| Computer simulation of Cl− hydration in anion–water clusters SV Shevkunov, SI Lukyanov, JM Leyssale, C Millot Chemical physics 310 (1-3), 97-107, 2005 | 96 | 2005 |
| Structural features of pyrocarbon atomistic models constructed from transmission electron microscopy images JM Leyssale, JP Da Costa, C Germain, P Weisbecker, GL Vignoles Carbon 50 (12), 4388-4400, 2012 | 94 | 2012 |
| Nanoscale structure and texture of highly anisotropic pyrocarbons revisited with transmission electron microscopy, image processing, neutron diffraction and atomistic modeling B Farbos, P Weisbecker, HE Fischer, JP Da Costa, M Lalanne, G Chollon, ... Carbon 80, 472-489, 2014 | 72 | 2014 |
| Structure of an amorphous boron carbide film: An experimental and computational approach C Pallier, JM Leyssale, LA Truflandier, AT Bui, P Weisbecker, C Gervais, ... Chemistry of Materials 25 (13), 2618-2629, 2013 | 63 | 2013 |
| Formation of multiwall fullerenes from nanodiamonds studied by atomistic simulations JH Los, N Pineau, G Chevrot, G Vignoles, JM Leyssale Physical Review B—Condensed Matter and Materials Physics 80 (15), 155420, 2009 | 59 | 2009 |
| A large-scale molecular dynamics study of the divacancy defect in graphene JM Leyssale, GL Vignoles The Journal of Physical Chemistry C 118 (15), 8200-8216, 2014 | 53 | 2014 |
| From cellulose to kerogen: molecular simulation of a geological process L Atmani, C Bichara, RJM Pellenq, H Van Damme, ACT Van Duin, Z Raza, ... Chemical science 8 (12), 8325-8335, 2017 | 50 | 2017 |
| An image-guided atomistic reconstruction of pyrolytic carbons JM Leyssale, JP Da Costa, C Germain, P Weisbecker, GL Vignoles Applied Physics Letters 95 (23), 2009 | 49 | 2009 |
| Sorption thermodynamics of CO2, CH4, and their mixtures in the ITQ-1 zeolite as revealed by molecular simulations JM Leyssale, GK Papadopoulos, DN Theodorou The Journal of Physical Chemistry B 110 (45), 22742-22753, 2006 | 45 | 2006 |
| Poroelasticity of methane-loaded mature and immature kerogen from molecular simulations A Obliger, PL Valdenaire, N Capit, FJ Ulm, RJM Pellenq, JM Leyssale Langmuir 34 (45), 13766-13780, 2018 | 44 | 2018 |
| Atomistic simulation of the homogeneous nucleation and of the growth of N2 crystallites JM Leyssale, J Delhommelle, C Millot The Journal of chemical physics 122 (10), 2005 | 44 | 2005 |
| Microstructure of pyrocarbons from pair distribution function analysis using neutron diffraction P Weisbecker, JM Leyssale, HE Fischer, V Honkimäki, M Lalanne, ... Carbon 50 (4), 1563-1573, 2012 | 43 | 2012 |
| Molecular dynamics evidences of the full graphitization of a nanodiamond annealed at 1500 K JM Leyssale, GL Vignoles Chemical Physics Letters 454 (4-6), 299-304, 2008 | 43 | 2008 |
| Methane diffusion in a flexible kerogen matrix A Obliger, PL Valdenaire, FJ Ulm, RJM Pellenq, JM Leyssale The Journal of Physical Chemistry B 123 (26), 5635-5640, 2019 | 39 | 2019 |
| On the prediction of graphene’s elastic properties with reactive empirical bond order potentials A Gamboa, GL Vignoles, JM Leyssale Carbon 89, 176-187, 2015 | 38 | 2015 |
| A time-dependent atomistic reconstruction of severe irradiation damage and associated property changes in nuclear graphite B Farbos, H Freeman, T Hardcastle, JP Da Costa, R Brydson, AJ Scott, ... Carbon 120, 111-120, 2017 | 35 | 2017 |
| Reorganization and growth of metastable α-N2 critical nuclei into stable β-N2 crystals JM Leyssale, J Delhommelle, C Millot Journal of the American Chemical Society 126 (39), 12286-12287, 2004 | 34 | 2004 |
| Molecular simulation of the homogeneous crystal nucleation of carbon dioxide JM Leyssale, J Delhommelle, C Millot The Journal of chemical physics 122 (18), 2005 | 33 | 2005 |
| A molecular dynamics study of homogeneous crystal nucleation in liquid nitrogen JM Leyssale, J Delhommelle, C Millot Chemical physics letters 375 (5-6), 612-618, 2003 | 33 | 2003 |
| Nanoscale elasticity of highly anisotropic pyrocarbons B Farbos, JP Da Costa, GL Vignoles, JM Leyssale Carbon 94, 285-294, 2015 | 30 | 2015 |