| The effect of local defects on water adsorption in silicalite-1 zeolite: A joint experimental and molecular simulation study M Trzpit, M Soulard, J Patarin, N Desbiens, F Cailliez, A Boutin, ... Langmuir 23 (20), 10131-10139, 2007 | 222 | 2007 |
| Thermodynamics of water intrusion in nanoporous hydrophobic solids F Cailliez, M Trzpit, M Soulard, I Demachy, A Boutin, J Patarin, AH Fuchs Physical Chemistry Chemical Physics 10 (32), 4817-4826, 2008 | 126 | 2008 |
| Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation F Cailliez, P Pernot The Journal of chemical physics 134 (5), 2011 | 112 | 2011 |
| Cadherin mechanics and complexation: the importance of calcium binding F Cailliez, R Lavery Biophysical journal 89 (6), 3895-3903, 2005 | 108 | 2005 |
| Water nanodroplets confined in zeolite pores FX Coudert, F Cailliez, R Vuilleumier, AH Fuchs, A Boutin Faraday discussions 141, 377-398, 2009 | 88 | 2009 |
| Secondary structure assignment that accurately reflects physical and evolutionary characteristics MV Cubellis, F Cailliez, SC Lovell BMC bioinformatics 6 (4), 1-9, 2005 | 79 | 2005 |
| Does water condense in hydrophobic cavities? A molecular simulation study of hydration in heterogeneous nanopores F Cailliez, G Stirnemann, A Boutin, I Demachy, AH Fuchs The Journal of Physical Chemistry C 112 (28), 10435-10445, 2008 | 78 | 2008 |
| A critical review of statistical calibration/prediction models handling data inconsistency and model inadequacy P Pernot, F Cailliez AIChE Journal 63 (10), 4642-4665, 2017 | 73 | 2017 |
| Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6–4) Photolyase F Cailliez, P Müller, T Firmino, P Pernot, A de la Lande Journal of the American Chemical Society 138 (6), 1904-1915, 2016 | 73 | 2016 |
| Simulating electron dynamics in polarizable environments X Wu, JM Teuler, F Cailliez, C Clavaguéra, DR Salahub, A de la Lande Journal of chemical theory and computation 13 (9), 3985-4002, 2017 | 58 | 2017 |
| ATP binding and aspartate protonation enhance photoinduced electron transfer in plant cryptochrome F Cailliez, P Müller, M Gallois, A de la Lande Journal of the American Chemical Society 136 (37), 12974-12986, 2014 | 56 | 2014 |
| Probing protein mechanics: residue-level properties and their use in defining domains I Navizet, F Cailliez, R Lavery Biophysical journal 87 (3), 1426-1435, 2004 | 50 | 2004 |
| Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review A de la Lande, A Alvarez-Ibarra, K Hasnaoui, F Cailliez, X Wu, T Mineva, ... Molecules 24 (9), 1653, 2019 | 49 | 2019 |
| Dynamics and stability of E-cadherin dimers F Cailliez, R Lavery Biophysical journal 91 (11), 3964-3971, 2006 | 44 | 2006 |
| Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost‐efficient kriging metamodels F Cailliez, A Bourasseau, P Pernot Journal of computational chemistry 35 (2), 130-149, 2014 | 39 | 2014 |
| Thermodynamic study of water confinement in hydrophobic zeolites by Monte Carlo simulations F Cailliez, A Boutin, I Demachy, AH Fuchs Molecular Simulation 35 (1-2), 24-30, 2009 | 37 | 2009 |
| Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations C Narth, N Gillet, F Cailliez, B Levy, A de la Lande Accounts of chemical research 48 (4), 1090-1097, 2015 | 31 | 2015 |
| QM/MM Calculations with deMon2k DR Salahub, SY Noskov, B Lev, R Zhang, V Ngo, A Goursot, P Calaminici, ... Molecules 20 (3), 4780-4812, 2015 | 30 | 2015 |
| Quantum effects in ultrafast electron transfers within cryptochromes T Firmino, E Mangaud, F Cailliez, A Devolder, D Mendive-Tapia, F Gatti, ... Physical Chemistry Chemical Physics 18 (31), 21442-21457, 2016 | 28 | 2016 |
| Comment on" Uncertainties in scaling factors for ab initio vibrational zero-point energies"[J. Chem. Phys. 130, 114102 (2009)] and" Calibration sets and the accuracy of … P Pernot, F Cailliez The Journal of chemical physics 134 (16), 167101; author reply 167102, 2011 | 14 | 2011 |
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