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Piezoelectric and microfluidic tuning of an infrared cavity for vibrational polariton studies
Wei Wang
,
Jaime de la Fuente Diez
,
Nicolas Delsuc
,
Juan Peng
,
Riccardo Spezia
Journal articles
hal-04572532v1
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On the composition and isomerism effect in the thermal and structural properties of choline chloride/hydroxyphenol deep eutectic solvents
Paolo Casu
,
Matteo Busato
,
Matteo Palluzzi
,
Riccardo Spezia
,
Paola d'Angelo
Journal articles
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C5 Pentacle Structures: A Localization‐Delocalization Matrices Approach
Julien Pilmé
,
Riccardo Spezia
Journal articles
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Orientational Disorder Drives Site Disorder in Plastic Ammonia Hemihydrate
Niccolò Avallone
,
Simon Huppert
,
Philippe Depondt
,
Leon Andriambariarijaona
,
Frédéric Datchi
Journal articles
hal-04698682v1
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Quasi-classical simulations of resonance Raman spectra based on path integral linearization
Hugo Bessone
,
Rodolphe Vuilleumier
,
Riccardo Spezia
Journal articles
hal-04158994v1
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Hexafluoroisopropanol-Induced Facial Selectivity in a Hindered Diels–Alder Reaction
David Kornfilt
,
Brian Chamberlain
,
Isabelle Chataigner
,
Riccardo Spezia
,
Florence Wagner
Journal articles
hal-04225639v1
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Light-induced infrared difference spectroscopy on three different forms of orange carotenoid protein: focus on carotenoid vibrations
Silvia Leccese
,
Adjélé Wilson
,
Diana Kirilovsky
,
Riccardo Spezia
,
Claude Jolivalt
Journal articles
hal-04225642v1
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Environmental and Nuclear Quantum Effects on Double Proton Transfer in the Guanine–Cytosine Base Pair
Federica Angiolari
,
Simon Huppert
,
Fabio Pietrucci
,
Riccardo Spezia
Journal articles
hal-04112602v1
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Extending the competitive threshold collision-induced dissociation of Zn(II) ternary complexes using traveling-wave ion mobility-mass spectrometry
Kwabena Senyah
,
Perfect Asare
,
Jonathan Wilcox
,
Federica Angiolari
,
Riccardo Spezia
Journal articles
hal-04082966v1
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Quantum versus classical unimolecular fragmentation rate constants and activation energies at finite temperature from direct dynamics simulations
Federica Angiolari
,
Simon Huppert
,
Riccardo Spezia
Journal articles
hal-03940836v1
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A missing link in the nitrogen-rich organic chain on Titan
Nathalie Carrasco
,
Jérémy Bourgalais
,
Ludovic Vettier
,
Pascal Pernot
,
Emmanuel Giner
Journal articles
insu-03656058v3
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Efficient and Accurate Description of Diels‐Alder Reactions Using Density Functional Theory
Daniele Loco
,
Isabelle Chataigner
,
Jean-Philip Piquemal
,
Riccardo Spezia
Journal articles
hal-03806627v1
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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes using Ion Mobility-Mass Spectrometry
Anna J. Corrales
,
Anna V Arredondo
,
Amber A Flores
,
Chloe L Duvak
,
Charles L Mitchell
Journal articles
hal-03775568v1
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Thermochemical and conformational studies of Ni(II) and Zn(II) ternary complexes of alternative metal binding peptides with nitrilotriacetic acid: Discovering New Potential Affinity Tags
Amber A Flores
,
Anna V Arredondo
,
Anna J Corrales
,
Chloe L Duvak
,
Charles L Mitchell
Journal articles
hal-03520093v1
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How Symmetry Influences the Dissociation of Protonated Cyclic Peptides
Ariel F Pérez-Mellor
,
Riccardo Spezia
,
Anne Zehnacker
Journal articles
hal-03736143v1
|
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Speciation and thermodynamic properties of La(III)-Cl complexes in hydrothermal fluids: A combined molecular dynamics and in situ X-ray absorption spectroscopy study
Qiushi Guan
,
Yuan Mei
,
Barbara Etschmann
,
Marion Louvel
