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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 articles
hal-03983024v1
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Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer
Mahnaz Azimzadeh Sani
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Nicholas Pavlopoulos
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Simone Pezzotti
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Alessandra Serva
,
Paolo Cignoni
et al.
Journal articles
hal-03641571v1
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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
Journal articles
hal-03641885v1
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Stripping away ion hydration shells in electrical double-layer formation: Water networks matter
Serena Alfarano
,
Simone Pezzotti
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Christopher Stein
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Zhou Lin
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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⟩
Journal articles
hal-03466567v1
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Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies
Simone Pezzotti
,
Alessandra Serva
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Federico Sebastiani
,
Flavio Siro Brigiano
,
Daria Ruth Galimberti
et al.
Journal articles
hal-03641892v1
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The contribution of surfaces to the Raman spectrum of snow
Ettore Maggiore
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Daria Galimberti
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Matteo Tommasini
,
Marie-Pierre Gaigeot
,
Paolo Ossi
et al.
Journal articles
hal-02959965v1
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Gas-Phase Infrared Spectroscopy of Neutral Peptides: Insights from the Far-IR and THz Domain
Sjors Bakels
,
Marie-Pierre Gaigeot
,
Anouk Rijs
Journal articles
hal-02959958v1
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Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces
Aashish Tuladhar
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Shalaka Dewan
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Simone Pezzotti
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Flavio Siro Brigiano
,
Fabrizio Creazzo
et al.
Journal articles
hal-02568039v1
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Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization
Fabrizio Creazzo
,
Simone Pezzotti
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Sana Bougueroua
,
Alessandra Serva
,
Jirí Sponer
et al.
Journal articles
hal-02568032v1
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Phase-Sensitive Vibrational SFG Spectra from Simple Classical Force Field Molecular Dynamics Simulations
Ondřej Kroutil
,
Simone Pezzotti
,
Marie-Pierre Gaigeot
,
Milan Předota
Journal articles
hal-02959974v1
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Wrapping Up Hydrophobic Hydration: Locality Matters
V. Conti Nibali
,
S. Pezzotti
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F. Sebastiani
,
D. Galimberti
,
G. Schwaab
et al.
Journal articles
hal-02959973v1
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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
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Marie-Pierre Gaigeot
,
Rodolphe Vuilleumier
,
Kentaro Fujii
et al.
Journal articles
hal-02959976v1
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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.
Journal articles
hal-02082493v1
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DFT-MD of the (110)-Co3O4 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
Journal articles
hal-02104556v1
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|
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
Journal articles
hal-02572341v1
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Interactions of aggregating peptides probed by IR-UV action spectroscopy
Sjors Bakels
,
Eline m. Meijer
,
Mart Greuell
,
Sebastiaan Porskamp
,
George Rouwhorst
et al.
Journal articles
hal-02572234v1
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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 articles
hal-02571929v1
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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.
Journal articles
hal-03967341v1
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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.
Journal articles
hal-02104384v1
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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
Journal articles
hal-02110445v1
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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⟩
Journal articles
hal-02110446v1
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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
et al.
Journal articles
hal-02082460v1
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|
What the Diffuse Layer (DL) Reveals in Non-Linear SFG Spectroscopy
Simone Pezzotti
,
Daria Galimberti
,
Y. Shen
,
Marie-Pierre Gaigeot
Journal articles
hal-02110452v1
|
|
Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear χ(2)(ω) SFG signals at charged interfaces, including χ(3)(ω) contributions
Simone Pezzotti
,
Daria Ruth Galimberti
,
Y. Ron Shen
,
Marie-Pierre Gaigeot
Journal articles
hal-02110441v1
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|
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 articles
hal-02110437v1
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Influence of argon and D2 tagging on the hydrogen bond network in Cs+(H2O)3; kinetic trapping below 40 K
Tim K. Esser
,
Harald Knorke
,
Flavio Siro-Brigiano
,
Daria Ruth Galimberti
,
Knut R. Asmis
et al.
