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Riccardo Spezia

174
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Presentation

**Degrees Received** - PhD in Chemistry, University of Roma "La Sapienza", January 2004. - Laurea in Chemistry, University of Roma "La Sapienza", Avril 2000. **Positions Held** - 2004-2005 Post-doctoral CNRS/DFG fellowship, Hynes Group, Departement de Chimie, Ecole Normale Supérieure, Paris. - 2005-2006 Post-doctoral ToxNucE fellowship, LAMBE, Université d’Evry Val D’Essonne. - 2006-2010 CR2 CNRS au LAMBE, Université d'Evry Val D'Essonne. - 2010-2018 CR1 CNRS au LAMBE, Université d'Evry Val D'Essonne. - 2018-... DR2 CNRS, Laboratoire de Chimie Théorique, Sorbonne Université, Paris. **Visiting Positions** - 2003 Marie Curie Studentship, Laboratoire de Chimie Physique, Université Paris-XI. - 2003 Theoretical Chemistry Group, University of Heidelberg. - 2008 W.L. Hase group, Texas Tech University. - 2009 TNT group, Dipartimento di Fisica, Università di Roma "La Sapienza", HPC-Europa2 fellowship. - 2009 W.L. Hase group, Texas Tech University. - 2010 L.Guidoni group, Università di Roma, "La Sapienza". - 2010, 2011, 2012 & 2013 L. Gagliardi Group, University of Minnesota. - 2011 & 2014 K.Song group, KNUE, Corea. **Professional Duties** - 2014-... Member of the Societé de Chimie de France. - 2019-... General secretary of the Division de Chimie Physique, SCF-SFP.
**Degrees Received** - PhD in Chemistry, University of Roma "La Sapienza", January 2004. - Laurea in Chemistry, University of Roma "La Sapienza", Avril 2000. **Positions Held** - 2004-2005 Post-doctoral CNRS/DFG fellowship, Hynes Group, Departement de Chimie, Ecole Normale Supérieure, Paris. - 2005-2006 Post-doctoral ToxNucE fellowship, LAMBE, Université d’Evry Val D’Essonne. - 2006-2010 CR2 CNRS au LAMBE, Université d'Evry Val D'Essonne. - 2010-2018 CR1 CNRS au LAMBE, Université d'Evry Val D'Essonne. - 2018-... DR2 CNRS, Laboratoire de Chimie Théorique, Sorbonne Université, Paris. **Visiting Positions** - 2003 Marie Curie Studentship, Laboratoire de Chimie Physique, Université Paris-XI. - 2003 Theoretical Chemistry Group, University of Heidelberg. - 2008 W.L. Hase group, Texas Tech University. - 2009 TNT group, Dipartimento di Fisica, Università di Roma "La Sapienza", HPC-Europa2 fellowship. - 2009 W.L. Hase group, Texas Tech University. - 2010 L.Guidoni group, Università di Roma, "La Sapienza". - 2010, 2011, 2012 & 2013 L. Gagliardi Group, University of Minnesota. - 2011 & 2014 K.Song group, KNUE, Corea. **Professional Duties** - 2014-... Member of the Societé de Chimie de France. - 2019-... General secretary of the Division de Chimie Physique, SCF-SFP.

Publications

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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
Lab on a Chip, 2024, 24 (9), pp.2497-2505. ⟨10.1039/D3LC01101A⟩
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
Physical Chemistry Chemical Physics, 2024, 26 (35), pp.23168-23176. ⟨https://doi.org/10.1039/D4CP01575D⟩
Journal articles hal-04732621v1
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C5 Pentacle Structures: A Localization‐Delocalization Matrices Approach

Julien Pilmé , Riccardo Spezia
ChemistryOpen, 2024, 13 (9), pp.e202300277. ⟨10.1002/open.202300277⟩
Journal articles hal-04732488v1
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Orientational Disorder Drives Site Disorder in Plastic Ammonia Hemihydrate