,
Denis Testemale
Journal articles
insu-03741359v1
|
|
Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations
Abdul Malik
,
Riccardo Spezia
,
William L Hase
Journal articles
hal-03109045v1
|
|
Stereospecific Collision-Induced Dissociation and Vibrational Spectroscopy of Protonated Cyclo (Tyr-Pro)
Ariel Pérez-Mellor
,
Ivan Alata
,
Valeria Lepere
,
Riccardo Spezia
,
Anne Zehnacker-Rentien
Journal articles
hal-03195968v1
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|
In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool
Andrea Carrà
,
Riccardo Spezia
Journal articles
hal-03138282v1
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|
Structure and Collision-Induced Dissociation of the protonated cyclo His-Phe Dipeptide: Mechanistic Studies and Stereochemical Effects
Ariel Pérez-Mellor
,
Katia Le Barbu-Debus
,
Valeria Lepere
,
Ivan Alata
,
Riccardo Spezia
Journal articles
hal-03249830v1
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|
Formation of Co(II), Ni(II), Zn(II) complexes of alternative metal binding heptapeptides and nitrilotriacetic acid: Discovering new potential affinity tags
Amber Flores
,
Oladapo Falokun
,
Ayobami Ilesanmi
,
Anna Arredondo
,
Linh Truong
Journal articles
hal-03162869v1
|
|
Determination of kinetic properties in unimolecular dissociation of complex systems from graph-theory based analysis of an ensemble of reactive trajectories
Ariel F Perez-Mellor
,
Riccardo Spezia
Journal articles
hal-03357686v1
|
|
Collisional dynamics simulations revealing fragmentation properties of Zn(II)-bound poly-peptide
Abdul Malik
,
Laurence A. Angel
,
Riccardo Spezia
,
William L. Hase
Journal articles
hal-02990971v1
|
|
Infrared-Assisted Synthesis of Prebiotic Glycine
Debora Scuderi
,
Ariel Pérez-Mellor
,
Joël Lemaire
,
Suvasthika Indrajith
,
Jean-Xavier Bardaud
Journal articles
hal-02565776v1
|
|
Computer simulation of collision induced dissociation and isolobal analogy: The case of biotin and its analogs
Yanghune Ha
,
Riccardo Spezia
,
Kihyung Song
Journal articles
hal-02962378v1
|
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Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations
Reed Nieman
,
Riccardo Spezia
,
Bhumika Jayee
,
Timothy K Minton
,
William L Hase
Journal articles
hal-02998314v1
|
|
Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions
Daniele Loco
,
Riccardo Spezia
,
François Cartier
,
Isabelle Chataigner
,
Jean-Philip Piquemal
Journal articles
hal-02504716v1
|
|
Response to “Comment on ‘On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii’” [J. Chem. Phys. 150 , 097101 (2019)]
Riccardo Spezia
,
Valentina Migliorati
,
Paola D’angelo
Journal articles
hal-02104398v1
|
|
The formation of urea in space. II. MP2 versus PM6 dynamics in determining bimolecular reaction products
Yannick Jeanvoine
,
Riccardo Spezia
Journal articles
hal-01972483v1
|
|
L-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations
Veronica Macaluso
,
Debora Scuderi
,
Maria Elisa Crestoni
,
Simonetta Fornarini
,
Davide Corinti
Journal articles
hal-02154910v1
|
|
Fragmentation Spectra Prediction and DNA Adducts Structural Determination
Andrea Carrà
,
Veronica Macaluso
,
Peter W Villalta
,
Riccardo Spezia
,
Silvia Balbo
Journal articles
hal-02385066v1
|
|
On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulation
Riccardo Spezia
,
Hichem Dammak
Journal articles
hal-02309300v1
|
|
Singlet oxygen from cation driven superoxide disproportionation and consequences for aprotic metal–O 2 batteries
Eléonore Mourad
,
Yann K Petit
,
Riccardo Spezia
,
Aleksej Samojlov
,
Francesco F Summa
Journal articles
hal-02276433v1
|
|
On the formation of propylene oxide from propylene in space: gas-phase reactions
Enrico Bodo
,
Giulia Bovolenta
,
Chloe Simha
,
Riccardo Spezia
Journal articles
hal-02276441v1
|
|
Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces
Ana Martin Somer
,
Veronica Macaluso
,
George Barnes
,
Li Yang
,
Subha Pratihar
Journal articles
hal-02565786v1
|
|
Graph theory for automatic structural recognition in molecular dynamics simulations
S. Bougueroua
,
Riccardo Spezia
,
S. Pezzotti
,
S. Vial
,
F. Quessette
Journal articles
hal-03967341v1
|
|
TileViz : Tile visualization for direct dynamics applied to astrochemical reactions.
