Marie-Pierre GAIGEOT

Présentation

Publications

Article dans une revue (116)

Graph theory-based exploration of structure and dynamics of surface organometallic catalysis Alexander Kolganov,Sana Bougueroua,Marie-Pierre Gaigeot,Matthew Conley,Evgeny Pidko Journal of Catalysis, 2026, 453, pp.116521. ⟨10.1016/j.jcat.2025.116521⟩ Article dans une revue hal-05410802v1
Surface charge pattern: Impact on vibrational spectroscopy and physics of charged interfaces Wanlin Chen,Marie-Pierre Gaigeot,Simone Pezzotti Physical Review Research, 2025, 7 (3), pp.033207. ⟨10.1103/gtw7-xc2k⟩ Article dans une revue hal-05421347v1
Surface Speciation of α-Al 2 O 3 (11̅02) in Contact with Liquid Water Louis Potier,Simone Pezzotti,Marie-Pierre Gaigeot,Álvaro Cimas Journal of Physical Chemistry C, 2025, 129 (12), pp.5990-6002. ⟨10.1021/acs.jpcc.4c08714⟩ Article dans une revue hal-05336374v1
Surface charge pattern: Impact on vibrational spectroscopy and physics of charged interfaces Wanlin Chen,Marie-Pierre Gaigeot,Simone Pezzotti Physical Review Research, 2025, 7 (3), pp.033207. ⟨10.1103/gtw7-xc2k⟩ Article dans une revue hal-05336379v1
From Grotthuss Transfer to Conductivity: Machine Learning Molecular Dynamics of Aqueous KOH V. Jelle Lagerweij,Sana Bougueroua,Parsa Habibi,Poulumi Dey,Marie-Pierre Gaigeotet al. Journal of Physical Chemistry B, 2025, 129 (24), pp.6093-6099. ⟨10.1021/acs.jpcb.5c03199⟩ Article dans une revue hal-05333708v1
Unconventional structural evolution of an oxide surface in water unveiled by in situ sum-frequency spectroscopy Xiaoqun Li,Flavio Brigiano,Simone Pezzotti,Xinyi Liu,Wanlin Chenet al. Nature Chemistry, 2024, ⟨10.1038/s41557-024-01658-y⟩ Article dans une revue hal-04829586v1
Topological graphs: a review of some of our achievements and perspectives in physical chemistry and homogeneous catalysis Sana Bougueroua,Ylène Aboulfath,Alvaro Cimas,Ali Hashemi,Evgeny A. Pidkoet al. Comptes Rendus. Chimie, 2024, 27 (S5), pp.1-23. ⟨10.5802/crchim.317⟩ Article dans une revue (article de synthèse) hal-04829519v1
Wetting of a Dynamically Patterned Surface Is a Time-Dependent Matter Wanlin Chen,Ondřej Kroutil,Milan Předota,Simone Pezzotti,Marie-Pierre Gaigeot Journal of Physical Chemistry B, 2024, 128 (48), pp.11914 - 11923. ⟨10.1021/acs.jpcb.4c05163⟩ Article dans une revue hal-05421419v1
Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules Ylène Aboulfath,Dominique Barth,Sana Bougueroua,Alvaro Cimas,Marie Pierre Gaigeot Journal of Chemical Theory and Computation, 2024, 20 (3), pp.1019-1035. ⟨10.1021/acs.jctc.3c01031⟩ Article dans une revue hal-04683931v1
Unconventional structural evolution of an oxide surface in water unveiled by in situ sum-frequency spectroscopy Xiaoqun Li,Flavio S Brigiano,Simone Pezzotti,Xinyi Liu,Wanlin Chenet al. Nature Chemistry, 2024, 17 (2), pp.198-203. ⟨10.1038/s41557-024-01658-y⟩ Article dans une revue hal-05421409v1
A simplified method for theoretical sum frequency generation spectroscopy calculation and interpretation: The “pop model” Wanlin Chen,Dorian Louaas,Flavio Siro Brigiano,Simone Pezzotti,Marie-Pierre Gaigeot The Journal of Chemical Physics, 2024, 161 (14), ⟨10.1063/5.0231540⟩ Article dans une revue hal-04829557v1
Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials Sana Bougueroua,Alexander Kolganov,Chloé Helain,Coralie Zens,Dominique Barthet al. Physical Chemistry Chemical Physics, 2024, ⟨10.1039/d4cp02764g⟩ Article dans une revue hal-04829670v1
Ultrafast fragmentation of highly-excited doubly-ionized deoxyribose: role of the liquid water environment Marie-Anne Hervé Du Penhoat,Alexandre Souchaud,Aashini Rajpal,Rodolphe Vuilleumier,Marie-Pierre Gaigeotet al. Physical Chemistry Chemical Physics, 2024, 26 (21), pp.15693-15704. ⟨10.1039/d4cp00489b⟩ Article dans une revue hal-04690728v1
Unraveling Aqueous Alcohol Freezing : new theoretical tools from graph theory to extract molecular processes in MD simulations Rawan Abouhaidar,Bougueroua Sana,Denis Duflot,Gaigeot Marie-Pierre,Barbara Wyslouzilet al. Faraday Discussions, 2024, 258, pp.396-418. ⟨10.1039/D4FD00165F⟩ Article dans une revue hal-04761917v1
Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa Sana Bougueroua,Marie Bricage,Ylène Aboulfath,Dominique Barth,Marie Pierre Gaigeot Molecules, 2023, 28 (7), pp.2892. ⟨10.3390/molecules28072892⟩ Article dans une revue hal-04122841v1
