CV Accueil - Archive ouverte HAL

	Roles of Hydration for Inducing Decomposition of 2-Deoxy- d -ribose by Ionization of Oxygen K -Shell Electrons Kentaro Fujii , Yudai Izumi , Ayumi Narita , Krishna Kamol Ghose , Pablo Lopez-Tarifa Radiation Research, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩ Article dans une revue hal-02104384v1
	Graph theory for automatic structural recognition in molecular dynamics simulations S. Bougueroua , Riccardo Spezia , S. Pezzotti , S. Vial , F. Quessette Journal of Chemical Physics, 2018, 149 (18), pp.184102. ⟨10.1063/1.5045818⟩ Article dans une revue hal-03967341v1
	Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer : The Role of Isomers and Nuclear Quantum Effects Matias R Fagiani , Arald Knorke , Tim Esser , Nadja Heine , Conrad Wolke Physical Chemistry Chemical Physics, 2016, 18 (38), pp.26743-26754. ⟨10.1039/c6cp05217g⟩ Article dans une revue hal-01386215v1
	Post Transition State Dynamics in Gas Phase Reactivity : The Importance of Bifurcations and Rotational Activation. Ana Martín-Sómer , Manuel Yáñez , William L. Hase , Marie-Pierre Gaigeot , Riccardo Spezia Journal of Chemical Theory and Computation, 2016, 12 (3), pp.974-982. ⟨10.1021/acs.jctc.5b01135⟩ Article dans une revue hal-01386209v1
	Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species. Vincent Brites , Alvaro Cimas , Riccardo Spezia , Nicolas Sieffert , J.T. Lisy Journal of Chemical Theory and Computation, 2015, 11 (3), pp.871-883. ⟨10.1021/ct5008197⟩ Article dans une revue hal-01219481v1
	A RRKM study and DFT assessment on gas-phase fragmentation of Formamide-M²⁺ (M=Ca, Sr) Martin-Somer Ana , Marie-Pierre Gaigeot , Manuel Yanez , Riccardo Spezia Physical Chemistry Chemical Physics, 2014, 16 (28), pp.14813-14825. ⟨10.1039/C4CP01756K⟩ Article dans une revue hal-01077289v1
	Unimolecular Fragmentation Induced By Low Energy Collision: Statistically Or Dynamically Driven? Martin-Somer Ana , Manuel Yanez , Marie-Pierre Gaigeot , Riccardo Spezia Journal of Physical Chemistry A, 2014, 118 (46), pp.10882-10893. ⟨10.1021/JP5076059⟩ Article dans une revue hal-01219471v1
	Reactivity of Lanthanoid Mono-Cations with Ammonia : a Combined Inductively Coupled Plasma Mass Spectrometry and Computational Investigation Alexandre Quemet , Pierre Vitorge , Alvaro Cimas , Shengsi Liu , Jean-Yves Salpin International Journal of Mass Spectrometry, 2013, 334, pp.27-37. ⟨10.1016/j.ijms.2012.10.005⟩ Article dans une revue hal-00796104v1
	Collision induced dissociation of doubly-charged ions : Coulomb explosion vs neutral loss in [Ca(urea)]²⁺ gas phase unimolecular reactivity via chemical dynamics simulations. Riccardo Spezia , Alvaro Cimas , Marie-Pierre Gaigeot , Jean-Yves Salpin , Kihyung Song Physical Chemistry Chemical Physics, 2012, 14 (33), pp.11724-11736. ⟨10.1039/C2CP41379E⟩ Article dans une revue hal-00733882v1
	Structure and stability of charged clusters Marc A. Miller , David Bonhommeau , Christopher J. Heard , Yuyoung Shin , Riccardo Spezia Journal of Physics: Condensed Matter, 2012, 24 (28), pp.284130. ⟨10.1088/0953-8984/24/28/284130⟩ Article dans une revue hal-00733879v1
	Charge localization in multiply charged clusters and their electrical properties: Some insights into electrospray droplets David Bonhommeau , Riccardo Spezia , Marie-Pierre Gaigeot Journal of Chemical Physics, 2012, 136 (18), pp.184503. ⟨10.1063/1.4705754⟩ Article dans une revue hal-00733877v1
	Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin D. Bovi , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot , B. Chazallon Physical Chemistry Chemical Physics, 2011, 13 (47), pp.20954-20964. ⟨10.1039/C1CP21985E⟩ Article dans une revue hal-00653378v1
	Collision Induced Dissocia- tion of Protonated Urea with N₂ : Effects of Rotational Energy on Reactivity and Energy Transfer via Chemical Dynamics Simulations Yannick Jeanvoine , Marie-Pierre Gaigeot , William L. Hase , Kihyung Song , Riccardo Spezia International Journal of Mass Spectrometry, 2011, 308 (2-3), pp.289-298. ⟨10.1016/j.ijms.2011.07.029⟩ Article dans une revue hal-00643086v1
	Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La³⁺ Cyril Terrier , Pierre Vitorge , Marie-Pierre Gaigeot , Riccardo Spezia , Rodolphe Vuilleumier Journal of Chemical Physics, 2010, 133 (4), pp.044509. ⟨10.1063/1.3460813⟩ Article dans une revue hal-00511026v1
	Protonated urea collision-induced dissociation. Comparison of experiments and chemical dynamics simulations Riccardo Spezia , Jean-Yves Salpin , Marie-Pierre Gaigeot , William L. Hase , Kihyung Song Journal of Physical Chemistry A, 2009, 113 (50), pp.13853-13862. ⟨10.1021/jp906482v⟩ Article dans une revue hal-00440381v1
	What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water Magali Duvail , Paola d'Angelo , Marie-Pierre Gaigeot , Pierre Vitorge , Riccardo Spezia Radiochimica Acta, 2009, 97 (7), pp.339-346. ⟨10.1524/ract.2009.1616⟩ Article dans une revue hal-00403284v1
	Solvation effects on structure and dynamics of Co(III)-cysteine complexes in water : a DFT-based molecular dynamics study Riccardo Spezia , Carole Bresson , Christope den Auwer , Marie-Pierre Gaigeot Journal of Physical Chemistry B, 2008, 112 (20), pp.6490-6499. ⟨10.1021/jp075774h⟩ Article dans une revue hal-00281244v1
	Toward a DFT-based Molecular Dynamics Description of Co(II) Binding in Sulfur-Rich Peptides Riccardo Spezia , Thierry Cartailler , Jeanine Tortajada , Guewen Tournois , Marie-Pierre Gaigeot Physical Chemistry Chemical Physics, 2006, 8 (17), pp.2040-2050. ⟨10.1039/b517688c⟩ Article dans une revue hal-00137624v1
	An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line C. Bresson , C. Lamouroux , C. Sandre , M. Tabarant , N. Gault Biochimie, 2006, 88 (11), pp.1619-1629. ⟨10.1016/j.biochi.2006.09.003⟩ Article dans une revue in2p3-00129377v1
	A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co²⁺ Riccardo Spezia , Magali Duvail , Pierre Vitorge , Thierry Cartailler , Jeanine Tortajada Journal of Physical Chemistry A, 2006, 110 (48), pp.13081-13088. ⟨10.1021/jp064688z⟩ Article dans une revue hal-00137636v1

	Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot 8th European Biophysics Congress, Aug 2011, Budapest, Hungary Communication dans un congrès hal-00641853v1
	Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot CPMD : Extending the limits of Ab initio Molecular Dynamics Simulations for Chemistry, Materials Science and Biophysics, Sep 2011, Barcelone, Spain Communication dans un congrès hal-00641856v1
	Vibrational spectroscopy of biomolecules by mixed Quantum/Classical Moleular Dynamics D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot Journées de la société Française de photosynthèse, May 2011, Paris, France Communication dans un congrès hal-00640133v1
	IRMPD spectroscopy and quantum chemistry: two ideal partners for probing the structure of gaseous ions Jean-Yves Salpin , Edith Nicol , Thierry Besson , William Buchmann , Marie-Pierre Gaigeot 35th congress of theoretical chemists of latin expression 35th QUITEL, Sep 2009, San Andres, Colombia Communication dans un congrès hal-00514248v1
	Modelling Mass Spectrometry Electrospray Ionization (ESI-MS). David Bonhommeau , Yasmina Geha , Riccardo Spezia , Marie-Pierre Gaigeot , Marc A. Miller Gordon Research Conference “Gaseous Ions: Structure, Energetics & Reactions”, Mar 2009, Galveston, United States Communication dans un congrès hal-00366915v1

