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104

Gaigeot Marie-Pierre, PR, LAMBE UMR8587, Université d'Evry val d'Essonne


Journal articles90 documents

  • Ettore Maggiore, Daria Galimberti, Matteo Tommasini, Marie-Pierre Gaigeot, Paolo Ossi. The contribution of surfaces to the Raman spectrum of snow. Applied Surface Science, Elsevier, 2020, 515, pp.146029. ⟨10.1016/j.apsusc.2020.146029⟩. ⟨hal-02959965⟩
  • Aashish Tuladhar, Shalaka Dewan, Simone Pezzotti, Flavio Siro Brigiano, Fabrizio Creazzo, et al.. Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces. Journal of the American Chemical Society, American Chemical Society, 2020, 142 (15), pp.6991-7000. ⟨10.1021/jacs.9b13273⟩. ⟨hal-02568039⟩
  • V. Conti Nibali, S. Pezzotti, F. Sebastiani, D. Galimberti, G. Schwaab, et al.. Wrapping Up Hydrophobic Hydration: Locality Matters. Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (12), pp.4809-4816. ⟨10.1021/acs.jpclett.0c00846⟩. ⟨hal-02959973⟩
  • Ondřej Kroutil, Simone Pezzotti, Marie-Pierre Gaigeot, Milan Předota. Phase-Sensitive Vibrational SFG Spectra from Simple Classical Force Field Molecular Dynamics Simulations. Journal of Physical Chemistry C, American Chemical Society, 2020, 124 (28), pp.15253-15263. ⟨10.1021/acs.jpcc.0c03576⟩. ⟨hal-02959974⟩
  • Sjors Bakels, Marie-Pierre Gaigeot, Anouk Rijs. Gas-Phase Infrared Spectroscopy of Neutral Peptides: Insights from the Far-IR and THz Domain. Chemical Reviews, American Chemical Society, 2020, 120 (7), pp.3233-3260. ⟨10.1021/acs.chemrev.9b00547⟩. ⟨hal-02959958⟩
  • Fabrizio Creazzo, Simone Pezzotti, Sana Bougueroua, Alessandra Serva, Jirí Sponer, et al.. Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, ⟨10.1039/C9CP06970D⟩. ⟨hal-02568032⟩
  • Simone Pezzotti, Daria Ruth Galimberti, Marie-Pierre Gaigeot. Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (40), pp.22188-22202. ⟨10.1039/C9CP02766A⟩. ⟨hal-02572341⟩
  • Marie-Anne Hervé Du Penhoat, Anis Hamila, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, Kentaro Fujii, et al.. Ab Initio Molecular Dynamics Simulations to Interpret the Molecular Fragmentation Induced in Deoxyribose by Synchrotron Soft X-Rays. Quantum Beam Science, 2019, 3 (4), pp.24. ⟨10.3390/qubs3040024⟩. ⟨hal-02959976⟩
  • Fabrizio Creazzo, Daria Ruth Galimberti, Simone Pezzotti, Marie-Pierre Gaigeot. DFT-MD of the (110)-Co3O4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment. Journal of Chemical Physics, American Institute of Physics, 2019, 150 (4), pp.041721. ⟨10.1063/1.5053729⟩. ⟨hal-02104556⟩
  • Sjors Bakels, Eline m. Meijer, Mart Greuell, Sebastiaan Porskamp, George Rouwhorst, et al.. Interactions of aggregating peptides probed by IR-UV action spectroscopy. Faraday Discussions, Royal Society of Chemistry, 2019, 217, pp.322-341. ⟨10.1039/C8FD00208H⟩. ⟨hal-02572234⟩
  • Daria Galimberti, Sana Bougueroua, Jerome Mahé, Matteo Tommasini, Anouk Rijs, et al.. Conformational assignment of gas phase peptides and their H-Bonded complexes using far-IR/THz: IR- UV ion dip experiment, DFT-MD spectroscopy, and Graph Theory for modes assignment. Faraday Discussions, Royal Society of Chemistry, 2019, 217 (67-97), ⟨10.1039/C8FD00211H⟩. ⟨hal-02082493⟩
  • Yuan Fang, Dominika Lesnicki, Kristin Wall, Marie-Pierre Gaigeot, Marialore Sulpizi, et al.. Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study. Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (5), pp.983-991. ⟨10.1021/acs.jpca.8b10224⟩. ⟨hal-02571929⟩
  • Simone Pezzotti, Daria Ruth Galimberti, Y. Ron Shen, Marie-Pierre Gaigeot. 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. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (7), pp.5190-5199. ⟨10.1039/C7CP06110B⟩. ⟨hal-02110441⟩