Journal articles
hal-02110442v1
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Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF2CF(CF3)OCF2CH3) liquid as a test case
Daria Ruth Galimberti
,
Alberto Milani
,
Marie-Pierre Gaigeot
,
Stefano Radice
,
Claudio Tonelli
et al.
Journal articles
hal-02110167v1
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|
2D H-Bond Network as the Topmost Skin to the Air–Water Interface
Simone Pezzotti
,
Daria Ruth Galimberti
,
Marie-Pierre Gaigeot
Journal articles
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
et al.
Journal articles
hal-02110169v1
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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 articles
hal-02110165v1
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|
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
et al.
Journal articles
hal-02110172v1
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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.
Journal articles
hal-02110173v1
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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 articles
hal-02065251v1
|
|
pKa at Quartz/Electrolyte Interfaces
Morgane Pfeiffer-Laplaud
,
Marie-Pierre Gaigeot
,
Marialore Sulpizi
Journal articles
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 Gaigeot
et al.
Journal articles
hal-02065254v1
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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.
Journal articles
hal-01386215v1
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Adsorption of Singly Charged Ions at the Hydroxylated (0001) α-Quartz/Water Interface
Morgane Pfeiffer-Laplaud
,
Marie-Pierre Gaigeot
Journal articles
hal-02065250v1
|
|
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
et al.
Journal articles
hal-01386209v1
|
|
Bimodal Acidity at the Amorphous Silica/Water Interface
Morgane Pfeiffer-Laplaud
,
Dominique Costa
,
Frederik Tielens
,
Marie-Pierre Gaigeot
,
Marialore Sulpizi
et al.
Journal articles
hal-01275046v1
|
|
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 articles
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 Fujii
et al.
Journal articles
hal-01271323v1
|
|
Infrared Predissociation Vibrational Spectroscopy of Li+(H2O)3–4Ar0,1 Reanalyzed Using Density Functional Theory Molecular Dynamics
Vincent Brites
,
J. M. Lisy
,
Marie-Pierre Gaigeot
Journal articles
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
et al.
Journal articles
hal-02065100v1
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|
O–H anharmonic vibrational motions in Cl−⋯(CH3OH)1−2 ionic clusters. Combined IRPD experiments and AIMD simulations
Jordan P. Beck
,
Alvaro Cimas
,
James M. Lisy
,
Marie-Pierre Gaigeot
Journal articles
hal-02112305v1
|
|
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⟩
Journal articles
hal-02112308v1
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|
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.
Journal articles
hal-01407397v1
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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 articles
hal-01053090v1
|
|
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.
Journal articles
hal-00982119v1
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|
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
et al.
Journal articles
hal-01275064v1
|
|
MCMC2 (version 1.1): A Monte Carlo code for multiply-charged clusters
David Bonhommeau
,
Marius Lewerenz
,
Marie-Pierre Gaigeot
Journal articles
hal-01078652v1
|
|
Ultrafast nonadiabatic fragmentation dynamics of biomolecules
Pablo López-Tarifa
,
Dariusz Grzegorz Piekarski
,
Estefanía Rossich
,
Marie-Anne Hervé Du Penhoat
,
Rodolphe Vuilleumier
et al.
Journal articles
hal-01053093v1
|
|
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
et al.
Journal articles
hal-02112310v1
|
|
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
Journal articles
hal-01077289v1
|
|
First and second deprotonation of H2SO4 on wet hydroxylated (0001) α-quartz
Garold Murdachaew
,
Marie-Pierre Gaigeot
,
Lauri Halonen
,
R. Benny Gerber
Journal articles
hal-02112316v1
|
|
High energy conformers of M+(APE)(H2O)0–1Ar0–1 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
et al.
Journal articles
hal-01652196v1
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Unimolecular Fragmentation Induced By Low Energy Collision: Statistically Or Dynamically Driven?