	Simulations de dynamique directe pour étudier la dissociation induite par collisions des biomolécule Riccardo Spezia , Yannick Jeanvoine , Jean-Yves Salpin , Marie-Pierre Gaigeot , Pablo Martin-Gago SMAP 2011 (spectrométrie de masse et analyse protéomique), Sep 2011, Avignon, France. pp.208, 2011 Poster de conférence hal-00760096v1
	Infrared spectra of nucleic acid components (building blocks) : nucleobases and nucleosides. Jean-Yves Salpin , Riccardo Spezia , Marie-Pierre Gaigeot , Jeanine Tortajada , Debora Scuderi 24e Journées françaises de spectrométrie de masse (JFSM) Spectrométrie de masse et analyse protéomique (SMAP), Sep 2007, Pau, France Poster de conférence hal-00174033v1
	Infrared spectra of nucleic acid components (building blocks) : nucleobases and nucleosides. Jean-Yves Salpin , Riccardo Spezia , Marie-Pierre Gaigeot , Jeanine Tortajada , Debora Scuderi Gordon Research Conference : Biological molecules in the gas phase, 2007, Bates College, Lewinston (ME), United States Poster de conférence hal-00166789v1

	Theoretical methods for vibrational spectroscopy and collision induced dissociation in the gas phase Marie-Pierre Gaigeot , Riccardo Spezia Springer. Gas-Phase Spectroscopy for the Structural Characterization of Biological Molecules, 2015 Chapitre d'ouvrage hal-01219478v1
	A New Graph Algorithm for the Analysis of Conformational Dynamics of Molecules. Dominique Barth , Sana Bougueroua , Marie-Pierre Gaigeot , Franck Quessette , Riccardo Spezia Springer. Information Sciences and Systems 2015 : 30th International Symposium on Computer and Information Sciences (ISCIS 2015), 363, pp.319, 2015 Chapitre d'ouvrage hal-01220093v1

Marie-Pierre GAIGEOT

Présentation

Publications

Roles of Hydration for Inducing Decomposition of 2-Deoxy- d -ribose by Ionization of Oxygen K -Shell Electrons

Graph theory for automatic structural recognition in molecular dynamics simulations

Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer : The Role of Isomers and Nuclear Quantum Effects

Post Transition State Dynamics in Gas Phase Reactivity : The Importance of Bifurcations and Rotational Activation.

Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species.

A RRKM study and DFT assessment on gas-phase fragmentation of Formamide-M²⁺ (M=Ca, Sr)

Unimolecular Fragmentation Induced By Low Energy Collision: Statistically Or Dynamically Driven?

Reactivity of Lanthanoid Mono-Cations with Ammonia : a Combined Inductively Coupled Plasma Mass Spectrometry and Computational Investigation

Collision induced dissociation of doubly-charged ions : Coulomb explosion vs neutral loss in [Ca(urea)]²⁺ gas phase unimolecular reactivity via chemical dynamics simulations.

