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
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
2024
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
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
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
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
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
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
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
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
2023
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
2020
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
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.
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
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
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
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
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
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
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
2019
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
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
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
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
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
!)
2018
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
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
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
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
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
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
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
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
2017
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
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
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
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
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
2015
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
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
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
2014
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
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
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
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
2013
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
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
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
2012
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
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
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
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
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
2011
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
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
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
2010
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
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
2009
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
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
2008
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
2007
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
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
2006
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
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
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
2005
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
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
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
2004
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
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
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
2003
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
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
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
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
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
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
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
2002
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
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
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
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
1997-2000
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
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
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
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
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
Devillers, C.; Fleurat-Lessard, P.; Lucas, D.
“Porphine”, the Fully Unsubstituted Porphyrin
in Handbook of Porphyrin Science2016, Vol. 37, Chap. 185: 75-231.
Eds. Kadish, K. M.; Smith, K. M.; Guilard, R.; Publisher: Worlds Scientific.
doi:10.1142/9789813149571_0002
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
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
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
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
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.
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