Martial Mancip
,
Riccardo Spezia
,
Yannick Jeanvoine
,
Cécile Balsier
Journal articles
hal-02104427v1
|
|
Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations
Yannick Jeanvoine
,
Antonio Largo
,
William L. Hase
,
Riccardo Spezia
Journal articles
hal-01688317v1
|
|
Threshold for shattering fragmentation in collision-induced dissociation of the doubly protonated tripeptide TIK(H+)2
Veronica Macaluso
,
Zahra Homayoon
,
Riccardo Spezia
,
William L. Hase
Journal articles
hal-02104396v1
|
|
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
Journal articles
hal-02104384v1
|
|
Unimolecular Fragmentation of Deprotonated Diproline [Pro2-H]− Studied by Chemical Dynamics Simulations and IRMPD Spectroscopy
Ana Martín-Sómer
,
Jonathan Martens
,
Josipa Grzetic
,
William L. Hase
,
Jos Oomens
Journal articles
hal-02104393v1
|
|
The formation of urea in space. I. Ion-molecule, neutral-neutral and radical gas phase reactions
Flavio Siro Brigiano
,
Yannick Jeanvoine
,
Antonio Largo
,
Riccardo Spezia
Journal articles
hal-02104460v1
|
|
Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)2 and TLK(H+)2 fragmentation dynamics, and with thermal simulations
Zahra Homayoon
,
Veronica Macaluso
,
Ana Martín-Sómer
,
Maria Carolina Nicola Barbosa Muniz
,
Itamar Borges
Journal articles
hal-02104390v1
|
|
Degradation of LiTfO/TEGME and LiTfO/DME Electrolytes in Li-O2 Batteries
Marco Carboni
,
Andrea Giacomo Marrani
,
Riccardo Spezia
,
Sergio Brutti
Journal articles
hal-02104480v1
|
|
Filosofia della chimica
Riccardo Spezia
Aphex, 2017, 15
Journal articles
hal-01575060v1
|
|
Gas-phase reactivity of [Ca(formamide)]2+ complex : an example of different dynamical behaviours.