Martin-Somer Ana
,
Manuel Yanez
,
Marie-Pierre Gaigeot
,
Riccardo Spezia
Journal articles
hal-01219471v1
|
|
Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations
M-P Gaigeot
,
M Sulpizi
Journal articles
hal-02112311v1
|
|
MDMC2: A molecular dynamics code for investigating the fragmentation dynamics of multiply charged clusters
David A. Bonhommeau
,
Marie-Pierre Gaigeot
Journal articles
hal-02112306v1
|
|
Dissociation of HCl into Ions on Wet Hydroxylated (0001) α-Quartz
Garold Murdachaew
,
Marie-Pierre Gaigeot
,
Lauri Halonen
,
R. Benny Gerber
Journal articles
hal-02112574v1
|
|
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 articles
hal-02112583v1
|
|
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.
Journal articles
hal-01053097v1
|
|
Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations
Nicolas Sieffert
,
Michael Bühl
,
Marie-Pierre Gaigeot
,
Carole A. Morrison
Journal articles
hal-01652828v1
|
|
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 articles
hal-02112576v1
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|
Anharmonic vibrations of N–H in Cl−(N-methylacetamide)1(H2O)0–2Ar2 cluster ions. Combined IRPD experiments and BOMD simulations
Jordan P. Beck
,
Marie-Pierre Gaigeot
,
James M. Lisy
Journal articles
hal-02112571v1
|
|
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.
Journal articles
hal-00796104v1
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|
MCMC2 : A Monte Carlo code for multiply-charged clusters
David A. Bonhommeau
,
Marie-Pierre Gaigeot
Journal articles
hal-02112581v1
|
|
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 articles
hal-00908690v1
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|
Charge localization in multiply charged clusters and their electrical properties: Some insights into electrospray droplets
David Bonhommeau
,
Riccardo Spezia
,
Marie-Pierre Gaigeot
Journal articles
hal-00733877v1
|
|
Structure and stability of charged clusters
Marc A. Miller
,
David Bonhommeau
,
Christopher J. Heard
,
Yuyoung Shin
,
Riccardo Spezia
et al.
Journal articles
hal-00733879v1
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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
et al.
Journal articles
hal-00733882v1
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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.
Journal articles
hal-00617471v1
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|
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
et al.
Journal articles
hal-00643086v1
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|
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.
Journal articles
hal-00653378v1
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|
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
et al.
Journal articles
hal-00511026v1
|
|
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.
Journal articles
hal-00525102v1
|
|
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.
Journal articles
hal-00486137v1
|
|
Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine
Alvaro Cimas
,
Philippe Maître
,
Gilles Ohanessian
,
Marie-Pierre Gaigeot
Journal articles
hal-00528526v1
|
|
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
et al.
Journal articles
hal-00403284v1
|
|
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 articles
in2p3-00373737v1
|
|
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
et al.
Journal articles
hal-00440381v1
|
|
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 articles
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 Penhoat
et al.
Journal articles
hal-00647036v1
|
|
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
Journal articles
hal-00513148v1
|
|
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 articles
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. Desfrançois
et al.
Journal articles
hal-00158339v1
|
|
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.
Journal articles
in2p3-00129377v1
|
|
Extracting effective normal modes from equilibrium dynamics at finite temperature.
M. Martinez
,
M.-P. Gaigeot
,
D. Borgis
,
R. Vuilleumier
Journal of Chemical Physics, 2006, 125, pp.144106
Journal articles
hal-00157618v1
|
|
A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+
Riccardo Spezia
,
Magali Duvail
,
Pierre Vitorge
,
Thierry Cartailler
,
Jeanine Tortajada
et al.
Journal articles
hal-00137636v1
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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
et al.
Journal articles
hal-00068637v1
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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
Journal articles
hal-00157668v1
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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
et al.
Journal articles
hal-00106819v1
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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
et al.
Journal articles
hal-00137624v1
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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 articles
hal-00157663v1
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Infrared spectroscopy of N-Methyl-Acetamide revisited by ab initio molecular dynamics simulations
M.-P. Gaigeot
,
R. Vuilleumier
,
M. Sprik
,
D. Borgis
Journal articles
hal-00157370v1
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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
Journal articles
hal-00006964v1
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