  • Kentaro Fujii, Yudai Izumi, Ayumi Narita, Krishna Kamol Ghose, Pablo Lopez-Tarifa, et al.. Roles of Hydration for Inducing Decomposition of 2-Deoxy- d -ribose by Ionization of Oxygen K -Shell Electrons. Radiation Research, Radiation Research Society, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩. ⟨hal-02104384⟩
  • Sana Bougueroua, Riccardo Spezia, S. Pezzotti, Sandrine Vial, Franck Quessette, et al.. Graph theory for automatic structural recognition in molecular dynamics simulations. Journal of Chemical Physics, American Institute of Physics, 2018, 149 (18), pp.184102. ⟨10.1063/1.5045818⟩. ⟨hal-02006601⟩
  • Tim K. Esser, Harald Knorke, Flavio Siro-Brigiano, Daria Ruth Galimberti, Knut R. Asmis, et al.. Influence of argon and D2 tagging on the hydrogen bond network in Cs+(H2O)3; kinetic trapping below 40 K. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (45), pp.28476-28486. ⟨10.1039/C8CP06020G⟩. ⟨hal-02110442⟩
  • Jenée D. Cyran, Michael A. Donovan, Doris Vollmer, Flavio Siro Brigiano, Simone Pezzotti, et al.. Molecular hydrophobicity at a macroscopically hydrophilic surface. Proceedings of the National Academy of Sciences of the United States of America , National Academy of Sciences, 2018, 116 (5), pp.1520-1525. ⟨10.1073/PNAS.1819000116⟩. ⟨hal-02110446⟩
  • Simone Pezzotti, Daria Galimberti, Y. Shen, Marie-Pierre Gaigeot. What the Diffuse Layer (DL) Reveals in Non-Linear SFG Spectroscopy. Minerals, MDPI, 2018, 8 (7), pp.305. ⟨10.3390/MIN8070305⟩. ⟨hal-02110452⟩
  • Simone Pezzotti, Alessandra Serva, Marie-Pierre Gaigeot. 2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations. Journal of Chemical Physics, American Institute of Physics, 2018, 148 (17), pp.174701. ⟨10.1063/1.5018096⟩. ⟨hal-02110445⟩
  • Alessandra Serva, Simone Pezzotti, Sana Bougueroua, Daria Ruth Galimberti, Marie-Pierre Gaigeot. Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interface. Journal of Molecular Structure, Elsevier, 2018, 1165, pp.71-78. ⟨10.1016/j.molstruc.2018.03.074⟩. ⟨hal-02082460⟩
  • Marie-Anne Penhoat, Nely Rodrı́guez Moraga, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, Ivano Tavernelli, et al.. Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation. Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (24), pp.5311-5320. ⟨10.1021/ACS.JPCA.8B04787⟩. ⟨hal-02110437⟩
  • Daniël J. Bakker, Arghya Dey, Daniel P. Tabor, Qin Ong, Jérôme Mahé, et al.. Fingerprints of inter- and intramolecular hydrogen bonding in saligenin–water clusters revealed by mid- and far-infrared spectroscopy. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (31), pp.20343-20356. ⟨10.1039/C7CP01951C⟩. ⟨hal-02110173⟩
  • Jérôme Mahé, Daniël J. Bakker, Sander Jaeqx, Anouk M. Rijs, Marie-Pierre Gaigeot. Mapping gas phase dipeptide motions in the far-infrared and terahertz domain. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (21), pp.13778-13787. ⟨10.1039/C7CP00369B⟩. ⟨hal-02110172⟩
  • Simone Pezzotti, Daria Ruth Galimberti, Marie-Pierre Gaigeot. 2D H-Bond Network as the Topmost Skin to the Air–Water Interface. Journal of Physical Chemistry Letters, American Chemical Society, 2017, 8 (13), pp.3133-3141. ⟨10.1021/ACS.JPCLETT.7B01257⟩. ⟨hal-02110171⟩
  • Daria R. Galimberti, Alberto Milani, Matteo Tommasini, Chiara Castiglioni, Marie-Pierre Gaigeot. Combining Static and Dynamical Approaches for Infrared Spectra Calculations of Gas Phase Molecules and Clusters. Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (8), pp.3802-3813. ⟨10.1021/ACS.JCTC.7B00471⟩. ⟨hal-02110169⟩
  • Daria Ruth Galimberti, Alberto Milani, Marie-Pierre Gaigeot, Stefano Radice, Claudio Tonelli, et al.. Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF2CF(CF3)OCF2CH3) liquid as a test case. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Elsevier, 2017, 183, pp.195-203. ⟨10.1016/J.SAA.2017.04.013⟩. ⟨hal-02110167⟩