Oxide– and Silicate–Water Interfaces and Their Roles in Technology and the Environment José Leobardo Bañuelos,Eric Borguet,Gordon Brown,Randall Cygan,James Deyoreoet al. Chemical Reviews, 2023, 123 (10), pp.6413-6544. ⟨10.1021/acs.chemrev.2c00130⟩ Article dans une revue hal-04232987v1
HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts Ali Hashemi,Sana Bougueroua,Marie-Pierre Gaigeot,Evgeny Pidko Journal of Chemical Information and Modeling, 2023, ⟨10.1021/acs.jcim.3c00660⟩ Article dans une revue hal-04233008v1
Algorithmic graph theory for post-processing molecular dynamics trajectories Sana Bougueroua,Ylène Aboulfath,Dominique Barth,Marie-Pierre Gaigeot Molecular Physics, 2023, 121 (7-8), ⟨10.1080/00268976.2022.2162456⟩ Article dans une revue hal-04232973v1
Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling Andrei Zviagin,Alvaro Cimas,Marie-Pierre Gaigeot,Oleg Boyarkin Journal of Physical Chemistry A, 2023, 127 (22), pp.4832-4837. ⟨10.1021/acs.jpca.3c02023⟩ Article dans une revue hal-04233014v1
On the Trail of Molecular Hydrophilicity and Hydrophobicity at Aqueous Interfaces Wanlin Chen,Stephanie Sanders,Burak Özdamar,Dorian Louaas,Poul Petersenet al. Journal of Physical Chemistry Letters, 2023, 14 (5), pp.1301-1309. ⟨10.1021/acs.jpclett.2c03300⟩ Article dans une revue hal-04232945v1
Second-Harmonic Generation Provides Insight into the Screening Response of the Liquid Water Interface Kamal Ray,Aditya Limaye,Ka Chon Ng,Ankur Saha,Sucheol Shinet al. Journal of Physical Chemistry C, 2023, 127 (30), pp.14949-14961. ⟨10.1021/acs.jpcc.3c02605⟩ Article dans une revue hal-04748045v1
ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis Ali Hashemi,Sana Bougueroua,Marie-Pierre Gaigeot,Evgeny Pidko Journal of Chemical Theory and Computation, 2022, 18 (12), pp.7470-7482. ⟨10.1021/acs.jctc.2c00404⟩ Article dans une revue hal-03983024v1
Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer Mahnaz Azimzadeh Sani,Nicholas Pavlopoulos,Simone Pezzotti,Alessandra Serva,Paolo Cignoniet al. Angewandte Chemie International Edition, 2022, 61 (5), ⟨10.1002/anie.202112679⟩ Article dans une revue hal-03641571v1
Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies Simone Pezzotti,Alessandra Serva,Federico Sebastiani,Flavio Siro Brigiano,Daria Ruth Galimbertiet al. Journal of Physical Chemistry Letters, 2021, 12 (15), pp.3827-3836. ⟨10.1021/acs.jpclett.1c00257⟩ Article dans une revue hal-03641892v1
Some opinions on MD-based vibrational spectroscopy of gas phase molecules and their assembly: An overview of what has been achieved and where to go Marie-Pierre Gaigeot Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2021, 260, pp.119864. ⟨10.1016/j.saa.2021.119864⟩ Article dans une revue hal-03641885v1
Stripping away ion hydration shells in electrical double-layer formation: Water networks matter Serena Alfarano,Simone Pezzotti,Christopher Stein,Zhou Lin,Federico Sebastianiet al. Proceedings of the National Academy of Sciences of the United States of America, 2021, 118 (47), pp.e2108568118. ⟨10.1073/pnas.2108568118⟩ Article dans une revue hal-03466567v1
Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization Fabrizio Creazzo,Simone Pezzotti,Sana Bougueroua,Alessandra Serva,Jirí Sponeret al. Physical Chemistry Chemical Physics, 2020, ⟨10.1039/C9CP06970D⟩ Article dans une revue hal-02568032v1
Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces Aashish Tuladhar,Shalaka Dewan,Simone Pezzotti,Flavio Siro Brigiano,Fabrizio Creazzoet al. Journal of the American Chemical Society, 2020, 142 (15), pp.6991-7000. ⟨10.1021/jacs.9b13273⟩ Article dans une revue hal-02568039v1
Gas-Phase Infrared Spectroscopy of Neutral Peptides: Insights from the Far-IR and THz Domain Sjors Bakels,Marie-Pierre Gaigeot,Anouk Rijs Chemical Reviews, 2020, 120 (7), pp.3233-3260. ⟨10.1021/acs.chemrev.9b00547⟩ Article dans une revue hal-02959958v1
The contribution of surfaces to the Raman spectrum of snow Ettore Maggiore,Daria Galimberti,Matteo Tommasini,Marie-Pierre Gaigeot,Paolo Ossi Applied Surface Science, 2020, 515, pp.146029. ⟨10.1016/j.apsusc.2020.146029⟩ Article dans une revue hal-02959965v1
Phase-Sensitive Vibrational SFG Spectra from Simple Classical Force Field Molecular Dynamics Simulations Ondřej Kroutil,Simone Pezzotti,Marie-Pierre Gaigeot,Milan Předota Journal of Physical Chemistry C, 2020, 124 (28), pp.15253-15263. ⟨10.1021/acs.jpcc.0c03576⟩ Article dans une revue hal-02959974v1