Martin-Somer Ana
,
Riccardo Spezia
,
Manuel Yanez
Philosophical Transactions of the Royal Society A: Physical and Engineering Sciences (1990–1995), 2017, 375 (2092), pp.20160196. ⟨10.1098/rsta.2016.0196⟩
Journal articles
hal-01575054v1
|
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Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics
Marie Basire
,
Félix Mouhat
,
Guillaume Fraux
,
Amélie Bordage
,
Jean-Louis Hazemann
Journal articles
hal-01575066v1
|
|
Characterization of Protonated Model Disaccharides from Tandem Mass Spectrometry and Chemical Dynamics Simulations
Estefania Rossich Molina
,
Ane Eizaguirre
,
Violette Haldys
,
Dominique Urban
,
Gilles Doisneau
Journal articles
hal-01626382v1
|
|
Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces
Riccardo Spezia
,
Emilio Martinez-Nunez
,
Vazquez Saulo
,
William L. Hase
Philosophical Transactions of the Royal Society A: Physical and Engineering Sciences (1990–1995), 2017, 375 (2092), pp.20170035. ⟨10.1098/rsta.2017.0035⟩
Journal articles
hal-01575063v1
|
|
How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study
Serva Alessandra
,
Valentina Migliorati
,
Riccardo Spezia
,
Paola d'Angelo
Journal articles
hal-01575067v1
|
|
Structural and energetic properties of La3+ in water/DMSO mixtures
Maria Montagna
,
Riccardo Spezia
,
Enrico Bodo
Journal articles
hal-01575086v1
|
|
Solvation Properties of the Actinide Ion Th(IV) in DMSO and DMSO:Water Mixtures through Polarizable Molecular Dynamics
Maria Montagna
,
Riccardo Spezia
,
Enrico Bodo
Journal articles
hal-01626373v1
|
|
Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions
Riccardo Spezia
,
Knecht Stefan
,
Benedetta Mennucci
Journal articles
hal-01575084v1
|
|
On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii
Riccardo Spezia
,
Valentina Migliorati
,
Paola d'Angelo
Journal articles
hal-01575081v1
|
|
Gas phase fragmentation mechanisms of protonated testosterone as revealed by chemical dynamics simulations.
Giae Lee
,
Eunkyung Park
,
Heesun Chung
,
Yannick Jeanvoine
,
Kihyung Song
Journal articles
hal-01386213v1
|
|
1,2-Dimethoxyethane Degradation Thermodynamics in Li−O2 Redox Environments
Marco Carboni
,
Andrea Giacomo Marrani
,
Riccardo Spezia
,
Sergio Brutti
Journal articles
hal-02065235v1
|
|
Model Simulations of the Thermal Dissociation of the TIK(H+)2 Tripeptide: Mechanisms and Kinetic Parameters
Zahra Homayoon
,
Subha Pratihar
,
Edward Dratz
,
Ross Snider
,
Riccardo Spezia
Journal articles
hal-01626381v1
|
|
On the gas phase fragmentation of protonated uracil : a statistical perspective
Estefania Rossich-Molina
,
Jean-Yves Salpin
,
Riccardo Spezia
,
Emilio Martinez-Nunez
Journal articles
hal-01386210v1
|
|
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
Journal articles
hal-01386215v1
|
|
Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th4+
Maria Montagna
,
Yannick Jeanvoine
,
Riccardo Spezia
,
Enrico Bodo
Journal articles
hal-01386207v1
|
|
Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales
Riccardo Spezia
,
Ana Martín-Sómer
,
Veronica Macaluso
,
Zahra Homayoon
,
Subha Pratihar
Journal articles
hal-02065259v1
|
|
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 articles
hal-01386209v1
|
|
Lutetium(III) aqua ion : On the dynamical structure of the heaviest lanthanoid hydration complex.
Francesco Sessa
,
Riccardo Spezia
,
Paola d'Angelo
Journal articles
hal-01386211v1
|
|
Synthesis of formamide and related organic species in the interstellar medium via chemical dynamics simulations
Riccardo Spezia
,
Yannick Jeanvoine
,
William L. Hase
,
Kihyung Song
,
Antonio Largo
Journal articles
hal-01386212v1
|
|
Collision-induced dissociation pathways of protonated Gly2NH2 and Gly3NH2 in the short time-scale limit by chemical dynamics and ion spectroscopy.
Riccardo Spezia
,
Jonathan K. Martens
,
Jos Oomens
,
Kihyung Song
Journal articles
hal-01220092v1
|
|
Echinenone Vibrational Properties : From Solvents to the Orange Carotenoid Protein.
Elizabeth Kish
,
M.M. Mendes Pinto
,
Diana D. Kirilovsky
,
Riccardo Spezia
,
Bruno Robert
Journal articles
hal-01219485v1
|
|
Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species.