  • Daniël J. Bakker, Qin Ong, Arghya Dey, Jérôme Mahé, Marie-Pierre Gaigeot, et al.. Anharmonic, dynamic and functional level effects in far-infrared spectroscopy: Phenol derivatives. Journal of Molecular Spectroscopy, Elsevier, 2017, 342, pp.4-16. ⟨10.1016/J.JMS.2017.02.004⟩. ⟨hal-02110165⟩
  • Matias Fagiani, Arald Knorke, Tim Esser, Nadja Heine, Conrad Wolke, et al.. Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer : The Role of Isomers and Nuclear Quantum Effects. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, pp.26743-26754. ⟨10.1039/c6cp05217g⟩. ⟨hal-01386215⟩
  • Morgane Pfeiffer-Laplaud, Marie-Pierre Gaigeot, Marialore Sulpizi. pKa at Quartz/Electrolyte Interfaces. Journal of Physical Chemistry Letters, American Chemical Society, 2016, 7 (16), pp.3229-3234. ⟨10.1021/acs.jpclett.6b01422⟩. ⟨hal-02065252⟩
  • Morgane Pfeiffer-Laplaud, Marie-Pierre Gaigeot. Electrolytes at the Hydroxylated (0001) α-Quartz/Water Interface: Location and Structural Effects on Interfacial Silanols by DFT-Based MD. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (26), pp.14034-14047. ⟨10.1021/acs.jpcc.6b01819⟩. ⟨hal-02065251⟩
  • Rémi Khatib, Ellen H. G. Backus, Mischa Bonn, María-José Perez-Haro, Marie-Pierre Gaigeot, et al.. Water orientation and hydrogen-bond structure at the fluorite/water interface. Scientific Reports, Nature Publishing Group, 2016, 6 (1), pp.24287. ⟨10.1038/srep24287⟩. ⟨hal-02065254⟩
  • Morgane Pfeiffer-Laplaud, Marie-Pierre Gaigeot. Adsorption of Singly Charged Ions at the Hydroxylated (0001) α-Quartz/Water Interface. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (9), pp.4866-4880. ⟨10.1021/acs.jpcc.5b10947⟩. ⟨hal-02065250⟩
  • Ana Martín-Sómer, Manuel Yáñez, William Hase, Marie-Pierre Gaigeot, Riccardo Spezia. Post Transition State Dynamics in Gas Phase Reactivity : The Importance of Bifurcations and Rotational Activation.. Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (3), pp.974-982. ⟨10.1021/acs.jctc.5b01135⟩. ⟨hal-01386209⟩
  • Marie-Anne Hervé Du Penhoat, Krishna Kamol Ghose, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, Kentaro Fujii, et al.. Investigation of the fragmentation of core-ionised deoxyribose: a study as a function of the tautomeric form . Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (48), pp.32375-32383. ⟨10.1039/c5cp05196g⟩. ⟨hal-01271323⟩
  • Vincent Brites, J. M. Lisy, Marie-Pierre Gaigeot. Infrared Predissociation Vibrational Spectroscopy of Li+(H2O)3–4Ar0,1 Reanalyzed Using Density Functional Theory Molecular Dynamics. Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (11), pp.2468-2474. ⟨10.1021/jp508699m⟩. ⟨hal-02065099⟩
  • Mark A. Miller, David A. Bonhommeau, Christian P. Moerland, Sarah J. Gray, Marie-Pierre Gaigeot. Dynamics and thermodynamics of decay in charged clusters. Molecular Physics, Taylor & Francis, 2015, 113 (17-18), pp.2428-2434. ⟨10.1080/00268976.2015.1037805⟩. ⟨hal-02065100⟩
  • Morgane Pfeiffer-Laplaud, Dominique Costa, Frederik Tielens, Marie-Pierre Gaigeot, Marialore Sulpizi. Bimodal Acidity at the Amorphous Silica/Water Interface. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (49), pp.27354-27362. ⟨10.1021/acs.jpcc.5b02854⟩. ⟨hal-01275046⟩
  • Vincent Brites, Alvaro Cimas, Riccardo Spezia, Nicolas Sieffert, J.T. Lisy, et al.. Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species.. Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (3), pp.871-883. ⟨10.1021/ct5008197⟩. ⟨hal-01219481⟩
  • Martin-Somer Ana, Marie-Pierre Gaigeot, Manuel Yanez, Riccardo Spezia. A RRKM study and DFT assessment on gas-phase fragmentation of Formamide-M2+ (M=Ca, Sr). Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (28), pp.14813-14825. ⟨10.1039/C4CP01756K⟩. ⟨hal-01077289⟩
