List of publications

Specialized publications


  1. 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, Accepted Manuscript doi:10.1039/C8CC01375F

  2. 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, ASAP doi:10.1021/acs.jctc.7b01177

  3. Azarias, C.; Vargas, M. P.; 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, Advance Article doi:10.1039/C8CP01587B

  4. 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

  5. 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

  6. 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

  7. 2017

  8. 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

  9. 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

  10. 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


  11. 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

  12. 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

  13. 2015

  14. 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

  15. 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

  16. 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

  17. 2014

  18. 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

  19. 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

  20. 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

  21. 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

  22. 2013

  23. 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

  24. 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

  25. 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

  26. 2012

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 2011

  33. 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

  34. 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

  35. 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

  36. 2010

  37. 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

  38. 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

  39. 2009

  40. 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

  41. 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

  42. 2008

  43. 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

  44. 2007

  45. 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

  46. 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

  47. 2006

  48. 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

  49. Schinke, R. ; Grebenschikov, 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

  50. 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

  51. 2005

  52. 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

  53. 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

  54. 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

  55. 2004

  56. 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

  57. 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

  58. 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

  59. 2003

  60. Grebenschikov,  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

  61. Fleurat-Lessard, P.; Grebenschikov,  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

  62. 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

  63. Schinke, R.; Fleurat-Lessard, P.; Grebenschikov, 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

  64. 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

  65. 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

  66. Fleurat-Lessard, P.; Grebenschikov, 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

  67. 2002

  68. 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

  69. 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

  70. 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

  71. 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

  72. 1997-2000

  73. 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

  74. 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

  75. 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

  76. 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

  77. 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

  78. 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: 04/2017 by PFL.