All Stories

  1. Force Field for Water over Pt(111): Development, Assessment, and Comparison

    Article • Journal of Chemical Theory and Computation, April 2018, American Chemical Society (ACS)

    Paul Fleurat-Lessard, Stephan Steinmann

  2. Switch in Relative Stability between cis and trans 2-Butene on Pt(111) as a Function of Experimental Conditions: A Density Functional Theory Study

    Article • ACS Catalysis, March 2018, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  3. Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition

    Article • Journal of Chemical Theory and Computation, February 2018, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  4. Atom Transfer Radical Addition Catalyzed by Ruthenium–Arene Complexes Bearing a Hybrid Phosphine–Diene Ligand

    Article • Organometallics, January 2018, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  5. Oxidative C–N fusion of pyridinyl-substituted porphyrins

    Article • Chemical Communications, January 2018, Royal Society of Chemistry

    Paul Fleurat-Lessard

  6. Rationalisation of the optical signatures of nor-dihydroxanthene-hemicyanine fused near-infrared fluorophores by first-principle tools

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Paul Fleurat-Lessard

  7. Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”

    Article • Journal of Computational Chemistry, July 2017, Wiley

    Paul Fleurat-Lessard, Stephan Steinmann

  8. Planar-Chiral 1,1′-Diboryl Metallocenes: Diastereoselective Synthesis from Boryl Cyclopentadienides and Spin Density Analysis of a Diborylcobaltocene

    Article • Inorganic Chemistry, January 2017, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  9. Gold(I) Complexes of Ferrocenyl Polyphosphines: Aurophilic Gold Chloride Formation and Phosphine-Concerted Shuttling of a Dinuclear [ClAu···AuCl] Fragment

    Article • Inorganic Chemistry, October 2016, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  10. Multiple Roles of Isocyanides in Palladium-Catalyzed Imidoylative Couplings: A Mechanistic Study

    Article • Chemistry - A European Journal, September 2016, Wiley

    Paul Fleurat-Lessard

  11. Palladium-Catalysed CH Bond Electrophilic Fluorination of Highly Substituted Arylpyrazoles: Experimental and DFT Mechanistic Insights

    Article • Advanced Synthesis & Catalysis, September 2015, Wiley

    Paul Fleurat-Lessard

  12. Studies on the Formal [3 + 2] Cycloaddition of Aziridines with Alkenes for the Synthesis of 1-Azaspiroalkanes

    Article • The Journal of Organic Chemistry, January 2015, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  13. Molecular adsorption at Pt(111). How accurate are DFT functionals?

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Paul Fleurat-Lessard, Stephan Steinmann

  14. Performance of recent density functionals to discriminate between olefin and nitrogen binding to palladium

    Article • Theoretical Chemistry Accounts, July 2014, Springer Science + Business Media

    Paul Fleurat-Lessard

  15. Density Functional Study of Indole Formation by an Intramolecular Heck Reaction

    Article • Organometallics, April 2014, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  16. Mechanistic investigation of the cis/trans isomerization of 2-butene on Pt(111): DFT study of the influence of the hydrogen coverage

    Article • Journal of Catalysis, March 2014, Elsevier

    Professor Francisco Zaera, Paul Fleurat-Lessard

  17. Using the unusual weak N…CO bond as a solvation probe

    Article • Molecular Simulation, December 2013, Taylor & Francis

    Paul Fleurat-Lessard

  18. Multiscale Modeling of Chemistry in Water: Are We There Yet?

    Article • Journal of Chemical Theory and Computation, November 2013, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  19. Substituent Effects in Ugi–Smiles Reactions

    Article • The Journal of Physical Chemistry A, August 2013, American Chemical Society (ACS)

    Professor Laurent El Kaim, Paul Fleurat-Lessard

  20. QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3on a silica surface

    Article • Journal of Computational Chemistry, January 2013, Wiley

    Paul Fleurat-Lessard

  21. Accelerating VASP electronic structure calculations using graphic processing units

    Article • Journal of Computational Chemistry, August 2012, Wiley

    Paul Fleurat-Lessard

  22. Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations

    Article • The Journal of Chemical Physics, August 2012, American Institute of Physics

    Paul Fleurat-Lessard

  23. Challenging 50 Years of Established Views on Ugi Reaction: A Theoretical Approach

    Article • The Journal of Organic Chemistry, February 2012, American Chemical Society (ACS)

    Professor Laurent El Kaim, Paul Fleurat-Lessard

  24. A qualitative failure of B3LYP for organic reactions

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Paul Fleurat-Lessard

  25. A valence bond view of isocyanides' electronic structure

    Article • New Journal of Chemistry, January 2012, Royal Society of Chemistry

    Paul Fleurat-Lessard

  26. Evidences for the Key Role of Hydrogen Bonds in Nucleophilic Aromatic Substitution Reactions

    Article • Chemistry - A European Journal, November 2011, Wiley

    Professor Laurent El Kaim, Paul Fleurat-Lessard

  27. A Density Functional Theory Study of the Nef-Isocyanide Reaction: Mechanism, Influence of Parameters and Scope

    Article • The Journal of Physical Chemistry A, September 2011, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  28. Understanding the HIV-1 Protease Reactivity with DFT: What Do We Gain from Recent Functionals?