  • Garold Murdachaew, Marie-Pierre Gaigeot, Lauri Halonen, R. Benny Gerber. First and second deprotonation of H2SO4 on wet hydroxylated (0001) α-quartz. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (40), pp.22287-22298. ⟨10.1039/C4CP02752C⟩. ⟨hal-02112316⟩
  • Sander Jaeqx, Jos Oomens, Alvaro Cimas, Marie-Pierre Gaigeot, Anouk M. Rijs. Gas-Phase Peptide Structures Unraveled by Far-IR Spectroscopy: Combining IR-UV Ion-Dip Experiments with Born-Oppenheimer Molecular Dynamics Simulations. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2014, 53 (14), pp.3663-3666. ⟨10.1002/ANIE.201311189⟩. ⟨hal-02112310⟩
  • Pablo López-Tarifa, Dariusz Grzegorz Piekarski, Estefanía Rossich, Marie-Anne Hervé Du Penhoat, Rodolphe Vuilleumier, et al.. Ultrafast nonadiabatic fragmentation dynamics of biomolecules. Journal of Physics: Conference Series, IOP Publishing, 2014, 488, pp.012037. ⟨10.1088/1742-6596/488/1/012037⟩. ⟨hal-01053093⟩
  • M. A. Hervé Du Penhoat, P. López-Tarifa, K. K. Ghose, Y. Jeanvoine, M. P. Gaigeot, et al.. Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis. Journal of Molecular Modeling, Springer Verlag (Germany), 2014, 20, pp.2221. ⟨10.1007/s00894-014-2221-9⟩. ⟨hal-01053090⟩
  • Martin-Somer Ana, Manuel Yanez, Marie-Pierre Gaigeot, Riccardo Spezia. Unimolecular Fragmentation Induced By Low Energy Collision: Statistically Or Dynamically Driven?. Journal of Physical Chemistry A, American Chemical Society, 2014, 118 (46), pp.10882-10893. ⟨10.1021/JP5076059⟩. ⟨hal-01219471⟩
  • M-P Gaigeot, M Sulpizi. Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations. Journal of Physics: Condensed Matter, IOP Publishing, 2014, 26 (24), pp.240301. ⟨10.1088/0953-8984/26/24/240301⟩. ⟨hal-02112311⟩
  • Alvaro Cimas, Frederik Tielens, Marialore Sulpizi, Marie-Pierre Gaigeot, Dominique Costa. The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder. Journal of Physics: Condensed Matter, IOP Publishing, 2014, 26 (24), pp.244106. ⟨10.1088/0953-8984/26/24/244106⟩. ⟨hal-01275064⟩
  • Jordan P. Beck, Alvaro Cimas, James M. Lisy, Marie-Pierre Gaigeot. O–H anharmonic vibrational motions in Cl⋯(CH3OH)1−2 ionic clusters. Combined IRPD experiments and AIMD simulations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Elsevier, 2014, 119, pp.12-17. ⟨10.1016/J.SAA.2013.05.073⟩. ⟨hal-02112305⟩
  • David A. Bonhommeau, Marie-Pierre Gaigeot. MDMC2: A molecular dynamics code for investigating the fragmentation dynamics of multiply charged clusters. Computer Physics Communications, Elsevier, 2014, 185 (2), pp.684-694. ⟨10.1016/J.CPC.2013.10.015⟩. ⟨hal-02112306⟩
  • David Bonhommeau, Marius Lewerenz, Marie-Pierre Gaigeot. MCMC2 (version 1.1): A Monte Carlo code for multiply-charged clusters. Computer Physics Communications, Elsevier, 2014, 185 (3), pp.1188-1191. ⟨10.1016/j.cpc.2013.09.026⟩. ⟨hal-01078652⟩
  • Baptiste Schindler, Janhavi Joshi, Abdul-Rahman Allouche, Daniel Simon, Stéphane Chambert, et al.. Distinguishing isobaric phosphated and sulfated carbohydrates by coupling of mass spectrometry with gas phase vibrational spectroscopy.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (40), pp.22131-22138. ⟨10.1039/C4CP02898H⟩. ⟨hal-01407397⟩
  • V. Brites, A. L. Nicely, N. Sieffert, M.-P. Gaigeot, J. M. Lisy. High energy conformers of M+(APE)(H2O)0–1Ar0–1 clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopy. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (26), pp.13086-13095. ⟨10.1039/c4cp01275e⟩. ⟨hal-01652196⟩
  • T. Mourik, M. Buhl, M.-P. Gaigeot. Density functional theory across chemistry, physics and biology. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Royal Society, The, 2014, 372 (2011), pp.2012.0488. ⟨10.1098/RSTA.2012.0488⟩. ⟨hal-02112308⟩
  • Pablo López-Tarifa, Marie-Anne Hervé Du Penhoat, Rodophe Vuilleumier, Marie-Pierre Gaigeot, Ursula Rothlisbergert, et al.. Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase. Open Physics, De Gruyter, 2014, 12 (2), pp.97-102. ⟨10.2478/s11534-014-0428-0⟩. ⟨hal-00982119⟩