Vincent Brites
,
Alvaro Cimas
,
Riccardo Spezia
,
Nicolas Sieffert
,
J.T. Lisy
Journal articles
hal-01219481v1
|
|
Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments
Estefania Rossich-Molina
,
Daniel Ortiz
,
Jean-Yves Salpin
,
Riccardo Spezia
Journal articles
hal-01224902v1
|
|
Collision Induced Dissociation Mechanisms of Protonated Penta- and Octa-Glycine as Revealed by Chemical Dynamics Simulations.
Riccardo Spezia
,
Soo-Bok Lee
,
Ara Cho
,
Kihyung Song
Journal articles
hal-01385386v1
|
|
Solvent structure around lanthanoid(III) ions in liquid DMSO as revealed by polarizable molecular dynamics simulations
Enrico Bodo
,
Veronica Macaluso
,
Riccardo Spezia
Journal articles
hal-01385397v1
|
|
Assignment of IR bands of isolated and protein-bound Peridinin in its fundamental and triplet state by static FTIR, time-resolved step-scan FTIR and DFT calculations
A. Mezzetti
,
E. Kish
,
B. Robert
,
R. Spezia
Journal articles
hal-01158926v1
|
|
XAS examination of glutathione cobalt complexes in solution.
Carole Bresson
,
Riccardo Spezia
,
Pier Lorenzo Solari
,
C.K. Jankowski
,
Christope den Auwer
Journal articles
hal-01219476v1
|
|
UO22+ Uptake by Proteins : Understanding the Binding Features of the Super Uranyl-Binding Protein and Design of a Protein with Higher Affinity.
Samuel O. Odoh
,
G.C. Bondarevsky
,
J. Karpus
,
Q. Cui
,
C. He
Journal articles
hal-01219472v1
|
|
Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water
Riccardo Spezia
,
Yannick Jeanvoine
,
Rodolphe Vuilleumier
Journal articles
hal-01077291v1
|
|
Hydration properties of Lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations.
Fausto Martelli
,
Yannick Jeanvoine
,
Thomas Vercouter
,
Cesar Beuchat
,
Rodolphe Vuilleumier
Journal articles
hal-00976347v1
|
|
The unique photophysical properties of the Peridinin-Chlorophyll-a-Protein
D. Carbonera
,
M. Di Valentin
,
R. Spezia
,
A. Mezzetti
Journal articles
hal-01060451v1
|
|
Fermi resonance as a tool for probing peridinin environment
E. Kish
,
M.M. Mendes Pinto
,
D. Bovi
,
M. Basire
,
L. Guidoni
Journal articles
hal-01011266v1
|
|
Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis.
Riccardo Spezia
,
Yannick Jeanvoine
,
Cesar Beuchat
,
Laura Gagliardi
,
Rodolphe Vuilleumier
Journal articles
hal-00976350v1
|
|
Galactose 6-sulfate collision induced dissociation using QM+MM chemical dynamics simulations and ESI-MS/MS experiments.
Daniel Ortiz
,
Jean-Yves Salpin
,
Kihyung Song
,
Riccardo Spezia
Journal articles
hal-00976342v1
|
|
Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications
Pere Mirò
,
Vlaisavljevich Bess
,
Allison L. Dzuback
,
Hu Shuxian
,
Peter C. Burns
Journal articles
hal-01077293v1
|
|
Perfluoroalkyl-fluorophosphate anions for high voltage electrolytes in lithium cells: a DFT study
Carboni Marco
,
Riccardo Spezia
,
Brutti Sergio
Journal articles
hal-01077296v1
|
|
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
|
|
Structural, Energetic, and Electronic Properties of La(III)−Dimethyl Sulfoxide Clusters
Enrico Bodo
,
Mara Chiricotto
,
Riccardo Spezia
Journal articles
hal-01219468v1
|
|
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
|
|
Conical Intersection Structure and Dynamics for a Model Protonated Schiff Base Photoisomerization in Solution.
