Marie-Pierre Gaigeot, Professor
Marie-Pierre Gaigeot, Professor
Université d'Evry val d'Essonne Paris, France
Adresse e-mail validée de univ-evry.fr
TitreCitée parAnnée
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
2362003
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
1972012
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
1442010
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
1422005
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
1381998
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
1142007
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
1062012
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
1042012
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
932006
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
922007
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
762004
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
752006
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
732001
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
722000
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
712006
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
712004
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
662009
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
572012
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
552001
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
482008
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