  • Pablo Lopez-Tarifa, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, Vano Tavernelli, Manuel Alcami, et al.. Ultrafast Damage Following Radiation-Induced Oxidation of Uracil in Aqueous Solution. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2013, 52 (11), pp.3160 -3163. ⟨10.1002/anie.201208038⟩. ⟨hal-01053097⟩
  • Garold Murdachaew, Marie-Pierre Gaigeot, Lauri Halonen, R. Benny Gerber. Dissociation of HCl into Ions on Wet Hydroxylated (0001) α-Quartz. Journal of Physical Chemistry Letters, American Chemical Society, 2013, 4 (20), pp.3500-3507. ⟨10.1021/JZ4017969⟩. ⟨hal-02112574⟩
  • Marialore Sulpizi, Mathieu Salanne, Michiel Sprik, Marie-Pierre Gaigeot. Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations. Journal of Physical Chemistry Letters, American Chemical Society, 2013, 4 (1), pp.83-87. ⟨10.1021/JZ301858G⟩. ⟨hal-02112583⟩
  • Jordan P. Beck, Marie-Pierre Gaigeot, James M. Lisy. Anharmonic vibrations of N–H in Cl(N-methylacetamide)1(H2O)0–2Ar2 cluster ions. Combined IRPD experiments and BOMD simulations. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (39), pp.16736-16745. ⟨10.1039/C3CP52418C⟩. ⟨hal-02112571⟩
  • David A. Bonhommeau, Marie-Pierre Gaigeot. MCMC2 : A Monte Carlo code for multiply-charged clusters. Computer Physics Communications, Elsevier, 2013, 184 (3), pp.873-884. ⟨10.1016/J.CPC.2012.10.023⟩. ⟨hal-02112581⟩
  • T. Ribeiro, A. Motta, P. Marcus, M.-P. Gaigeot, X. Lopez, et al.. Formation of the OOH radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics. Journal of Inorganic Biochemistry, Elsevier, 2013, 128, pp.164-173. ⟨10.1016/J.JINORGBIO.2013.07.024⟩. ⟨hal-02112576⟩
  • Nicolas Sieffert, Michael Bühl, Marie-Pierre Gaigeot, Carole A. Morrison. Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (1), pp.106 - 118. ⟨10.1021/ct300784x⟩. ⟨hal-01652828⟩
  • Alexandre Quémet, Pierre Vitorge, Alvaro Cimas, Shengsi Liu, Jean-Yves Salpin, et al.. Reactivity of Lanthanoid Mono-Cations with Ammonia : a Combined Inductively Coupled Plasma Mass Spectrometry and Computational Investigation. International Journal of Mass Spectrometry, Elsevier, 2013, 334, pp.27-37. ⟨10.1016/j.ijms.2012.10.005⟩. ⟨hal-00796104⟩
  • Marc Miller, David Bonhommeau, Christopher J. Heard, Yuyoung Shin, Riccardo Spezia, et al.. Structure and stability of charged clusters. Journal of Physics: Condensed Matter, IOP Publishing, 2012, 24 (28), pp.284130. ⟨10.1088/0953-8984/24/28/284130⟩. ⟨hal-00733879⟩
  • David Bonhommeau, Riccardo Spezia, Marie-Pierre Gaigeot. Charge localization in multiply charged clusters and their electrical properties: Some insights into electrospray droplets. Journal of Chemical Physics, American Institute of Physics, 2012, 136 (18), pp.184503. ⟨10.1063/1.4705754⟩. ⟨hal-00733877⟩
  • P. López-Tarifa, Marie-Anne Hervé Du Penhoat, R. Vuilleumier, M.P. Gaigeot, I. Tavernelli, et al.. Ultrafast non-adiabatic fragmentation dynamics of doubly charged uracil in gas and liquid phase. Journal of Physics: Conference Series, IOP Publishing, 2012, 388 (10), pp.102055. ⟨10.1088/1742-6596/388/10/102055⟩. ⟨hal-00908690⟩
  • Riccardo Spezia, Alvaro Cimas, Marie-Pierre Gaigeot, Jean-Yves Salpin, Kihyung Song, et al.. Collision Induced Dissociation of Doubly-charged Ions : Coulomb Explosion vs Neutral Loss in [Ca(urea)]2+ Gas Phase Unimolecular Reactivity via Chemical Dynamics Simulations.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (33), pp.11724-11736. ⟨10.1039/C2CP41379E⟩. ⟨hal-00733882⟩
  • D. Bovi, A. Mezzetti, R. Vuilleumier, M.P. Gaigeot, B. Chazallon, et al.. Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (47), pp.20954-20964. ⟨10.1039/C1CP21985E⟩. ⟨hal-00653378⟩