Joao P. Malhado
,
Riccardo Spezia
,
James T. Hynes
Journal articles
hal-00797816v1
|
|
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
Journal articles
hal-00796104v1
|
|
K-edge XANES investigation of octakis(DMSO)lanthanoid(III) complexes in DMSO solution and solid iodides
Paola d'Angelo
,
Valentina Migliorati
,
Riccardo Spezia
,
Simone de Panfilis
,
Persson Ingmar
Journal articles
hal-00859365v1
|
|
Gas-Phase Collision Induced Dissociation Mechanisms of Peptides : Theoretical and Experimental study of N-Formylalanylamide Fragmentation
Daniel Ortiz
,
Pablo Martin-Gago
,
Antoni Riera
,
Kihyung Song
,
Jean-Yves Salpin
Journal articles
hal-00796097v1
|
|
Easy Eco-Friendly Phenonium Ion Production from Phenetyl Alcohols in Dimethyl Carbonate
Maurizio Barontini
,
Ilaria Proietti Silvestri
,
V. Nardi
,
Paolo Bovicelli
,
L. Pari
Journal articles
hal-00859366v1
|
|
Hydration properties and ionic radii of actinide(III) ions in aqueous solution
Paola d'Angelo
,
Fausto Martelli
,
Riccardo Spezia
,
Adriano Filipponi
,
Melissa A. Denecke
Journal articles
hal-00905146v1
|
|
Lanthanoids(III) and actinoids(III) in water : diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations
Fausto Martelli
,
Sacha Abadie
,
J.-P. Simonin
,
Rodolphe Vuilleumier
,
Riccardo Spezia
Journal articles
hal-00797819v1
|
|
pKa of silicic acid in presence of La3+ using single sweep method coupled to DFT-based molecular dynamics
Riccardo Spezia
,
Rodolphe Vuilleumier
Journal articles
hal-00918858v1
|
|
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
Journal articles
hal-00733879v1
|
|
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
Journal articles
hal-00733882v1
|
|
Electronic Structure and Bonding of Lanthanoid(III) Carbonates
Yannick Jeanvoine
,
Pere Mirò
,
Fausto Martelli
,
Christopher J. Cramer
,
Riccardo Spezia
Journal articles
hal-00797810v1
|
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Varying the charge of small cations in liquid water : Structural, transport and thermodynamical properties
Fausto Martelli
,
Rodolphe Vuilleumier
,
J.-P. Simonin
,
Riccardo Spezia
Journal articles
hal-00747987v1
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Unravelling the hydration structure of ThX4 (X=Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy.
Riccardo Spezia
,
Cesar Beuchat
,
Rodolphe Vuilleumier
,
Paola d'Angelo
,
Laura Gagliardi
Journal articles
hal-00733878v1
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Hydration of Lanthanoids(III) and Actinoids(III): an Experimental / Theoretical Saga
Riccardo Spezia
,
Paola d'Angelo
Journal articles
hal-00733880v1
|
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Stability and Instability of the Isoelectronic UO22+ and PaO2+ Actinyl Oxo-Cations in Aqueous Solution from Density Functional Theory Based Molecular Dynamics
Riccardo Spezia
,
Bertrand Siboulet
,
Sacha Abadie
,
Rodolphe Vuilleumier
,
Pierre Vitorge
Journal articles
hal-00616985v1
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Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water
Magali Duvail
,
Fausto Martelli
,
Pierre Vitorge
,
Riccardo Spezia
Journal articles
hal-00616991v1
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Revised ionic radii of lanthanoid(III) ions in aqueous solution
Paola d'Angelo
,
Andrea Zitolo
,
Valentina Migliorati
,
Giovanni Chillemi
,
Magali Duvail
Journal articles
hal-00616990v1
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Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution
Joao P. Malhado
,
Riccardo Spezia
,
James T. Hynes
Journal articles
hal-00616987v1
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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
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
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
Journal articles
hal-00511026v1
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An ab initio Molecular Dynamics study on the Hydrolisis of Po(IV) Aquaion in Water
Regla Ayala
,
Riccardo Spezia
,
Rodolphe Vuilleumier
,
Jose M. Martinez
,
Rafael R. Pappalardo
Journal articles
hal-00535909v1
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Temperature effects on Lanthanoids (III) hydration structure and dynamics.
