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M-P Gaigeot

Showing results (1-10 of 18) with videos related to

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The Journal of Physical Chemistry. A|December 5, 2008
Alanine polypeptide structural fingerprints at room temperature: what can be gained from non-harmonic Car-Parrinello molecular dynamics simulationsM-P Gaigeot
The Journal of Physical Chemistry. B|July 4, 2009
Unravelling the conformational dynamics of the aqueous alanine dipeptide with first-principle molecular dynamicsM-P Gaigeot
The Journal of Physical Chemistry. A|January 10, 2015
Infrared predissociation vibrational spectroscopy of Li⁺(H₂O)(3-4)Ar(0,1) reanalyzed using density functional theory molecular dynamicsV Brites, J M Lisy, M-P Gaigeot
Journal of Chemical Theory and Computation|December 8, 2015
Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics SimulationsM P Gaigeot, R Vuilleumier, M Sprik, et al.
The Journal of Chemical Physics|October 18, 2006
Extracting effective normal modes from equilibrium dynamics at finite temperatureM Martinez, M-P Gaigeot, D Borgis, et al.
Journal of Chemical Theory and Computation|December 1, 2015
Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated SerineA Cimas, P Maitre, G Ohanessian, et al.
The Journal of Physical Chemistry. A|October 13, 2006
Proton transfers induced by lead(II) in a uracil nucleobase: a study based on quantum chemistry calculationsC Gutlé, J-Y Salpin, T Cartailler, et al.
Journal of Inorganic Biochemistry|August 21, 2013
Formation of the OOH(·) radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamicsT Ribeiro, A Motta, P Marcus, et al.
Physical Chemistry Chemical Physics : PCCP|May 24, 2014
High energy conformers of M(+)(APE)(H2O)(0-1)Ar(0-1) clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopyV Brites, A L Nicely, N Sieffert, et al.
The Journal of Physical Chemistry. A|July 14, 2006
Ab initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experimentsD C Marinica, G Grégoire, C Desfrançois, et al.
Pageof 2

Showing results (1-10 of 18) with videos related to

Sort By:
Pageof 2
The Journal of Physical Chemistry. A|December 5, 2008
Alanine polypeptide structural fingerprints at room temperature: what can be gained from non-harmonic Car-Parrinello molecular dynamics simulationsM-P Gaigeot
The Journal of Physical Chemistry. B|July 4, 2009
Unravelling the conformational dynamics of the aqueous alanine dipeptide with first-principle molecular dynamicsM-P Gaigeot
The Journal of Physical Chemistry. A|January 10, 2015
Infrared predissociation vibrational spectroscopy of Li⁺(H₂O)(3-4)Ar(0,1) reanalyzed using density functional theory molecular dynamicsV Brites, J M Lisy, M-P Gaigeot
Journal of Chemical Theory and Computation|December 8, 2015
Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics SimulationsM P Gaigeot, R Vuilleumier, M Sprik, et al.
The Journal of Chemical Physics|October 18, 2006
Extracting effective normal modes from equilibrium dynamics at finite temperatureM Martinez, M-P Gaigeot, D Borgis, et al.
Journal of Chemical Theory and Computation|December 1, 2015
Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated SerineA Cimas, P Maitre, G Ohanessian, et al.
The Journal of Physical Chemistry. A|October 13, 2006
Proton transfers induced by lead(II) in a uracil nucleobase: a study based on quantum chemistry calculationsC Gutlé, J-Y Salpin, T Cartailler, et al.
Journal of Inorganic Biochemistry|August 21, 2013
Formation of the OOH(·) radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamicsT Ribeiro, A Motta, P Marcus, et al.
Physical Chemistry Chemical Physics : PCCP|May 24, 2014
High energy conformers of M(+)(APE)(H2O)(0-1)Ar(0-1) clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopyV Brites, A L Nicely, N Sieffert, et al.
The Journal of Physical Chemistry. A|July 14, 2006
Ab initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experimentsD C Marinica, G Grégoire, C Desfrançois, et al.
Pageof 2