  • Yannick Jeanvoine, Marie-Pierre Gaigeot, William Hase, Kihyung Song, Riccardo Spezia. Collision Induced Dissocia- tion of Protonated Urea with N2 : Effects of Rotational Energy on Reactivity and Energy Transfer via Chemical Dynamics Simulations. International Journal of Mass Spectrometry, Elsevier, 2011, 308 (2-3), pp.289-298. ⟨10.1016/j.ijms.2011.07.029⟩. ⟨hal-00643086⟩
  • P. Lopez-Tarifa, M.-A. Herve' Du Penhoat, R. Vuilleumier, M.-P. Gaigeot, I. Tavernelli, et al.. Ultrafast Nonadiabatic Fragmentation Dynamics of Doubly Charged Uracil in a Gas Phase. Physical Review Letters, American Physical Society, 2011, 107 (2), pp.023202. ⟨10.1103/PhysRevLett.107.023202⟩. ⟨hal-00617471⟩
  • M.-P. Gaigeot, P. Lopez-Tarifa, F. Martin, M. Alcami, R. Vuilleumier, et al.. Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: Direct and indirect effects. Mutation Research - Reviews, Elsevier, 2010, 704 (1-3), pp.45-53. ⟨10.1016/j.mrrev.2010.01.004⟩. ⟨hal-00486137⟩
  • C.R. Stia, M.-P. Gaigeot, R. Vuilleumier, O.A. Fojon, M.-A. Herve Du Penhoat, et al.. Theoretical investigation of the ultrafast dissociation of core-ionized water and uracil molecules immersed in liquid water. The European Physical Journal D : Atomic, molecular, optical and plasma physics, EDP Sciences, 2010, 60, pp.77-83. ⟨10.1140/epjd/e2010-00013-0⟩. ⟨hal-00525102⟩
  • Cyril Terrier, Pierre Vitorge, Marie-Pierre Gaigeot, Riccardo Spezia, Rodolphe Vuilleumier. Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La3+. Journal of Chemical Physics, American Institute of Physics, 2010, 133 (4), pp.044509. ⟨10.1063/1.3460813⟩. ⟨hal-00511026⟩
  • Riccardo Spezia, Jean-Yves Salpin, Marie-Pierre Gaigeot, William Hase, Kihyung Song. Protonated Urea Collision-Induced Dissociation. Comparison of Experiments and Chemical Dynamics Simulations. Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (50), pp.13853-13862. ⟨10.1021/jp906482v⟩. ⟨hal-00440381⟩
  • Magali Duvail, Paola d'Angelo, Marie-Pierre Gaigeot, Pierre Vitorge, Riccardo Spezia. What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water. Radiochimica Acta, R Oldenbourg Verlag GMBH, 2009, 97 (7), pp.339-346. ⟨10.1524/ract.2009.1616⟩. ⟨hal-00403284⟩
  • L. Adoui, A. Cassimi, B. Gervais, J.-P. Grandin, L. Guillaume, et al.. Ionization and fragmentation of water clusters by fast highly charged ions. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2009, 42, pp.075101. ⟨10.1088/0953-4075/42/7/075101⟩. ⟨in2p3-00373737⟩
  • Alvaro Cimas, Philippe Maître, Gilles Ohanessian, Marie-Pierre Gaigeot. Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine. Journal of Chemical Theory and Computation, American Chemical Society, 2009, 5 (9), pp.2388-2400. ⟨10.1021/ct900179d⟩. ⟨hal-00528526⟩
  • Ivano Tavernelli, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, Carlos Stia, Marie-Anne Hervé Du Penhoat, et al.. Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis. ChemPhysChem, Wiley-VCH Verlag, 2008, 9 (14), pp.2099-2103. ⟨10.1002/cphc.200800177⟩. ⟨hal-00647036⟩
  • Marie-Pierre Gaigeot, Michael Martinez, Rodolphe Vuilleumier. Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations - Application to small peptides. Molecular Physics, Taylor & Francis, 2008, 105 (19-22), pp.2857-2878. ⟨10.1080/00268970701724974⟩. ⟨hal-00513148⟩
  • Riccardo Spezia, Carole Bresson, Christope den Auwer, Marie-Pierre Gaigeot. Solvation effects on structure and dynamics of Co(III)-cysteine complexes in water : a DFT-based molecular dynamics study. Journal of Physical Chemistry B, American Chemical Society, 2008, 112 (20), pp.6490-6499. ⟨10.1021/jp075774h⟩. ⟨hal-00281244⟩
  • G. Grégoire, M.-P. Gaigeot, C. Marinica, J.-P. Schermann, C. Desfrançois, et al.. Resonant Infrared Multiphoton Dissociation Spectroscopy of gas-phase protonated peptides. Experiments and Car-Parrinello Dynamics at 300°K.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2007, 9, pp.3082. ⟨hal-00158339⟩
