| 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 | 236 | 2003 |
| 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 | 197 | 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 | 144 | 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 | 142 | 2005 |
| 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 | 138 | 1998 |
| 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 | 114 | 2007 |
| 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, 2012 | 106 | 2012 |
| 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 | 104 | 2012 |
| 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), 144106, 2006 | 93 | 2006 |
| 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 | 92 | 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 | 76 | 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 | 75 | 2006 |
| Geometrical and Vibrational Properties of Nucleic Acid Constituents Interacting with Explicit Water Molecules as Analyzed by Density Functional Theory Calculations. 1. Uracil + nwH2O … MP Gaigeot, M Ghomi The Journal of Physical Chemistry B 105 (21), 5007-5017, 2001 | 73 | 2001 |
| Analysis of the structural and vibrational properties of RNA building blocks by means of neutron inelastic scattering and density functional theory calculations MP Gaigeot, N Leulliot, M Ghomi, H Jobic, C Coulombeau, O Bouloussa Chemical Physics 261 (1-2), 217-237, 2000 | 72 | 2000 |
| Ab initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experiments DC Marinica, G Gregoire, C Desfrancois, JP Schermann, D Borgis, ... The Journal of Physical Chemistry A 110 (28), 8802-8810, 2006 | 71 | 2006 |
| Ab initio molecular dynamics study of uracil in aqueous solution MP Gaigeot, M Sprik The Journal of Physical Chemistry B 108 (22), 7458-7467, 2004 | 71 | 2004 |
| Vibrational spectra of small protonated peptides from finite temperature MD simulations and IRMPD spectroscopy A Cimas, TD Vaden, T De Boer, LC Snoek, MP Gaigeot Journal of chemical theory and computation 5 (4), 1068-1078, 2009 | 66 | 2009 |
| 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 | 57 | 2012 |
| Analytical investigations of an electron–water molecule pseudopotential. I. Exact calculations on a model system L Turi, MP Gaigeot, N Levy, D Borgis The Journal of Chemical Physics 114 (18), 7805-7815, 2001 | 55 | 2001 |
| Time‐Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis I Tavernelli, MP Gaigeot, R Vuilleumier, C Stia, MA Hervé du Penhoat, ... ChemPhysChem 9 (14), 2099-2103, 2008 | 48 | 2008 |
Rodolphe VuilleumierSorbonne Université and Ecole normale supérieure, ParisAdresse e-mail validée de ens.fr