Magali Duvail
,
Pierre Vitorge
,
Riccardo Spezia
Journal articles
hal-00535910v1
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Cu2+ binding chalcogen-chalcogen bridges : a problematic case for DFT
Yannick Jeanvoine
,
Riccardo Spezia
Journal articles
hal-00511025v1
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The Hydration of Lanthanide-Chloride Salts : A Quantum Chemical and Classical Molecular Dynamics Simulation Study
Cesar Beuchat
,
Daniel Hagberg
,
Riccardo Spezia
,
Laura Gagliardi
Journal articles
hal-00616980v1
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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
Journal articles
hal-00403284v1
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Molecular dynamics to rationalize EXAFS experiments : a dynamical model explaining hydration behaviour across the lanthanoid(III) series
Riccardo Spezia
,
Magali Duvail
,
Pierre Vitorge
,
Paola d'Angelo
Journal articles
hal-00431633v1
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Mn2+-, Fe2+-, Co2+-, Ni2+-, Cu2+-, and Zn2+-Binding Chalcogen−Chalcogen Bridges: A Compared MP2 and B3LYP Study
Yannick Jeanvoine
,
Riccardo Spezia
Journal articles
hal-00403285v1
|
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Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series
Magali Duvail
,
Pierre Vitorge
,
Riccardo Spezia
Journal articles
hal-00366914v1
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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 articles
hal-00440381v1
|
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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
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Time-resolved step scan FTIR spectroscopy and DFT investigation on triplet formation in Peridinin-Chlorophyll-a-Protein from Amphidinium carterae at low temperature
Alberto Mezzetti
,
Riccardo Spezia
Journal articles
hal-00403287v1
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A dynamic model to explain hydration behaviour across Lanthanide series
Magali Duvail
,
Riccardo Spezia
,
Pierre Vitorge
Journal articles
hal-00281352v1
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Structures and fragmentations of Cobalt(II)-cysteine complexes in gas phase
William Buchmann
,
Riccardo Spezia
,
Guewen Tournois
,
Thierry Cartailler
,
Jeanine Tortajada
Journal articles
hal-00137646v1
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Temperature dependence of hydrated La3+ properties in liquid water, a molecular dynamics simulations study
Magali Duvail
,
Riccardo Spezia
,
Thierry Cartailler
,
Pierre Vitorge
Journal articles
hal-00184474v1
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Pair interaction potentials with explicit polarization for molecular dynamics simulations of La3+ in bulk water.
Magali Duvail
,
Marc Souaille
,
Riccardo Spezia
,
Thierry Cartailler
,
Pierre Vitorge
The Journal of Chemical Physics, 2007, 127, pp.034503
Journal articles
hal-00164597v1
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A combined spectroscopic and theoretical approach to investigate structural properties of Co(II)/Co(III) tris-cysteinato complexes in aqueous mediumw
Carole Bresson
,
Riccardo Spezia
,
Stéphane Esnouf
,
Pier Lorenzo Solari
,
Stéphanie Coantic
Journal articles
cea-02512569v1
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A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+
Riccardo Spezia
,
Magali Duvail
,
Pierre Vitorge
,
Thierry Cartailler
,
Jeanine Tortajada
Journal articles
hal-00137636v1
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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
Journal articles
in2p3-00129377v1
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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
Journal articles
hal-00137624v1
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Conical intersections in solution : non-equilibrium versus equilibrium solvation.
Riccardo Spezia
,
Irene Burghardt
,
James T. Hynes
Journal articles
hal-00137632v1
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Co2+ Binding Cysteine and Selenocysteine : A DFT Study
Riccardo Spezia
,
Guewen Tournois
,
Thierry Cartailler
,
Jeanine Tortajada
,
Yannick Jeanvoine
Journal articles
hal-00137623v1
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Molecular Dynamics Simulations of the Temperature and Density Dependence of the Absorption Spectra of Hydrated Electron and Solvated Silver Atom in Water
Anne Boutin
,
Riccardo Spezia
,
François-Xavier Coudert
,
Mehran Mostafavi
Journal articles
hal-00199373v1
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Conformational Fluctuations and Electronic Properties in Myoglobin.