  • M. P Gaigeot, R. Vuilleumier, C. Stia, M. E Galassi, R. Rivarola, et al.. A multi-scale ab initio theoretical study of the production of free radicals in swift ion tracks in liquid water. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2007, 40 (1), pp.1-12. ⟨10.1088/0953-4075/40/1/001⟩. ⟨hal-00126252⟩
  • Riccardo Spezia, Magali Duvail, Pierre Vitorge, Thierry Cartailler, Jeanine Tortajada, et al.. A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+. Journal of Physical Chemistry A, American Chemical Society, 2006, 110 (48), pp.13081-13088. ⟨10.1021/jp064688z⟩. ⟨hal-00137636⟩
  • C. Marinica, G. Grégoire, C. Desfrançois, D. Borgis, M.-P. Gaigeot, et al.. Ab-initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experiments. Journal of Physical Chemistry A, American Chemical Society, 2006, 110 (28), pp.8802-8810. ⟨10.1021/jp062114o⟩. ⟨hal-00157663⟩
  • Claudine Gutlé, Jean-Yves Salpin, Marie-Pierre Gaigeot, Thierry Cartailler, Jeanine Tortajada. Proton transfer induced by Lead(II) in a Uracil nucleobase: a study based on quantum chemistry calculations. Journal of Physical Chemistry A, American Chemical Society, 2006, 110 (41), pp.11684-11694. ⟨10.1021/jp0621528⟩. ⟨hal-00106819⟩
  • Bérangère Tissot, Jean-Yves Salpin, Michael Martinez, Marie-Pierre Gaigeot, Régis Daniel. Differentiation of the fucoidan bulding blocks sulfated l-fucose isomers by electrospray ionization mass spectrometry, hyphenated capillary electrophoresis and theoretical molecular calculations. Carbohydrate Research, Elsevier, 2006, 341 (5), pp.598-609. ⟨10.1016/j.carres.2005.11.029⟩. ⟨hal-00068637⟩
  • C. Bresson, C. Lamouroux, C. Sandre, M. Tabarant, N. Gault, et al.. An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line. Biochimie, Elsevier, 2006, 88 (11), pp.1619-1629. ⟨10.1016/j.biochi.2006.09.003⟩. ⟨in2p3-00129377⟩
  • Riccardo Spezia, Thierry Cartailler, Jeanine Tortajada, Guewen Tournois, Marie-Pierre Gaigeot. Toward a DFT-based Molecular Dynamics Description of Co(II) Binding in Sulfur-Rich Peptides. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2006, 8 (17), pp.2040-2050. ⟨10.1039/b517688c⟩. ⟨hal-00137624⟩
  • M. Martinez, M.-P. Gaigeot, D. Borgis, R. Vuilleumier. Extracting effective normal modes from equilibrium dynamics at finite temperature.. Journal of Chemical Physics, American Institute of Physics, 2006, 125, pp.144106. ⟨hal-00157618⟩
  • D. Borgis, M.-P. Gaigeot, C. Marinica. Generating approximate Wigner distributions using Gaussian phase packets propagation in imaginary time.. Chemical Physics Letters, Elsevier, 2006, 423, pp.390-394. ⟨hal-00157668⟩
  • M.-P. Gaigeot, R. Vuilleumier, M. Sprik, D. Borgis. Infrared spectroscopy of N-Methyl-Acetamide revisited by ab initio molecular dynamics simulations.. Journal of Chemical Theory and Computation, American Chemical Society, 2005, 1, pp.772-789. ⟨hal-00157370⟩
  • M.P. Gaigeot, N. Leulliot, M. Ghomi, H. Jobic, C. Coulombeau, et al.. Analysis of the structural and vibrational properties of RNA building blocks by means of neutron inelastic scattering and density functional theory calculations. Chemical Physics, Elsevier, 2000, 261, pp.217-237. ⟨hal-00006964⟩

Conference papers5 documents

  • D. Bovi, R. Spezia, A. Mezzetti, R. Vuilleumier, M.P. Gaigeot, et al.. Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics. CPMD : Extending the limits of Ab initio Molecular Dynamics Simulations for Chemistry, Materials Science and Biophysics, Sep 2011, Barcelone, Spain. ⟨hal-00641856⟩
  • D. Bovi, R. Spezia, A. Mezzetti, R. Vuilleumier, M.P. Gaigeot, et al.. Vibrational spectroscopy of biomolecules by mixed Quantum/Classical Moleular Dynamics. Journées de la société Française de photosynthèse, May 2011, Paris, France. ⟨hal-00640133⟩
