milliet, A.
    Contrasting Behavior of Tetracene and Perylene in Collision-induced Dissociation: a Theoretical Interpretation
    J. Mass. Spectrom. 1999, 34, 768-773. doi:10.1002/(SICI)1096-9888(199907)34:7<768::AID-JMS833>3.0.CO;2-3

  104. Aukauloo, A.; Ottenwaelder, X.; Ruiz, R.; Poussereau, S.; Pei, Y.; Journaux, Y.; Fleurat, P.; Volatron, F.; Cervera, B.; Muñoz, M. C.
    A Square-Planar Dinickel(II) Complex with a Noninnocent Dinucleating Oxamate Ligand: Evidence for a Ligand Radical Species
    Eur. J. Inorg. Chem. 1999, 1067-1071. doi:10.1002/(SICI)1099-0682(199907)1999:7<1067::AID-EJIC1067>3.0.CO;2-7

  105. Fleurat-Lessard, P.; Pointet, K.; Renou-Gonnord, M.-F.
    Quantitative Determination of PAHs in Diesel Engine Exhausts by GC-MS
    J. Chem. Ed. 1999, 76, 962-965. doi:10.1021/ed076p96

  106. Fleurat-Lessard, P.; Volatron, F.
    Structural consequences of π-Donation by NR2 Groups: Ab initio Study of Tetrakis(dimethylamino)ethylene (TDAE) and Its Unsubstituted Analog
    J. Phys. Chem. A 1998, 102, 10151-10158. doi:10.1021/jp982802a

  107. Pointet, K.; Milliet, A.; Renou-Gonnord, M.-F.; Fleurat-Lessard, P.
    Mass spectrometric differentiation of isomeric polycyclic aromatic hydrocarbons by chemical ionization with diethylether, tetrahydrofuran and dimethylcarbonate
    Eur. Mass. Spectrom. 1997, 3, 281-290. doi:10.1255/ejms.24

Book chapters
  1. Devillers, C.; Fleurat-Lessard, P.; Lucas, D. “Porphine”, the Fully Unsubstituted Porphyrin
    in Handbook of Porphyrin Science 2016, Vol. 37, Chap. 185: 75-231.
    Eds. Kadish, K. M.; Smith, K. M.; Guilard, R.; Publisher: Worlds Scientific. doi:10.1142/9789813149571_0002

  2. Hutchinson, M.; Fleurat-Lessard, P.; Anciaux-Sedrakian, A.; Stosic, D.; Bédorf J.; Tariq, S. Plane-Wave Density Functional Theory
    in Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics , 2016,Chap. 7 135-172.
    Eds. Walker, R. C.; Goetz, A.; Publisher: Wiley, Link to Table of contents

  3. Jiang, T.; Boereboom, J. M.; Michel, C.; Fleurat-Lessard, P.; Bulo R. E.
    Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptative QM/MM
    in Quantum Modeling of Complex Molecular Systems, Challenges and Advances in Computational Chemistry and Physics 2015, 21, 51-91.
    Eds. Rivail, J.-L.; Ruiz-Lopez, M.; Assfeld, X.; Publisher: Springer, Link to Table of contents

General public articles (in French)
  1. Le Maréchal, J.-F.; Albéla, B.; Fleurat-Lessard, P. Quantité d'électricité et coulométrie: Histoire et Pédagogie
    B.U.P. 2015, 972, 403 - 419 Link to abstract

  2. Chéron, N.; Le Maréchal, J.-F.; Fleurat-Lessard, P. La recherche de mécanismes en chimie théorique
    Actualité Chimique 2013, 375-376, 91-97. Link to abstract

  3. Aronica, C. ; Fleurat-Lessard, P. ; Breteau, S. ; Vigier, S. Étude d'un système redox de référence pour les mesure électrochimiques : le ferrocène
    B.U.P. 2007, 101, 23-31. Direct link to free PDF

Last update: 07/2024 by PFL.