Structure and stability of charged clusters

Charge localization in multiply charged clusters and their electrical properties: Some insights into electrospray droplets

Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin

Collision Induced Dissocia- tion of Protonated Urea with N₂ : Effects of Rotational Energy on Reactivity and Energy Transfer via Chemical Dynamics Simulations

Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La³⁺

Protonated urea collision-induced dissociation. Comparison of experiments and chemical dynamics simulations

What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water

Solvation effects on structure and dynamics of Co(III)-cysteine complexes in water : a DFT-based molecular dynamics study

Toward a DFT-based Molecular Dynamics Description of Co(II) Binding in Sulfur-Rich Peptides

An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co²⁺

Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics

Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics

Vibrational spectroscopy of biomolecules by mixed Quantum/Classical Moleular Dynamics

IRMPD spectroscopy and quantum chemistry: two ideal partners for probing the structure of gaseous ions

Modelling Mass Spectrometry Electrospray Ionization (ESI-MS).

Simulations de dynamique directe pour étudier la dissociation induite par collisions des biomolécule

Infrared spectra of nucleic acid components (building blocks) : nucleobases and nucleosides.

Infrared spectra of nucleic acid components (building blocks) : nucleobases and nucleosides.

Theoretical methods for vibrational spectroscopy and collision induced dissociation in the gas phase

A New Graph Algorithm for the Analysis of Conformational Dynamics of Molecules.

Marie-Pierre GAIGEOT

Présentation

Publications

Roles of Hydration for Inducing Decomposition of 2-Deoxy- d -ribose by Ionization of Oxygen K -Shell Electrons

Graph theory for automatic structural recognition in molecular dynamics simulations

Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer : The Role of Isomers and Nuclear Quantum Effects

Post Transition State Dynamics in Gas Phase Reactivity : The Importance of Bifurcations and Rotational Activation.

Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species.

A RRKM study and DFT assessment on gas-phase fragmentation of Formamide-M2+ (M=Ca, Sr)

Unimolecular Fragmentation Induced By Low Energy Collision: Statistically Or Dynamically Driven?

Reactivity of Lanthanoid Mono-Cations with Ammonia : a Combined Inductively Coupled Plasma Mass Spectrometry and Computational Investigation

Collision induced dissociation of doubly-charged ions : Coulomb explosion vs neutral loss in [Ca(urea)]2+ gas phase unimolecular reactivity via chemical dynamics simulations.

Structure and stability of charged clusters

Charge localization in multiply charged clusters and their electrical properties: Some insights into electrospray droplets

Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin

Collision Induced Dissocia- tion of Protonated Urea with N2 : Effects of Rotational Energy on Reactivity and Energy Transfer via Chemical Dynamics Simulations

Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La3+

Protonated urea collision-induced dissociation. Comparison of experiments and chemical dynamics simulations

What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water

Solvation effects on structure and dynamics of Co(III)-cysteine complexes in water : a DFT-based molecular dynamics study

Toward a DFT-based Molecular Dynamics Description of Co(II) Binding in Sulfur-Rich Peptides

An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+

Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics

Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics

Vibrational spectroscopy of biomolecules by mixed Quantum/Classical Moleular Dynamics

IRMPD spectroscopy and quantum chemistry: two ideal partners for probing the structure of gaseous ions

Modelling Mass Spectrometry Electrospray Ionization (ESI-MS).

Simulations de dynamique directe pour étudier la dissociation induite par collisions des biomolécule

Infrared spectra of nucleic acid components (building blocks) : nucleobases and nucleosides.

Infrared spectra of nucleic acid components (building blocks) : nucleobases and nucleosides.

Theoretical methods for vibrational spectroscopy and collision induced dissociation in the gas phase

A New Graph Algorithm for the Analysis of Conformational Dynamics of Molecules.

A RRKM study and DFT assessment on gas-phase fragmentation of Formamide-M²⁺ (M=Ca, Sr)

Collision induced dissociation of doubly-charged ions : Coulomb explosion vs neutral loss in [Ca(urea)]²⁺ gas phase unimolecular reactivity via chemical dynamics simulations.

Collision Induced Dissocia- tion of Protonated Urea with N₂ : Effects of Rotational Energy on Reactivity and Energy Transfer via Chemical Dynamics Simulations

Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La³⁺

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co²⁺