Wrapping Up Hydrophobic Hydration: Locality Matters V. Conti Nibali,S. Pezzotti,F. Sebastiani,D. Galimberti,G. Schwaabet al. Journal of Physical Chemistry Letters, 2020, 11 (12), pp.4809-4816. ⟨10.1021/acs.jpclett.0c00846⟩ Article dans une revue hal-02959973v1
Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface Simone Pezzotti,Daria Ruth Galimberti,Marie-Pierre Gaigeot Physical Chemistry Chemical Physics, 2019, 21 (40), pp.22188-22202. ⟨10.1039/C9CP02766A⟩ Article dans une revue hal-02572341v1
DFT-MD of the (110)-Co&lt;sub&gt;3&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt; cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment Fabrizio Creazzo,Daria Ruth Galimberti,Simone Pezzotti,Marie-Pierre Gaigeot The Journal of Chemical Physics, 2019, 150 (4), pp.041721. ⟨10.1063/1.5053729⟩ Article dans une revue hal-02104556v1
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 Daria Galimberti,Sana Bougueroua,Jerome Mahé,Matteo Tommasini,Anouk Rijset al. Faraday Discussions, 2019, 217 (67-97), ⟨10.1039/C8FD00211H⟩ Article dans une revue hal-02082493v1
Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study Yuan Fang,Dominika Lesnicki,Kristin Wall,Marie-Pierre Gaigeot,Marialore Sulpiziet al. Journal of Physical Chemistry A, 2019, 123 (5), pp.983-991. ⟨10.1021/acs.jpca.8b10224⟩ Article dans une revue hal-02571929v1
Ab Initio Molecular Dynamics Simulations to Interpret the Molecular Fragmentation Induced in Deoxyribose by Synchrotron Soft X-Rays Marie-Anne Hervé Du Penhoat,Anis Hamila,Marie-Pierre Gaigeot,Rodolphe Vuilleumier,Kentaro Fujiiet al. Quantum Beam Science, 2019, 3 (4), pp.24. ⟨10.3390/qubs3040024⟩ Article dans une revue hal-02959976v1
Interactions of aggregating peptides probed by IR-UV action spectroscopy Sjors Bakels,Eline m. Meijer,Mart Greuell,Sebastiaan Porskamp,George Rouwhorstet al. Faraday Discussions, 2019, 217, pp.322-341. ⟨10.1039/C8FD00208H⟩ Article dans une revue hal-02572234v1
Influence of argon and D&lt;sub&gt;2&lt;/sub&gt; tagging on the hydrogen bond network in Cs&lt;sup&gt;+&lt;/sup&gt;(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;3&lt;/sub&gt;; kinetic trapping below 40 K Tim K. Esser,Harald Knorke,Flavio Siro-Brigiano,Daria Ruth Galimberti,Knut R. Asmiset al. Physical Chemistry Chemical Physics, 2018, 20 (45), pp.28476-28486. ⟨10.1039/C8CP06020G⟩ Article dans une revue hal-02110442v1
Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation Marie-Anne Hervé Du Penhoat,Nely Rodríguez Moraga,Marie-Pierre Gaigeot,Rodolphe Vuilleumier,Ivano Tavernelliet al. Journal of Physical Chemistry A, 2018, 122 (24), pp.5311-5320. ⟨10.1021/ACS.JPCA.8B04787⟩ Article dans une revue hal-02110437v1
Molecular hydrophobicity at a macroscopically hydrophilic surface Jenée D. Cyran,Michael A. Donovan,Doris Vollmer,Flavio Siro Brigiano,Simone Pezzottiet al. Proceedings of the National Academy of Sciences of the United States of America, 2018, 116 (5), pp.1520-1525. ⟨10.1073/PNAS.1819000116⟩ Article dans une revue hal-02110446v1
Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interface Alessandra Serva,Simone Pezzotti,Sana Bougueroua,Daria Ruth Galimberti,Marie-Pierre Gaigeot Journal of Molecular Structure, 2018, 1165, pp.71-78. ⟨10.1016/j.molstruc.2018.03.074⟩ Article dans une revue istex hal-02082460v1
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-Tarifaet al. Radiation Research, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩ Article dans une revue hal-02104384v1
2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations Simone Pezzotti,Alessandra Serva,Marie-Pierre Gaigeot The Journal of Chemical Physics, 2018, 148 (17), pp.174701. ⟨10.1063/1.5018096⟩ Article dans une revue hal-02110445v1
What the Diffuse Layer (DL) Reveals in Non-Linear SFG Spectroscopy Simone Pezzotti,Daria Galimberti,Y. Shen,Marie-Pierre Gaigeot Minerals, 2018, 8 (7), pp.305. ⟨10.3390/MIN8070305⟩ Article dans une revue hal-02110452v1
Graph theory for automatic structural recognition in molecular dynamics simulations S. Bougueroua,Riccardo Spezia,S. Pezzotti,S. Vial,F. Quessetteet al. The Journal of Chemical Physics, 2018, 149 (18), pp.184102. ⟨10.1063/1.5045818⟩ Article dans une revue hal-03967341v1
Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear &lt;em&gt;χ&lt;/em&gt;&lt;sup&gt;(2)&lt;/sup&gt;(&lt;em&gt;ω&lt;/em&gt;) SFG signals at charged interfaces, including &lt;em&gt;χ&lt;/em&gt;&lt;sup&gt;(3)&lt;/sup&gt;(&lt;em&gt;ω&lt;/em&gt;) contributions Simone Pezzotti,Daria Ruth Galimberti,Y. Ron Shen,Marie-Pierre Gaigeot Physical Chemistry Chemical Physics, 2018, 20 (7), pp.5190-5199. ⟨10.1039/C7CP06110B⟩ Article dans une revue hal-02110441v1
Fingerprints of inter- and intramolecular hydrogen bonding in saligenin–water clusters revealed by mid- and far-infrared spectroscopy Daniël J. Bakker,Arghya Dey,Daniel P. Tabor,Qin Ong,Jérôme Mahéet al. Physical Chemistry Chemical Physics, 2017, 19 (31), pp.20343-20356. ⟨10.1039/C7CP01951C⟩ Article dans une revue hal-02110173v1
Mapping gas phase dipeptide motions in the far-infrared and terahertz domain Jérôme Mahé,Daniël J. Bakker,Sander Jaeqx,Anouk M. Rijs,Marie-Pierre Gaigeot Physical Chemistry Chemical Physics, 2017, 19 (21), pp.13778-13787. ⟨10.1039/C7CP00369B⟩ Article dans une revue hal-02110172v1
2D H-Bond Network as the Topmost Skin to the Air–Water Interface Simone Pezzotti,Daria Ruth Galimberti,Marie-Pierre Gaigeot Journal of Physical Chemistry Letters, 2017, 8 (13), pp.3133-3141. ⟨10.1021/ACS.JPCLETT.7B01257⟩ Article dans une revue hal-02110171v1
Combining Static and Dynamical Approaches for Infrared Spectra Calculations of Gas Phase Molecules and Clusters Daria R. Galimberti,Alberto Milani,Matteo Tommasini,Chiara Castiglioni,Marie-Pierre Gaigeot Journal of Chemical Theory and Computation, 2017, 13 (8), pp.3802-3813. ⟨10.1021/ACS.JCTC.7B00471⟩ Article dans une revue hal-02110169v1
&lt;em&gt;Static&lt;/em&gt; vs &lt;em&gt;dynamic&lt;/em&gt; DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF&lt;sub&gt;2&lt;/sub&gt;CF(CF&lt;sub&gt;3&lt;/sub&gt;)OCF&lt;sub&gt;2&lt;/sub&gt;CH&lt;sub&gt;3&lt;/sub&gt;) liquid as a test case Daria Ruth Galimberti,Alberto Milani,Marie-Pierre Gaigeot,Stefano Radice,Claudio Tonelliet al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2017, 183, pp.195-203. ⟨10.1016/J.SAA.2017.04.013⟩ Article dans une revue hal-02110167v1
Anharmonic, dynamic and functional level effects in far-infrared spectroscopy: Phenol derivatives Daniël J. Bakker,Qin Ong,Arghya Dey,Jérôme Mahé,Marie-Pierre Gaigeotet al. Journal of Molecular Spectroscopy, 2017, 342, pp.4-16. ⟨10.1016/J.JMS.2017.02.004⟩ Article dans une revue hal-02110165v1
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 Wolkeet al. Physical Chemistry Chemical Physics, 2016, 18 (38), pp.26743-26754. ⟨10.1039/c6cp05217g⟩ Article dans une revue hal-01386215v1
Electrolytes at the Hydroxylated (0001) α-Quartz/Water Interface: Location and Structural Effects on Interfacial Silanols by DFT-Based MD Morgane Pfeiffer-Laplaud,Marie-Pierre Gaigeot Journal of Physical Chemistry C, 2016, 120 (26), pp.14034-14047. ⟨10.1021/acs.jpcc.6b01819⟩ Article dans une revue hal-02065251v1
p&lt;i&gt;K&lt;/i&gt;&lt;sub&gt;a&lt;/sub&gt; at Quartz/Electrolyte Interfaces Morgane Pfeiffer-Laplaud,Marie-Pierre Gaigeot,Marialore Sulpizi Journal of Physical Chemistry Letters, 2016, 7 (16), pp.3229-3234. ⟨10.1021/acs.jpclett.6b01422⟩ Article dans une revue hal-02065252v1
Water orientation and hydrogen-bond structure at the fluorite/water interface Rémi Khatib,Ellen H. G. Backus,Mischa Bonn,María-José Perez-Haro,Marie-Pierre Gaigeotet al. Scientific Reports, 2016, 6 (1), pp.24287. ⟨10.1038/srep24287⟩ Article dans une revue hal-02065254v1
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
Adsorption of Singly Charged Ions at the Hydroxylated (0001) α-Quartz/Water Interface Morgane Pfeiffer-Laplaud,Marie-Pierre Gaigeot Journal of Physical Chemistry C, 2016, 120 (9), pp.4866-4880. ⟨10.1021/acs.jpcc.5b10947⟩ Article dans une revue hal-02065250v1
Infrared Predissociation Vibrational Spectroscopy of Li&lt;sup&gt;+&lt;/sup&gt;(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;3–4&lt;/sub&gt;Ar&lt;sub&gt;0,1&lt;/sub&gt; Reanalyzed Using Density Functional Theory Molecular Dynamics Vincent Brites,J. M. Lisy,Marie-Pierre Gaigeot Journal of Physical Chemistry A, 2015, 119 (11), pp.2468-2474. ⟨10.1021/jp508699m⟩ Article dans une revue hal-02065099v1
Dynamics and thermodynamics of decay in charged clusters Mark A. Miller,David A. Bonhommeau,Christian P. Moerland,Sarah J. Gray,Marie-Pierre Gaigeot Molecular Physics, 2015, 113 (17-18), pp.2428-2434. ⟨10.1080/00268976.2015.1037805⟩ Article dans une revue hal-02065100v1
Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species. Vincent Brites,Alvaro Cimas,Riccardo Spezia,Nicolas Sieffert,J.T. Lisyet al. Journal of Chemical Theory and Computation, 2015, 11 (3), pp.871-883. ⟨10.1021/ct5008197⟩ Article dans une revue hal-01219481v1
Investigation of the fragmentation of core-ionised deoxyribose: a study as a function of the tautomeric form Marie-Anne Hervé Du Penhoat,Krishna Kamol Ghose,Marie-Pierre Gaigeot,Rodolphe Vuilleumier,Kentaro Fujiiet al. Physical Chemistry Chemical Physics, 2015, 17 (48), pp.32375-32383. ⟨10.1039/c5cp05196g⟩ Article dans une revue hal-01271323v1
Bimodal Acidity at the Amorphous Silica/Water Interface Morgane Pfeiffer-Laplaud,Dominique Costa,Frederik Tielens,Marie-Pierre Gaigeot,Marialore Sulpizi Journal of Physical Chemistry C, 2015, 119 (49), pp.27354-27362. ⟨10.1021/acs.jpcc.5b02854⟩ Article dans une revue hal-01275046v1
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
Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations M-P Gaigeot,M Sulpizi Journal of Physics: Condensed Matter, 2014, 26 (24), pp.240301. ⟨10.1088/0953-8984/26/24/240301⟩ Article dans une revue hal-02112311v1
MDMC&lt;sup&gt;2&lt;/sup&gt;: A molecular dynamics code for investigating the fragmentation dynamics of multiply charged clusters David A. Bonhommeau,Marie-Pierre Gaigeot Computer Physics Communications, 2014, 185 (2), pp.684-694. ⟨10.1016/J.CPC.2013.10.015⟩ Article dans une revue istex hal-02112306v1
Density functional theory across chemistry, physics and biology T. Van Mourik,M. Buhl,M.-P. Gaigeot Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2014, 372 (2011), pp.2012.0488. ⟨10.1098/RSTA.2012.0488⟩ Article dans une revue hal-02112308v1
First and second deprotonation of H&lt;sub&gt;2&lt;/sub&gt;SO&lt;sub&gt;4&lt;/sub&gt; on wet hydroxylated (0001) α-quartz Garold Murdachaew,Marie-Pierre Gaigeot,Lauri Halonen,R. Benny Gerber Physical Chemistry Chemical Physics, 2014, 16 (40), pp.22287-22298. ⟨10.1039/C4CP02752C⟩ Article dans une revue hal-02112316v1
A RRKM study and DFT assessment on gas-phase fragmentation of Formamide-M&lt;sup&gt;2+&lt;/sup&gt; (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
Gas-Phase Peptide Structures Unraveled by Far-IR Spectroscopy: Combining IR-UV Ion-Dip Experiments with Born-Oppenheimer Molecular Dynamics Simulations Sander Jaeqx,Jos Oomens,Alvaro Cimas,Marie-Pierre Gaigeot,Anouk M. Rijs Angewandte Chemie International Edition, 2014, 53 (14), pp.3663-3666. ⟨10.1002/ANIE.201311189⟩ Article dans une revue istex hal-02112310v1
High energy conformers of M&lt;sup&gt;+&lt;/sup&gt;(APE)(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;0–1&lt;/sub&gt;Ar&lt;sub&gt;0–1&lt;/sub&gt; clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopy V. Brites,A. L. Nicely,N. Sieffert,M.-P. Gaigeot,J. M. Lisy Physical Chemistry Chemical Physics, 2014, 16 (26), pp.13086-13095. ⟨10.1039/c4cp01275e⟩ Article dans une revue hal-01652196v1
The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder Alvaro Cimas,Frederik Tielens,Marialore Sulpizi,Marie-Pierre Gaigeot,Dominique Costa Journal of Physics: Condensed Matter, 2014, 26 (24), pp.244106. ⟨10.1088/0953-8984/26/24/244106⟩ Article dans une revue hal-01275064v1
Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase Pablo López-Tarifa,Marie-Anne Hervé Du Penhoat,Rodophe Vuilleumier,Marie-Pierre Gaigeot,Ursula Rothlisbergertet al. Open Physics, 2014, 12 (2), pp.97-102. ⟨10.2478/s11534-014-0428-0⟩ Article dans une revue hal-00982119v1
O–H anharmonic vibrational motions in Cl&lt;sup&gt;−&lt;/sup&gt;⋯(CH&lt;sub&gt;3&lt;/sub&gt;OH)&lt;sub&gt;1−2&lt;/sub&gt; ionic clusters. Combined IRPD experiments and AIMD simulations Jordan P. Beck,Alvaro Cimas,James M. Lisy,Marie-Pierre Gaigeot Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2014, 119, pp.12-17. ⟨10.1016/J.SAA.2013.05.073⟩ Article dans une revue hal-02112305v1
Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis M. A. Hervé Du Penhoat,P. López-Tarifa,K. K. Ghose,Y. Jeanvoine,M. P. Gaigeotet al. Journal of Molecular Modeling, 2014, 20, pp.2221. ⟨10.1007/s00894-014-2221-9⟩ Article dans une revue hal-01053090v1
Distinguishing isobaric phosphated and sulfated carbohydrates by coupling of mass spectrometry with gas phase vibrational spectroscopy. Baptiste Schindler,Janhavi Joshi,Abdul-Rahman Allouche,Daniel Simon,Stéphane Chambertet al. Physical Chemistry Chemical Physics, 2014, 16 (40), pp.22131-22138. ⟨10.1039/C4CP02898H⟩ Article dans une revue hal-01407397v1