  • D. Bovi, R. Spezia, A. Mezzetti, R. Vuilleumier, M.P. Gaigeot, et al.. Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics. 8th European Biophysics Congress, Aug 2011, Budapest, Hungary. ⟨hal-00641853⟩
  • David Bonhommeau, Yasmina Geha, Riccardo Spezia, Marie-Pierre Gaigeot, Marc Miller. Modelling Mass Spectrometry Electrospray Ionization (ESI-MS).. Gordon Research Conference “Gaseous Ions: Structure, Energetics & Reactions”, Mar 2009, Galveston, United States. ⟨hal-00366915⟩
  • Jean-Yves Salpin, Edith Nicol, Thierry Besson, William Buchmann, Marie-Pierre Gaigeot, et al.. IRMPD spectroscopy and quantum chemistry: two ideal partners for probing the structure of gaseous ions. 35th congress of theoretical chemists of latin expression 35th QUITEL, Sep 2009, San Andres, Colombia. ⟨hal-00514248⟩

Poster communications5 documents

  • Riccardo Spezia, Yannick Jeanvoine, Jean-Yves Salpin, Marie-Pierre Gaigeot, Pablo Martin-Gago, et al.. Simulations de dynamique directe pour étudier la dissociation induite par collisions des biomolécule. SMAP 2011 (spectrométrie de masse et analyse protéomique), Sep 2011, Avignon, France. pp.208, 2011. ⟨hal-00760096⟩
  • Jean-Yves Salpin, Riccardo Spezia, Marie-Pierre Gaigeot, Jeanine Tortajada, Debora Scuderi, et al.. Infrared spectra of nucleic acid components (building blocks) : nucleobases and nucleosides.. Gordon Research Conference : Biological molecules in the gas phase, 2007, Bates College, Lewinston (ME), United States. ⟨hal-00166789⟩
  • Jean-Yves Salpin, Riccardo Spezia, Marie-Pierre Gaigeot, Jeanine Tortajada, Debora Scuderi, et al.. Infrared spectra of nucleic acid components (building blocks) : nucleobases and nucleosides.. Spectrométrie de masse et analyse protéomique. 24èmes journées Françaises de spectrométrie de masse, 2007, Pau, France. ⟨hal-00174033⟩
  • Régis Daniel, Bérangère Tissot, L. Chevolot, M. Carrascal, Joaquin Abian, et al.. Caractérisation structurale du fucoïdane par spectrométrie de masse avec ionisation par électrospray et différenciation des isomères de fucoses sulfatés par MS/MS. 21èmes journées du Groupe Français des Glucides, 2006, Le Croisic, France. 2006. ⟨hal-00069837⟩
  • Bérangère Tissot, Jean-Yves Salpin, Jeanine Tortajada, Marie-Pierre Gaigeot, Michael Martinez, et al.. Différentiation des isomeres de position du L-fucose sulfaté par spectrometrie de masse en tandem et couplage à l'electrophorèse capillaire. 21èmes Journées Françaises de Spectrométrie de Masse, 2004, Strasbourg, France. 2004. ⟨hal-00069117⟩

Book sections4 documents

  • Jenée Cyran, Michael Donovan, Doris Vollmer, Flavio Siro Brigiano, Simone Pezzotti, et al.. Thermodynamics of 5-Bromouracil Tautomerization From First-Principles Molecular Dynamics Simulations. Elsevier, 116 (5), pp.109-128, 2019, ⟨10.1016/bs.aiq.2018.05.001⟩. ⟨hal-02572267⟩
  • Dominique Barth, Sana Bougueroua, Marie-Pierre Gaigeot, Franck Quessette, Riccardo Spezia, et al.. A New Graph Algorithm for the Analysis of Conformational Dynamics of Molecules.. Springer. Information Sciences and Systems 2015 : 30th International Symposium on Computer and Information Sciences (ISCIS 2015), 363, pp.319, 2015. ⟨hal-01220093⟩
  • Marie-Pierre Gaigeot, Riccardo Spezia. Theoretical methods for vibrational spectroscopy and collision induced dissociation in the gas phase. Springer. Gas-Phase Spectroscopy for the Structural Characterization of Biological Molecules, 2015. ⟨hal-01219478⟩
  • M.-E. Galassi, R. Rivarola, M.-P. Gaigeot, B. Gervais, M. Beuve, et al.. Multiple ionization processes related to irradiation of biological tissue.. Photonic, Electronic and Atomic Collisions-Proceedings of XXIV ICPEAC, World Scientific Publishing Co. Pte. Ltd., Singapore, 2006. ⟨hal-00158242⟩