| Molecular adsorption at Pt (111). How accurate are DFT functionals? S Gautier, SN Steinmann, C Michel, P Fleurat-Lessard, P Sautet Physical Chemistry Chemical Physics 17 (43), 28921-28930, 2015 | 258 | 2015 |
| Accelerating VASP electronic structure calculations using graphic processing units M Hacene, A Anciaux‐Sedrakian, X Rozanska, D Klahr, T Guignon, ... Journal of computational chemistry 33 (32), 2581-2589, 2012 | 197 | 2012 |
| The vibrational energies of ozone up to the dissociation threshold: Dynamics calculations on an accurate potential energy surface R Siebert, P Fleurat-Lessard, R Schinke, M Bittererová, SC Farantos The Journal of chemical physics 116 (22), 9749-9767, 2002 | 185 | 2002 |
| Challenging 50 years of established views on Ugi reaction: a theoretical approach N Chéron, R Ramozzi, LE Kaïm, L Grimaud, P Fleurat-Lessard The Journal of organic chemistry 77 (3), 1361-1366, 2012 | 178 | 2012 |
| Dynamical studies of the ozone isotope effect: A status report R Schinke, SY Grebenshchikov, MV Ivanov, P Fleurat-Lessard Annu. Rev. Phys. Chem. 57 (1), 625-661, 2006 | 156 | 2006 |
| Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: All the same? S Zein, SA Borshch, P Fleurat-Lessard, ME Casida, H Chermette The Journal of chemical physics 126 (1), 2007 | 124 | 2007 |
| β-Diketiminato scandium chemistry: synthesis, characterization, and thermal behavior of primary amido alkyl derivatives LK Knight, WE Piers, P Fleurat-Lessard, M Parvez, R McDonald Organometallics 23 (9), 2087-2094, 2004 | 117 | 2004 |
| A valence bond view of isocyanides' electronic structure R Ramozzi, N Chéron, B Braïda, PC Hiberty, P Fleurat-Lessard New Journal of Chemistry 36 (5), 1137-1140, 2012 | 90 | 2012 |
| A qualitative failure of B3LYP for textbook organic reactions N Chéron, D Jacquemin, P Fleurat-Lessard Physical Chemistry Chemical Physics 14 (19), 7170-7175, 2012 | 83 | 2012 |
| Isotope dependence of the exchange reaction: Experiment and theory P Fleurat-Lessard, SY Grebenshchikov, R Schinke, C Janssen, ... The Journal of chemical physics 119 (9), 4700-4712, 2003 | 81 | 2003 |
| Multiscale modeling of chemistry in water: Are we there yet? RE Bulo, C Michel, P Fleurat-Lessard, P Sautet Journal of chemical theory and computation 9 (12), 5567-5577, 2013 | 80 | 2013 |
| Free energy calculations: An efficient adaptive biasing potential method BM Dickson, F Legoll, T Lelievre, G Stoltz, P Fleurat-Lessard The Journal of Physical Chemistry B 114 (17), 5823-5830, 2010 | 79 | 2010 |
| Theoretical investigation of the temperature dependence of the exchange reaction P Fleurat-Lessard, SY Grebenshchikov, R Siebert, R Schinke, ... The Journal of chemical physics 118 (2), 610-621, 2003 | 79 | 2003 |
| NO2: Global potential energy surfaces of the ground (1 2A1) and the first excited (1 2B2) electronic states V Kurkal, P Fleurat-Lessard, R Schinke The Journal of chemical physics 119 (3), 1489-1501, 2003 | 76 | 2003 |
| Tracing the minimum-energy path on the free-energy surface P Fleurat-Lessard, T Ziegler The Journal of chemical physics 123 (8), 2005 | 67 | 2005 |
| The effect of zero-point energy differences on the isotope dependence of the formation of ozone: A classical trajectory study R Schinke, P Fleurat-Lessard The Journal of chemical physics 122 (9), 2005 | 66 | 2005 |
| van der Waals states in ozone and their influence on the threshold spectrum of I. Bound states SY Grebenshchikov, R Schinke, P Fleurat-Lessard, M Joyeux The Journal of chemical physics 119 (13), 6512-6523, 2003 | 56 | 2003 |
| Explicit solvation matters: Performance of QM/MM solvation models in nucleophilic addition JM Boereboom, P Fleurat-Lessard, RE Bulo Journal of chemical theory and computation 14 (4), 1841-1852, 2018 | 51 | 2018 |
| Evidences for the key role of hydrogen bonds in nucleophilic aromatic substitution reactions N Chéron, L El Kaïm, L Grimaud, P Fleurat‐Lessard Chemistry–A European Journal 17 (52), 14929-14934, 2011 | 51 | 2011 |
| Free Energy Profiles for the Identity SN2 Reactions Cl- + CH3Cl and NH3 + H3BNH3: A Constraint Ab Initio Molecular Dynamics Study SY Yang, P Fleurat-Lessard, I Hristov, T Ziegler The Journal of Physical Chemistry A 108 (43), 9461-9468, 2004 | 51 | 2004 |