Ultrafast nonadiabatic fragmentation dynamics of biomolecules Pablo López-Tarifa,Dariusz Grzegorz Piekarski,Estefanía Rossich,Marie-Anne Hervé Du Penhoat,Rodolphe Vuilleumieret al. Journal of Physics: Conference Series, 2014, 488, pp.012037. ⟨10.1088/1742-6596/488/1/012037⟩ Article dans une revue hal-01053093v1
MCMC2 (version 1.1): A Monte Carlo code for multiply-charged clusters David Bonhommeau,Marius Lewerenz,Marie-Pierre Gaigeot Computer Physics Communications, 2014, 185 (3), pp.1188-1191. ⟨10.1016/j.cpc.2013.09.026⟩ Article dans une revue hal-01078652v1
Formation of the OOH radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics T. Ribeiro,A. Motta,P. Marcus,M.-P. Gaigeot,X. Lopezet al. Journal of Inorganic Biochemistry, 2013, 128, pp.164-173. ⟨10.1016/J.JINORGBIO.2013.07.024⟩ Article dans une revue istex hal-02112576v1
Ultrafast damage following radiation-induced oxidation of uracil in aqueous solution Pablo Lopez-Tarifa,Marie-Pierre Gaigeot,Rodolphe Vuilleumier,Vano Tavernelli,Manuel Alcamiet al. Angewandte Chemie International Edition, 2013, 52 (11), pp.3160 -3163. ⟨10.1002/anie.201208038⟩ Article dans une revue istex hal-01053097v1
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 Salpinet al. International Journal of Mass Spectrometry, 2013, 334, pp.27-37. ⟨10.1016/j.ijms.2012.10.005⟩ Article dans une revue hal-00796104v1
Anharmonic vibrations of N–H in Cl&lt;sup&gt;−&lt;/sup&gt;(&lt;em&gt;N&lt;/em&gt;-methylacetamide)&lt;sub&gt;1&lt;/sub&gt;(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;0–2&lt;/sub&gt;Ar&lt;sub&gt;2&lt;/sub&gt; cluster ions. Combined IRPD experiments and BOMD simulations Jordan P. Beck,Marie-Pierre Gaigeot,James M. Lisy Physical Chemistry Chemical Physics, 2013, 15 (39), pp.16736-16745. ⟨10.1039/C3CP52418C⟩ Article dans une revue hal-02112571v1
Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations Marialore Sulpizi,Mathieu Salanne,Michiel Sprik,Marie-Pierre Gaigeot Journal of Physical Chemistry Letters, 2013, 4 (1), pp.83-87. ⟨10.1021/JZ301858G⟩ Article dans une revue hal-02112583v1
Dissociation of HCl into Ions on Wet Hydroxylated (0001) α-Quartz Garold Murdachaew,Marie-Pierre Gaigeot,Lauri Halonen,R. Benny Gerber Journal of Physical Chemistry Letters, 2013, 4 (20), pp.3500-3507. ⟨10.1021/JZ4017969⟩ Article dans une revue hal-02112574v1
Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations Nicolas Sieffert,Michael Bühl,Marie-Pierre Gaigeot,Carole A. Morrison Journal of Chemical Theory and Computation, 2013, 9 (1), pp.106 - 118. ⟨10.1021/ct300784x⟩ Article dans une revue hal-01652828v1
MCMC&lt;sup&gt;2&lt;/sup&gt; : A Monte Carlo code for multiply-charged clusters David A. Bonhommeau,Marie-Pierre Gaigeot Computer Physics Communications, 2013, 184 (3), pp.873-884. ⟨10.1016/J.CPC.2012.10.023⟩ Article dans une revue istex hal-02112581v1
Collision induced dissociation of doubly-charged ions : Coulomb explosion vs neutral loss in [Ca(urea)]&lt;sup&gt;2+&lt;/sup&gt; gas phase unimolecular reactivity via chemical dynamics simulations. Riccardo Spezia,Alvaro Cimas,Marie-Pierre Gaigeot,Jean-Yves Salpin,Kihyung Songet al. Physical Chemistry Chemical Physics, 2012, 14 (33), pp.11724-11736. ⟨10.1039/C2CP41379E⟩ Article dans une revue hal-00733882v1
Charge localization in multiply charged clusters and their electrical properties: Some insights into electrospray droplets David Bonhommeau,Riccardo Spezia,Marie-Pierre Gaigeot The Journal of Chemical Physics, 2012, 136 (18), pp.184503. ⟨10.1063/1.4705754⟩ Article dans une revue hal-00733877v1
Structure and stability of charged clusters Marc A. Miller,David Bonhommeau,Christopher J. Heard,Yuyoung Shin,Riccardo Speziaet al. Journal of Physics: Condensed Matter, 2012, 24 (28), pp.284130. ⟨10.1088/0953-8984/24/28/284130⟩ Article dans une revue hal-00733879v1
Ultrafast non-adiabatic fragmentation dynamics of doubly charged uracil in gas and liquid phase P. López-Tarifa,Marie-Anne Hervé Du Penhoat,R. Vuilleumier,M.P. Gaigeot,I. Tavernelliet al. Journal of Physics: Conference Series, 2012, 388 (10), pp.102055. ⟨10.1088/1742-6596/388/10/102055⟩ Article dans une revue hal-00908690v1
Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin D. Bovi,A. Mezzetti,R. Vuilleumier,M.P. Gaigeot,B. Chazallonet al. Physical Chemistry Chemical Physics, 2011, 13 (47), pp.20954-20964. ⟨10.1039/C1CP21985E⟩ Article dans une revue hal-00653378v1
Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase P. Lopez-Tarifa,M.-A. Herve' Du Penhoat,R. Vuilleumier,M.-P. Gaigeot,I. Tavernelliet al. Physical Review Letters, 2011, 107 (2), pp.023202. ⟨10.1103/PhysRevLett.107.023202⟩ Article dans une revue hal-00617471v1
Collision Induced Dissocia- tion of Protonated Urea with N&lt;sub&gt;2&lt;/sub&gt; : 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 istex hal-00643086v1
Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: Direct and indirect effects M.-P. Gaigeot,P. Lopez-Tarifa,F. Martin,M. Alcami,R. Vuilleumieret al. Mutation Research - Reviews in Mutation Research, 2010, 704 (1-3), pp.45-53. ⟨10.1016/j.mrrev.2010.01.004⟩ Article dans une revue hal-00486137v1
Theoretical investigation of the ultrafast dissociation of core-ionized water and uracil molecules immersed in liquid water C.R. Stia,M.-P. Gaigeot,R. Vuilleumier,O.A. Fojon,M.-A. Herve Du Penhoatet al. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2010, 60, pp.77-83. ⟨10.1140/epjd/e2010-00013-0⟩ Article dans une revue istex hal-00525102v1
Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La&lt;sup&gt;3+&lt;/sup&gt; Cyril Terrier,Pierre Vitorge,Marie-Pierre Gaigeot,Riccardo Spezia,Rodolphe Vuilleumier The 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
Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine Alvaro Cimas,Philippe Maître,Gilles Ohanessian,Marie-Pierre Gaigeot Journal of Chemical Theory and Computation, 2009, 5 (9), pp.2388-2400. ⟨10.1021/ct900179d⟩ Article dans une revue hal-00528526v1
Ionization and fragmentation of water clusters by fast highly charged ions L. Adoui,A. Cassimi,B. Gervais,J.-P. Grandin,L. Guillaumeet al. Journal of Physics B: Atomic, Molecular and Optical Physics, 2009, 42, pp.075101. ⟨10.1088/0953-4075/42/7/075101⟩ Article dans une revue in2p3-00373737v1
Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations - Application to small peptides Marie-Pierre Gaigeot,Michael Martinez,Rodolphe Vuilleumier Molecular Physics, 2008, 105 (19-22), pp.2857-2878. ⟨10.1080/00268970701724974⟩ Article dans une revue hal-00513148v1
Solvation of Co(III)-Cysteinato 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 istex hal-00281244v1
Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis Ivano Tavernelli,Marie-Pierre Gaigeot,Rodolphe Vuilleumier,Carlos Stia,Marie-Anne Hervé Du Penhoatet al. ChemPhysChem, 2008, 9 (14), pp.2099-2103. ⟨10.1002/cphc.200800177⟩ Article dans une revue hal-00647036v1
A multi-scale ab initio theoretical study of the production of free radicals in swift ion tracks in liquid water M. P Gaigeot,R. Vuilleumier,C. Stia,M. E Galassi,R. Rivarolaet al. Journal of Physics B: Atomic, Molecular and Optical Physics, 2007, 40 (1), pp.1-12. ⟨10.1088/0953-4075/40/1/001⟩ Article dans une revue istex hal-00126252v1
Resonant Infrared Multiphoton Dissociation Spectroscopy of gas-phase protonated peptides. Experiments and Car-Parrinello Dynamics at 300°K. G. Grégoire,M.-P. Gaigeot,C. Marinica,J.-P. Schermann,C. Desfrançoiset al. Physical Chemistry Chemical Physics, 2007, 9, pp.3082. ⟨10.1039/b618094a⟩ Article dans une revue istex hal-00158339v1
Differentiation of the fucoidan bulding blocks sulfated l-fucose isomers by electrospray ionization mass spectrometry, hyphenated capillary electrophoresis and theoretical molecular calculations Bérangère Tissot,Jean-Yves Salpin,Michael Martinez,Marie-Pierre Gaigeot,Régis Daniel Carbohydrate Research, 2006, 341 (5), pp.598-609. ⟨10.1016/j.carres.2005.11.029⟩ Article dans une revue hal-00068637v1
Extracting effective normal modes from equilibrium dynamics at finite temperature. M. Martinez,M.-P. Gaigeot,D. Borgis,R. Vuilleumier The Journal of Chemical Physics, 2006, 125, pp.144106 Article dans une revue hal-00157618v1
An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line C. Bresson,C. Lamouroux,C. Sandre,M. Tabarant,N. Gaultet al. Biochimie, 2006, 88 (11), pp.1619-1629. ⟨10.1016/j.biochi.2006.09.003⟩ Article dans une revue istex in2p3-00129377v1
A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co&lt;sup&gt;2+&lt;/sup&gt; Riccardo Spezia,Magali Duvail,Pierre Vitorge,Thierry Cartailler,Jeanine Tortajadaet al. Journal of Physical Chemistry A, 2006, 110 (48), pp.13081-13088. ⟨10.1021/jp064688z⟩ Article dans une revue istex hal-00137636v1
