| The silica–water interface: how the silanols determine the surface acidity and modulate the water properties M Sulpizi, MP Gaigeot, M Sprik Journal of chemical theory and computation 8 (3), 1037-1047, 2012 | 481 | 2012 |
| Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil MP Gaigeot, M Sprik The Journal of Physical Chemistry B 107 (38), 10344-10358, 2003 | 305 | 2003 |
| Density functional theory across chemistry, physics and biology T Van Mourik, M Bühl, MP Gaigeot Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2014 | 280 | 2014 |
| Oxide/water interfaces: how the surface chemistry modifies interfacial water properties MP Gaigeot, M Sprik, M Sulpizi Journal of Physics: Condensed Matter 24 (12), 124106, 2012 | 213 | 2012 |
| Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase MP Gaigeot Physical Chemistry Chemical Physics 12 (14), 3336-3359, 2010 | 185 | 2010 |
| Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations MP Gaigeot, R Vuilleumier, M Sprik, D Borgis Journal of chemical theory and computation 1 (5), 772-789, 2005 | 181 | 2005 |
| Vibrational sum frequency generation spectroscopy of the water liquid–vapor interface from density functional theory-based molecular dynamics simulations M Sulpizi, M Salanne, M Sprik, MP Gaigeot The journal of physical chemistry letters 4 (1), 83-87, 2013 | 180 | 2013 |
| Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides MP Gaigeot, M Martinez, R Vuilleumier Molecular Physics 105 (19-22), 2857-2878, 2007 | 165 | 2007 |
| Quantum Effects in the Threshold Photoionization and Energetics of the Benzene−H2O and Benzene−D2O Complexes: Experiment and Simulation A Courty, M Mons, I Dimicoli, F Piuzzi, MP Gaigeot, V Brenner, P de Pujo, ... The Journal of Physical Chemistry A 102 (33), 6590-6600, 1998 | 155 | 1998 |
| Molecular hydrophobicity at a macroscopically hydrophilic surface JD Cyran, MA Donovan, D Vollmer, F Siro Brigiano, S Pezzotti, ... Proceedings of the national academy of sciences 116 (5), 1520-1525, 2019 | 146 | 2019 |
| Water orientation and hydrogen-bond structure at the fluorite/water interface R Khatib, EHG Backus, M Bonn, MJ Perez-Haro, MP Gaigeot, M Sulpizi Scientific reports 6 (1), 24287, 2016 | 140 | 2016 |
| Extracting effective normal modes from equilibrium dynamics at finite temperature M Martinez, MP Gaigeot, D Borgis, R Vuilleumier The Journal of chemical physics 125 (14), 2006 | 134 | 2006 |
| 2D H-bond network as the topmost skin to the air–water interface S Pezzotti, DR Galimberti, MP Gaigeot The journal of physical chemistry letters 8 (13), 3133-3141, 2017 | 133 | 2017 |
| Bimodal acidity at the amorphous silica/water interface M Pfeiffer-Laplaud, D Costa, F Tielens, MP Gaigeot, M Sulpizi The Journal of Physical Chemistry C 119 (49), 27354-27362, 2015 | 125 | 2015 |
| Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear χ (2)(ω) SFG signals at charged interfaces, including χ (3)(ω) contributions S Pezzotti, DR Galimberti, YR Shen, MP Gaigeot Physical Chemistry Chemical Physics 20 (7), 5190-5199, 2018 | 120 | 2018 |
| The amorphous silica–liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder Á Cimas, F Tielens, M Sulpizi, MP Gaigeot, D Costa Journal of Physics: Condensed Matter 26 (24), 244106, 2014 | 110 | 2014 |
| Resonant infrared multiphoton dissociation spectroscopy of gas-phase protonated peptides. Experiments and Car–Parrinello dynamics at 300 K G Gregoire, MP Gaigeot, DC Marinica, J Lemaire, JP Schermann, ... Physical Chemistry Chemical Physics 9 (24), 3082-3097, 2007 | 105 | 2007 |
| Density-functional theory-based molecular simulation study of liquid methanol JW Handgraaf, EJ Meijer, MP Gaigeot The Journal of chemical physics 121 (20), 10111-10119, 2004 | 97 | 2004 |
| Differentiation of the fucoidan sulfated L-fucose isomers constituents by CE-ESIMS and molecular modeling B Tissot, JY Salpin, M Martinez, MP Gaigeot, R Daniel Carbohydrate Research 341 (5), 598-609, 2006 | 96 | 2006 |
| Ab initio molecular dynamics study of the AlOOH boehmite/water interface: role of steps in interfacial grotthus proton transfers A Motta, MP Gaigeot, D Costa The Journal of Physical Chemistry C 116 (23), 12514-12524, 2012 | 95 | 2012 |
Rodolphe VuilleumierSorbonne Université and Ecole normale supérieure, ParisVerified email at ens.fr
