MG

Marie-Pierre GAIGEOT

124
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Publications

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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. Pidko et al.
Comptes Rendus. Chimie, 2024, 27 (S5), pp.1-23. ⟨10.5802/crchim.317⟩
Article dans une revue (article de synthèse) hal-04829519 v1

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 Chen et al.
Nature Chemistry, 2024, ⟨10.1038/s41557-024-01658-y⟩
Article dans une revue hal-04829586 v1

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-04683931 v1

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-04829557 v1

Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials

Sana Bougueroua , Alexander Kolganov , Chloé Helain , Coralie Zens , Dominique Barth et al.
Physical Chemistry Chemical Physics, 2024, ⟨10.1039/d4cp02764g⟩
Article dans une revue hal-04829670 v1

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 Wyslouzil et al.
Faraday Discussions, In press, ⟨10.1039/D4FD00165F⟩
Article dans une revue hal-04761917 v1

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 Gaigeot et al.
Physical Chemistry Chemical Physics, 2024, 26 (21), pp.15693-15704. ⟨10.1039/d4cp00489b⟩
Article dans une revue hal-04690728 v1

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-04233008 v1
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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-04122841 v1

Oxide– and Silicate–Water Interfaces and Their Roles in Technology and the Environment

José Leobardo Bañuelos , Eric Borguet , Gordon Brown , Randall Cygan , James Deyoreo et al.
Chemical Reviews, 2023, 123 (10), pp.6413-6544. ⟨10.1021/acs.chemrev.2c00130⟩
Article dans une revue hal-04232987 v1

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-04232973 v1

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-04233014 v1

On the Trail of Molecular Hydrophilicity and Hydrophobicity at Aqueous Interfaces

Wanlin Chen , Stephanie Sanders , Burak Özdamar , Dorian Louaas , Poul Petersen et al.
Journal of Physical Chemistry Letters, 2023, 14 (5), pp.1301-1309. ⟨10.1021/acs.jpclett.2c03300⟩
Article dans une revue hal-04232945 v1

Second-Harmonic Generation Provides Insight into the Screening Response of the Liquid Water Interface

Kamal Ray , Aditya Limaye , Ka Chon Ng , Ankur Saha , Sucheol Shin et al.
Journal of Physical Chemistry C, 2023, 127 (30), pp.14949-14961. ⟨10.1021/acs.jpcc.3c02605⟩
Article dans une revue hal-04748045 v1

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-03983024 v1

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 Cignoni et al.
Angewandte Chemie International Edition, 2022, 61 (5), ⟨10.1002/anie.202112679⟩
Article dans une revue hal-03641571 v1

Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies

Simone Pezzotti , Alessandra Serva , Federico Sebastiani , Flavio Siro Brigiano , Daria Ruth Galimberti et al.
Journal of Physical Chemistry Letters, 2021, 12 (15), pp.3827-3836. ⟨10.1021/acs.jpclett.1c00257⟩
Article dans une revue hal-03641892 v1
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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-03641885 v1
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Stripping away ion hydration shells in electrical double-layer formation: Water networks matter

Serena Alfarano , Simone Pezzotti , Christopher Stein , Zhou Lin , Federico Sebastiani et 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-03466567 v1

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-02959965 v1

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-02959974 v1

Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization

Fabrizio Creazzo , Simone Pezzotti , Sana Bougueroua , Alessandra Serva , Jirí Sponer et al.
Physical Chemistry Chemical Physics, 2020, ⟨10.1039/C9CP06970D⟩
Article dans une revue hal-02568032 v1

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-02959958 v1

Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces

Aashish Tuladhar , Shalaka Dewan , Simone Pezzotti , Flavio Siro Brigiano , Fabrizio Creazzo et al.
Journal of the American Chemical Society, 2020, 142 (15), pp.6991-7000. ⟨10.1021/jacs.9b13273⟩
Article dans une revue hal-02568039 v1

Wrapping Up Hydrophobic Hydration: Locality Matters

V. Conti Nibali , S. Pezzotti , F. Sebastiani , D. Galimberti , G. Schwaab et al.
Journal of Physical Chemistry Letters, 2020, 11 (12), pp.4809-4816. ⟨10.1021/acs.jpclett.0c00846⟩
Article dans une revue hal-02959973 v1

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 Rijs et al.
Faraday Discussions, 2019, 217 (67-97), ⟨10.1039/C8FD00211H⟩
Article dans une revue hal-02082493 v1

DFT-MD of the (110)-Co<sub>3</sub>O<sub>4</sub> 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-02104556 v1

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-02572341 v1

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 Sulpizi et al.
Journal of Physical Chemistry A, 2019, 123 (5), pp.983-991. ⟨10.1021/acs.jpca.8b10224⟩
Article dans une revue hal-02571929 v1
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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 Fujii et al.
Quantum Beam Science, 2019, 3 (4), pp.24. ⟨10.3390/qubs3040024⟩
Article dans une revue hal-02959976 v1