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 istex hal-00137624v1
Ab-initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experiments C. Marinica,G. Grégoire,C. Desfrançois,D. Borgis,M.-P. Gaigeotet al. Journal of Physical Chemistry A, 2006, 110 (28), pp.8802-8810. ⟨10.1021/jp062114o⟩ Article dans une revue istex hal-00157663v1
Generating approximate Wigner distributions using Gaussian phase packets propagation in imaginary time. D. Borgis,M.-P. Gaigeot,C. Marinica Chemical Physics Letters, 2006, 423, pp.390-394 Article dans une revue hal-00157668v1
Proton transfer induced by Lead(II) in a Uracil nucleobase: a study based on quantum chemistry calculations Claudine Gutlé,Jean-Yves Salpin,Marie-Pierre Gaigeot,Thierry Cartailler,Jeanine Tortajada Journal of Physical Chemistry A, 2006, 110 (41), pp.11684-11694. ⟨10.1021/jp0621528⟩ Article dans une revue istex hal-00106819v1
Infrared spectroscopy of N-Methyl-Acetamide revisited by ab initio molecular dynamics simulations M.-P. Gaigeot,R. Vuilleumier,M. Sprik,D. Borgis Journal of Chemical Theory and Computation, 2005, 1, pp.772-789. ⟨10.1021/ct050029z⟩ Article dans une revue hal-00157370v1
Analysis of the structural and vibrational properties of RNA building blocks by means of neutron inelastic scattering and density functional theory calculations M.P. Gaigeot,N. Leulliot,M. Ghomi,H. Jobic,C. Coulombeauet al. Chemical Physics, 2000, 261, pp.217-237 Article dans une revue hal-00006964v1

Communication dans un congrès (5)

Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics D. Bovi,R. Spezia,A. Mezzetti,R. Vuilleumier,M.P. Gaigeotet al. 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 molecular dynamics D. Bovi,R. Spezia,A. Mezzetti,R. Vuilleumier,M.P. Gaigeotet al. 8th European Biophysics Congress, Aug 2011, Budapest, Hungary Communication dans un congrès hal-00641853v1
Vibrational spectroscopy of biomolecules by mixed Quantum/Classical Moleular Dynamics D. Bovi,R. Spezia,A. Mezzetti,R. Vuilleumier,M.P. Gaigeotet al. 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 Gaigeotet al. 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

Poster de conférence (5)

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-Gagoet al. 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 Scuderiet al. 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 Scuderiet al. Gordon Research Conference : Biological molecules in the gas phase, 2007, Bates College, Lewinston (ME), United States Poster de conférence hal-00166789v1
Caractérisation structurale du fucoïdane par spectrométrie de masse avec ionisation par électrospray et différenciation des isomères de fucoses sulfatés par MS/MS Régis Daniel,Bérangère Tissot,L. Chevolot,M. Carrascal,Joaquin Abianet al. 21èmes journées du Groupe Français des Glucides, 2006, Le Croisic, France. 2006 Poster de conférence hal-00069837v1
Différentiation des isomeres de position du L-fucose sulfaté par spectrometrie de masse en tandem et couplage à l'electrophorèse capillaire Bérangère Tissot,Jean-Yves Salpin,Jeanine Tortajada,Marie-Pierre Gaigeot,Michael Martinezet al. 21èmes Journées Françaises de Spectrométrie de Masse, 2004, Strasbourg, France. 2004 Poster de conférence hal-00069117v1

Chapitre d'ouvrage (5)

Direct Dynamics for Vibrational Spectroscopy: From Large Molecules in the Gas Phase to the Condensed Phase Sana Bougueroua,Vladimir Chantitch,Wanlin Chen,Simone Pezzotti,Marie-Pierre Gaigeot Vibrational Dynamics of Molecules, WORLD SCIENTIFIC, pp.416-516, 2022, ⟨10.1142/9789811237911_0011⟩ Chapitre d'ouvrage hal-03983012v1
Thermodynamics of 5-Bromouracil Tautomerization From First-Principles Molecular Dynamics Simulations Jenée Cyran,Michael Donovan,Doris Vollmer,Flavio Siro Brigiano,Simone Pezzottiet al. Elsevier, 116 (5), pp.109-128, 2019, ⟨10.1016/bs.aiq.2018.05.001⟩ Chapitre d'ouvrage hal-02572267v1
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 Speziaet al. 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
Multiple ionization processes related to irradiation of biological tissue. M.-E. Galassi,R. Rivarola,M.-P. Gaigeot,B. Gervais,M. Beuveet al. Photonic, Electronic and Atomic Collisions-Proceedings of XXIV ICPEAC, World Scientific Publishing Co. Pte. Ltd., Singapore, 2006 Chapitre d'ouvrage hal-00158242v1