    Article • The Journal of Physical Chemistry, July 2011, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  29. Free Energy Calculations: An Efficient Adaptive Biasing Potential Method

    Article • The Journal of Physical Chemistry, May 2010, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  30. Low Inhibiting Power of N···CO Based Peptidomimetic Compounds against HIV-1 Protease: Insights from a QM/MM Study

    Article • Journal of Chemical Theory and Computation, April 2010, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  31. How does microhydration impact on structure, spectroscopy and formation of disulfide radical anions? An ab initio investigation on dimethyldisulfide

    Article • Chemical Physics Letters, October 2009, Elsevier

    Paul Fleurat-Lessard

  32. Structure of hexakis-methylthiobenzene: A theoretical study

    Article • Chemical Physics Letters, July 2009, Elsevier

    Paul Fleurat-Lessard

  33. Trimerization Products of Trifluoroacetone:  Critical Solvent Effect on Position and Kinetics of Anomeric Equilibria

    Article • The Journal of Organic Chemistry, February 2008, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  34. Unusual Bond Formation in Aspartic Protease Inhibitors: A Theoretical Study

    Article • Chemistry - A European Journal, June 2007, Wiley

    Paul Fleurat-Lessard

  35. Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: All the same?

    Article • The Journal of Chemical Physics, January 2007, American Institute of Physics

    Paul Fleurat-Lessard

  36. DYNAMICAL STUDIES OF THE OZONE ISOTOPE EFFECT: A Status Report

    Article • Annual Review of Physical Chemistry, May 2006, Annual Reviews

    Paul Fleurat-Lessard

  37. Simulating Temperature Programmed Desorption of Water on Hydrated γ-Alumina from First-Principles Calculations

    Article • The Journal of Physical Chemistry, April 2006, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  38. Theoretical Study of the Distortion from Regular Tetrahedral Structure of M(NH2)4 Complexes

    Article • Theoretical Chemistry Accounts, March 2006, Springer Science + Business Media

    Paul Fleurat-Lessard

  39. Tracing the minimum-energy path on the free-energy surface

    Article • The Journal of Chemical Physics, August 2005, American Institute of Physics

    Paul Fleurat-Lessard

  40. The effect of zero-point energy differences on the isotope dependence of the formation of ozone: A classical trajectory study

    Article • The Journal of Chemical Physics, March 2005, American Institute of Physics

    Paul Fleurat-Lessard

  41. Optimizing the Structures of Minimum and Transition State on the Free Energy Surface

    Article • The Journal of Physical Chemistry A, January 2005, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  42. Free Energy Profiles for the Identity SN2 Reactions Cl-+ CH3Cl and NH3+ H3BNH3:  A ConstraintAb InitioMolecular Dynamics Study

    Article • The Journal of Physical Chemistry A, October 2004, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  43. The transition-state region of the O(3P)+O2(3Σg−) potential energy surface

    Article • The Journal of Chemical Physics, September 2004, American Institute of Physics

    Paul Fleurat-Lessard

  44. β-Diketiminato Scandium Chemistry:  Synthesis, Characterization, and Thermal Behavior of Primary Amido Alkyl Derivatives

    Article • Organometallics, April 2004, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  45. van der Waals states in ozone and their influence on the threshold spectrum of O3(X 1A1). I. Bound states

    Article • The Journal of Chemical Physics, October 2003, American Institute of Physics

    Paul Fleurat-Lessard

  46. Isotope dependence of the O+O2 exchange reaction: Experiment and theory

    Article • The Journal of Chemical Physics, September 2003, American Institute of Physics

    Paul Fleurat-Lessard

  47. Formation of ozone: Metastable states and anomalous isotope effect

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Paul Fleurat-Lessard

  48. NO2: Global potential energy surfaces of the ground (1 2A1) and the first excited (1 2B2) electronic states

    Article • The Journal of Chemical Physics, July 2003, American Institute of Physics

    Paul Fleurat-Lessard

  49. Metastable states of ozone calculated on an accurate potential energy surface

    Article • The Journal of Chemical Physics, April 2003, American Institute of Physics

    Paul Fleurat-Lessard

  50. Theoretical investigation of the temperature dependence of the O+O2 exchange reaction

    Article • The Journal of Chemical Physics, January 2003, American Institute of Physics

    Paul Fleurat-Lessard

  51. Isotope dependence of the lifetime of ozone complexes formed in O + O2collisions

    Article • Physical Chemistry Chemical Physics, January 2003, Royal Society of Chemistry

    Paul Fleurat-Lessard

  52. Does Back-Bonding Involve Bonding Orbitals in Boryl Complexes? A Theoretical DFT Study

    Article • Inorganic Chemistry, December 2002, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  53. The vibrational energies of ozone up to the dissociation threshold: Dynamics calculations on an accurate potential energy surface

    Article • The Journal of Chemical Physics, June 2002, American Institute of Physics

    Paul Fleurat-Lessard

  54. Structure of Triamidoaluminum Complexes:  A Theoretical ab Initio/IMOMM Study

    Article • Inorganic Chemistry, May 2000, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  55. A Square-Planar Dinickel(II) Complex with a Noninnocent Dinucleating Oxamate Ligand: Evidence for a Ligand Radical Species

    Article • European Journal of Inorganic Chemistry, July 1999, Wiley

    Paul Fleurat-Lessard

  56. Contrasting behavior of tetracene and perylene in collision-induced dissociation: a theoretical interpretation

    Article • Journal of Mass Spectrometry, July 1999, Wiley

    Paul Fleurat-Lessard

  57. Quantitative Determination of PAHs in Diesel Engine Exhausts by GC-MS

    Article • Journal of Chemical Education, July 1999, American Chemical Society (ACS)

    Paul Fleurat-Lessard

  58. Mass spectrometric differentiation of isomeric polycyclic aromatic hydrocarbons by chemical ionization with diethylether, tetrahydrofuran and dimethylcarbonate

    Article • European Journal of Mass Spectrometry, January 1997, SAGE Publications

    Paul Fleurat-Lessard