Interactions of aggregating peptides probed by IR-UV action spectroscopy

Sjors Bakels , Eline m. Meijer , Mart Greuell , Sebastiaan Porskamp , George Rouwhorst et al.
Faraday Discussions, 2019, 217, pp.322-341. ⟨10.1039/C8FD00208H⟩
Article dans une revue hal-02572234 v1

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-02110445 v1

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 et al.
Radiation Research, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩
Article dans une revue hal-02104384 v1

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 Tavernelli et al.
Journal of Physical Chemistry A, 2018, 122 (24), pp.5311-5320. ⟨10.1021/ACS.JPCA.8B04787⟩
Article dans une revue hal-02110437 v1

Influence of argon and D<sub>2</sub> tagging on the hydrogen bond network in Cs<sup>+</sup>(H<sub>2</sub>O)<sub>3</sub>; kinetic trapping below 40 K

Tim K. Esser , Harald Knorke , Flavio Siro-Brigiano , Daria Ruth Galimberti , Knut R. Asmis et al.
Physical Chemistry Chemical Physics, 2018, 20 (45), pp.28476-28486. ⟨10.1039/C8CP06020G⟩
Article dans une revue hal-02110442 v1
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Molecular hydrophobicity at a macroscopically hydrophilic surface

Jenée D. Cyran , Michael A. Donovan , Doris Vollmer , Flavio Siro Brigiano , Simone Pezzotti et 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-02110446 v1

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 hal-02082460 v1
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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-02110452 v1
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Graph theory for automatic structural recognition in molecular dynamics simulations

S. Bougueroua , Riccardo Spezia , S. Pezzotti , S. Vial , F. Quessette et al.
The Journal of Chemical Physics, 2018, 149 (18), pp.184102. ⟨10.1063/1.5045818⟩
Article dans une revue hal-03967341 v1

Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear <em>χ</em><sup>(2)</sup>(<em>ω</em>) SFG signals at charged interfaces, including <em>χ</em><sup>(3)</sup>(<em>ω</em>) 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-02110441 v1

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-02110172 v1

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 Mahé et al.
Physical Chemistry Chemical Physics, 2017, 19 (31), pp.20343-20356. ⟨10.1039/C7CP01951C⟩
Article dans une revue hal-02110173 v1

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-02110171 v1

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-02110169 v1

<em>Static</em> vs <em>dynamic</em> DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF<sub>2</sub>CF(CF<sub>3</sub>)OCF<sub>2</sub>CH<sub>3</sub>) liquid as a test case

Daria Ruth Galimberti , Alberto Milani , Marie-Pierre Gaigeot , Stefano Radice , Claudio Tonelli et 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-02110167 v1

Anharmonic, dynamic and functional level effects in far-infrared spectroscopy: Phenol derivatives

Daniël J. Bakker , Qin Ong , Arghya Dey , Jérôme Mahé , Marie-Pierre Gaigeot et al.
Journal of Molecular Spectroscopy, 2017, 342, pp.4-16. ⟨10.1016/J.JMS.2017.02.004⟩
Article dans une revue hal-02110165 v1
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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 et al.
Physical Chemistry Chemical Physics, 2016, 18 (38), pp.26743-26754. ⟨10.1039/c6cp05217g⟩
Article dans une revue hal-01386215 v1

p<i>K</i><sub>a</sub> 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-02065252 v1

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-02065251 v1
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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 Gaigeot et al.
Scientific Reports, 2016, 6 (1), pp.24287. ⟨10.1038/srep24287⟩
Article dans une revue hal-02065254 v1

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-02065250 v1

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-01386209 v1

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-01275046 v1

Infrared Predissociation Vibrational Spectroscopy of Li<sup>+</sup>(H<sub>2</sub>O)<sub>3–4</sub>Ar<sub>0,1</sub> 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-02065099 v1

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-02065100 v1
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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 Fujii et al.
Physical Chemistry Chemical Physics, 2015, 17 (48), pp.32375-32383. ⟨10.1039/c5cp05196g⟩
Article dans une revue hal-01271323 v1

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

Vincent Brites , Alvaro Cimas , Riccardo Spezia , Nicolas Sieffert , J.T. Lisy et al.
Journal of Chemical Theory and Computation, 2015, 11 (3), pp.871-883. ⟨10.1021/ct5008197⟩
Article dans une revue hal-01219481 v1

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-02112308 v1

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-02112311 v1

MDMC<sup>2</sup>: 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 hal-02112306 v1