Massimiliano Aschi
,
Costantino Zazza
,
Riccardo Spezia
,
Cecilia Bossa
,
Alfredo Di Nola
Journal of Computational Chemistry, 2004, 25, pp.974
Journal articles
hal-00137643v1
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Reactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations
Riccardo Spezia
,
Cédric Nicolas
,
François-Xavier Coudert
,
Pierre Archirel
,
Rodolphe Vuilleumier
Journal articles
hal-00203013v1
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Theoretical Study of Neutral Dipolar Atom in Water: Structure, Spectroscopy and Formation of an Excitonic State
Riccardo Spezia
,
François-Xavier Coudert
,
Anne Boutin
Journal articles
hal-00199371v1
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A DFT study of Low-Lying Singlet Excited States of the all-trans Peridinin in vacuo.
Riccardo Spezia
,
Costantino Zazza
,
Amedeo Palma
,
Andrea Amadei
,
Massimiliano Aschi
Journal of Physical Chemistry A, 2004, 108, pp.6763
Journal articles
hal-00137637v1
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Molecular Dynamics Simulations of the Ag+ or Na+ Cation with an Excess Electron in Bulk Water.
Riccardo Spezia
,
Cédric Nicolas
,
Pierre Archirel
,
Anne Boutin
The Journal of Chemical Physics, 2004, 120, pp.5261
Journal articles
hal-00137638v1
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Molecular dynamics simulations of a silver atom in water : evidence for a dipolar excitonic state.
Riccardo Spezia
,
Cédric Nicolas
,
Anne Boutin
,
Rodolphe Vuilleumier
Physical Review Letters, 2003, 91, pp.208304
Journal articles
hal-00137642v1
|
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The Effect of Protein Conformational Flexibility on the Electronic Properties of a Chromophore.
Riccardo Spezia
,
Massimiliano Aschi
,
Alfredo Di Nola
,
Marilena Di Valentin
,
Donatella Carbonera
Biophysical Journal, 2003, 84, pp.2805
Journal articles
hal-00137641v1
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Extension of the perturbed matrix method : application to a water molecule.
Riccardo Spezia
,
Massimiliano Aschi
,
Alfredo Di Nola
,
Andrea Amadei
Chemical Physics Letters, 2002, 365, pp.450
Journal articles
hal-00137639v1
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Molecular dynamics simulations with electronic degrees of freedom. Does the protein essential motions influence the absorption spectra of a chromophore ?
Riccardo Spezia
,
Massimiliano Aschi
,
Alfredo Di Nola
,
Andrea Amadei
The Italian Journal of biochemistry., 2002, 5, pp.5.01
Journal articles
hal-00138900v1
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A first principles polarizable water model for molecular simulations : application to a water dimer.
Andrea Amadei
,
Massimiliano Aschi
,
Riccardo Spezia
,
Alfredo Di Nola
Journal of Molecular Liquids, 2002, 101, pp.181
Journal articles
hal-00137634v1
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Opening and closure of flaps in HIV-1 protease. A flip-flap mechanism suggested by molecular dynamics simulations.
Cecilia Bossa
,
Ceruso M.A.
,
Riccardo Spezia
,
Coiro V.M.
,
D. Roccatano
The Italian Journal of biochemistry., 2002, 52, pp.91
Journal articles
hal-00138901v1
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A first-principle method to model perturbed electronic wavefunctions : the effect of an external homogeneous electric field.
Massimiliano Aschi
,
Riccardo Spezia
,
Alfredo Di Nola
,
Andrea Amadei
Chemical Physics Letters, 2001, 344, pp.374
Journal articles
hal-00137640v1
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