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-01219471 v1

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-02112310 v1

A RRKM study and DFT assessment on gas-phase fragmentation of Formamide-M<sup>2+</sup> (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-01077289 v1
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First and second deprotonation of H<sub>2</sub>SO<sub>4</sub> 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-02112316 v1

High energy conformers of M<sup>+</sup>(APE)(H<sub>2</sub>O)<sub>0–1</sub>Ar<sub>0–1</sub> 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-01652196 v1

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-01275064 v1
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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 Rothlisbergert et al.
Open Physics, 2014, 12 (2), pp.97-102. ⟨10.2478/s11534-014-0428-0⟩
Article dans une revue hal-00982119 v1

O–H anharmonic vibrational motions in Cl<sup>−</sup>⋯(CH<sub>3</sub>OH)<sub>1−2</sub> 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-02112305 v1

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. Gaigeot et al.
Journal of Molecular Modeling, 2014, 20, pp.2221. ⟨10.1007/s00894-014-2221-9⟩
Article dans une revue hal-01053090 v1

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 Chambert et al.
Physical Chemistry Chemical Physics, 2014, 16 (40), pp.22131-22138. ⟨10.1039/C4CP02898H⟩
Article dans une revue hal-01407397 v1
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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-01078652 v1
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Ultrafast nonadiabatic fragmentation dynamics of biomolecules

Pablo López-Tarifa , Dariusz Grzegorz Piekarski , Estefanía Rossich , Marie-Anne Hervé Du Penhoat , Rodolphe Vuilleumier et al.
Journal of Physics: Conference Series, 2014, 488, pp.012037. ⟨10.1088/1742-6596/488/1/012037⟩
Article dans une revue hal-01053093 v1

Ultrafast damage following radiation-induced oxidation of uracil in aqueous solution

Pablo Lopez-Tarifa , Marie-Pierre Gaigeot , Rodolphe Vuilleumier , Vano Tavernelli , Manuel Alcami et al.
Angewandte Chemie International Edition, 2013, 52 (11), pp.3160 -3163. ⟨10.1002/anie.201208038⟩
Article dans une revue istex hal-01053097 v1

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. Lopez et al.
Journal of Inorganic Biochemistry, 2013, 128, pp.164-173. ⟨10.1016/J.JINORGBIO.2013.07.024⟩
Article dans une revue istex hal-02112576 v1
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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 et al.
International Journal of Mass Spectrometry, 2013, 334, pp.27-37. ⟨10.1016/j.ijms.2012.10.005⟩
Article dans une revue hal-00796104 v1

Anharmonic vibrations of N–H in Cl<sup>−</sup>(<em>N</em>-methylacetamide)<sub>1</sub>(H<sub>2</sub>O)<sub>0–2</sub>Ar<sub>2</sub> 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-02112571 v1

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-02112583 v1

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-02112574 v1

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-01652828 v1

MCMC<sup>2</sup> : 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-02112581 v1

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-00733877 v1

Structure and stability of charged clusters

Marc A. Miller , David Bonhommeau , Christopher J. Heard , Yuyoung Shin , Riccardo Spezia et al.
Journal of Physics: Condensed Matter, 2012, 24 (28), pp.284130. ⟨10.1088/0953-8984/24/28/284130⟩
Article dans une revue hal-00733879 v1
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Collision induced dissociation of doubly-charged ions : Coulomb explosion vs neutral loss in [Ca(urea)]<sup>2+</sup> gas phase unimolecular reactivity via chemical dynamics simulations.

Riccardo Spezia , Alvaro Cimas , Marie-Pierre Gaigeot , Jean-Yves Salpin , Kihyung Song et al.
Physical Chemistry Chemical Physics, 2012, 14 (33), pp.11724-11736. ⟨10.1039/C2CP41379E⟩
Article dans une revue hal-00733882 v1

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. Tavernelli et al.
Journal of Physics: Conference Series, 2012, 388 (10), pp.102055. ⟨10.1088/1742-6596/388/10/102055⟩
Article dans une revue hal-00908690 v1

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

D. Bovi , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot , B. Chazallon et al.
Physical Chemistry Chemical Physics, 2011, 13 (47), pp.20954-20964. ⟨10.1039/C1CP21985E⟩
Article dans une revue hal-00653378 v1
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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. Tavernelli et al.
Physical Review Letters, 2011, 107 (2), pp.023202. ⟨10.1103/PhysRevLett.107.023202⟩
Article dans une revue hal-00617471 v1

Collision Induced Dissocia- tion of Protonated Urea with N<sub>2</sub> : 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-00643086 v1

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. Vuilleumier et al.
Mutation Research - Reviews, 2010, 704 (1-3), pp.45-53. ⟨10.1016/j.mrrev.2010.01.004⟩
Article dans une revue istex hal-00486137 v1

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 Penhoat et 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-00525102 v1

Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La<sup>3+</sup>

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-00511026 v1
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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-00440381 v1

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-00528526 v1

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-00403284 v1

Ionization and fragmentation of water clusters by fast highly charged ions

L. Adoui , A. Cassimi , B. Gervais , J.-P. Grandin , L. Guillaume et 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 istex in2p3-00373737 v1
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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-00513148 v1

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 istex hal-00281244 v1

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 Penhoat et al.
ChemPhysChem, 2008, 9 (14), pp.2099-2103. ⟨10.1002/cphc.200800177⟩
Article dans une revue istex hal-00647036 v1

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. Rivarola et 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-00126252 v1

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. Desfrançois et al.
Physical Chemistry Chemical Physics, 2007, 9, pp.3082. ⟨10.1039/b618094a⟩
Article dans une revue istex hal-00158339 v1

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-00157618 v1
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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-00068637 v1

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co<sup>2+</sup>

Riccardo Spezia , Magali Duvail , Pierre Vitorge , Thierry Cartailler , Jeanine Tortajada et al.
Journal of Physical Chemistry A, 2006, 110 (48), pp.13081-13088. ⟨10.1021/jp064688z⟩
Article dans une revue istex hal-00137636 v1

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 et al.
Biochimie, 2006, 88 (11), pp.1619-1629. ⟨10.1016/j.biochi.2006.09.003⟩
Article dans une revue istex in2p3-00129377 v1

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-00137624 v1

Ab-initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experiments

C. Marinica , G. Grégoire , C. Desfrançois , D. Borgis , M.-P. Gaigeot et al.
Journal of Physical Chemistry A, 2006, 110 (28), pp.8802-8810. ⟨10.1021/jp062114o⟩
Article dans une revue istex hal-00157663 v1

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-00157668 v1

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-00106819 v1

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-00157370 v1

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. Coulombeau et al.
Chemical Physics, 2000, 261, pp.217-237
Article dans une revue hal-00006964 v1

Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics

D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot et 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-00641856 v1

Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics

D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot et al.
8th European Biophysics Congress, Aug 2011, Budapest, Hungary
Communication dans un congrès hal-00641853 v1

Vibrational spectroscopy of biomolecules by mixed Quantum/Classical Moleular Dynamics

D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot et al.
Journées de la société Française de photosynthèse, May 2011, Paris, France
Communication dans un congrès hal-00640133 v1

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 et al.
35th congress of theoretical chemists of latin expression 35th QUITEL, Sep 2009, San Andres, Colombia
Communication dans un congrès hal-00514248 v1

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-00366915 v1
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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 et al.
SMAP 2011 (spectrométrie de masse et analyse protéomique), Sep 2011, Avignon, France. pp.208, 2011
Poster de conférence hal-00760096 v1

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

Jean-Yves Salpin , Riccardo Spezia , Marie-Pierre Gaigeot , Jeanine Tortajada , Debora Scuderi et al.
24e Journées françaises de spectrométrie de masse (JFSM) Spectrométrie de masse et analyse protéomique (SMAP), Sep 2007, Pau, France
Poster de conférence hal-00174033 v1

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

Jean-Yves Salpin , Riccardo Spezia , Marie-Pierre Gaigeot , Jeanine Tortajada , Debora Scuderi et al.
Gordon Research Conference : Biological molecules in the gas phase, 2007, Bates College, Lewinston (ME), United States
Poster de conférence hal-00166789 v1
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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 Abian et al.
21èmes journées du Groupe Français des Glucides, 2006, Le Croisic, France. 2006
Poster de conférence hal-00069837 v1
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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 Martinez et al.
21èmes Journées Françaises de Spectrométrie de Masse, 2004, Strasbourg, France. 2004
Poster de conférence hal-00069117 v1

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-03983012 v1

Thermodynamics of 5-Bromouracil Tautomerization From First-Principles Molecular Dynamics Simulations

Jenée Cyran , Michael Donovan , Doris Vollmer , Flavio Siro Brigiano , Simone Pezzotti et al.
Elsevier, 116 (5), pp.109-128, 2019, ⟨10.1016/bs.aiq.2018.05.001⟩
Chapitre d'ouvrage hal-02572267 v1

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-01219478 v1

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

Dominique Barth , Sana Bougueroua , Marie-Pierre Gaigeot , Franck Quessette , Riccardo Spezia et 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-01220093 v1

Multiple ionization processes related to irradiation of biological tissue.

M.-E. Galassi , R. Rivarola , M.-P. Gaigeot , B. Gervais , M. Beuve et al.
Photonic, Electronic and Atomic Collisions-Proceedings of XXIV ICPEAC, World Scientific Publishing Co. Pte. Ltd., Singapore, 2006
Chapitre d'ouvrage hal-00158242 v1