Niccolò Avallone , Simon Huppert , Philippe Depondt , Leon Andriambariarijaona , Frédéric Datchi
Physical Review Letters, 2024, 133 (10), pp.106102. ⟨10.1103/PhysRevLett.133.106102⟩
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
The Journal of Chemical Physics, 2023, 159, pp.024112. ⟨10.1063/5.0143862⟩
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
Synthesis: Journal of Synthetic Organic Chemistry, 2023, 55 (13), pp.2047-2052. ⟨10.1055/a-2016-4548⟩
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
Photochemical & Photobiological Sciences , 2023, 22 (6), pp.1379-1391. ⟨10.1007/s43630-023-00384-7⟩
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 of Physical Chemistry Letters, 2023, 14, pp.5102-5108. ⟨10.1021/acs.jpclett.3c00747⟩
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
International Journal of Mass Spectrometry, 2023, 488, pp.117041. ⟨10.1016/j.ijms.2023.117041⟩
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
Physical Chemistry Chemical Physics, 2022, 24, pp.29357 - 29370. ⟨10.1039/d2cp03809a⟩
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
Astronomy and Astrophysics - A&A, 2022, 663, pp.A165. ⟨10.1051/0004-6361/202141025⟩
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
ChemPhysChem, 2022, 23, pp.e202200349. ⟨10.1002/cphc.202200349⟩
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 of visualized experiments : JoVE, 2022, ⟨10.3791/63722⟩
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
International Journal of Mass Spectrometry, 2022, 473, pp.116792. ⟨10.1016/j.ijms.2021.116792⟩
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
Symmetry, 2022, 14 (4), pp.679. ⟨10.3390/sym14040679⟩
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
Geochimica et Cosmochimica Acta, 2022, 330, pp.27 - 46. ⟨10.1016/j.gca.2022.02.032⟩
Journal articles insu-03741359v1
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Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

Abdul Malik , Riccardo Spezia , William L Hase
Journal of The American Society for Mass Spectrometry, 2021, 32 (1), pp.169-179. ⟨10.1021/jasms.0c00200⟩
Journal articles hal-03109045v1
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Stereospecific Collision-Induced Dissociation and Vibrational Spectroscopy of Protonated Cyclo (Tyr-Pro)

Ariel Pérez-Mellor , Ivan Alata , Valeria Lepere , Riccardo Spezia , Anne Zehnacker-Rentien
International Journal of Mass Spectrometry, 2021, 465, pp.116590. ⟨10.1016/j.ijms.2021.116590⟩
Journal articles hal-03195968v1
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In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool

Andrea Carrà , Riccardo Spezia
Chemistry–Methods, 2021, 1, pp.123 - 130. ⟨10.1002/cmtd.202000071⟩
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
The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2021, 75 (6), ⟨10.1140/epjd/s10053-021-00173-w⟩
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
International Journal of Mass Spectrometry, 2021, 463, pp.116554. ⟨10.1016/j.ijms.2021.116554⟩
Journal articles hal-03162869v1
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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
The Journal of Chemical Physics, 2021, 155 (12), pp.124103. ⟨10.1063/5.0058382⟩
Journal articles hal-03357686v1
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Collisional dynamics simulations revealing fragmentation properties of Zn(II)-bound poly-peptide

Abdul Malik , Laurence A. Angel , Riccardo Spezia , William L. Hase
Physical Chemistry Chemical Physics, 2020, 22 (26), pp.14551-14559. ⟨10.1039/D0CP02463E⟩
Journal articles hal-02990971v1
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Infrared-Assisted Synthesis of Prebiotic Glycine

Debora Scuderi , Ariel Pérez-Mellor , Joël Lemaire , Suvasthika Indrajith , Jean-Xavier Bardaud
ChemPhysChem, 2020, 21 (6), pp.503-509. ⟨10.1002/cphc.202000065⟩
Journal articles hal-02565776v1
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Computer simulation of collision induced dissociation and isolobal analogy: The case of biotin and its analogs

Yanghune Ha , Riccardo Spezia , Kihyung Song
International Journal of Mass Spectrometry, 2020, 457, pp.116417. ⟨10.1016/j.ijms.2020.116417⟩
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
The Journal of Chemical Physics, 2020, 153, ⟨10.1063/5.0028253⟩
Journal articles hal-02998314v1
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Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions

Daniele Loco , Riccardo Spezia , François Cartier , Isabelle Chataigner , Jean-Philip Piquemal
Chemical Communications, 2020, 56, pp.6632-6635. ⟨10.1039/D0CC01938K⟩
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
The Journal of Chemical Physics, 2019, 150 (9), pp.097102. ⟨10.1063/1.5087193⟩
Journal articles hal-02104398v1
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The formation of urea in space. II. MP2 versus PM6 dynamics in determining bimolecular reaction products

Yannick Jeanvoine , Riccardo Spezia
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2019, 138 (1), ⟨10.1007/s00214-018-2385-y⟩
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 of Physical Chemistry A, 2019, 123 (17), pp.3685-3696. ⟨10.1021/acs.jpca.9b01779⟩
Journal articles hal-02154910v1
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Fragmentation Spectra Prediction and DNA Adducts Structural Determination

Andrea Carrà , Veronica Macaluso , Peter W Villalta , Riccardo Spezia , Silvia Balbo
Journal of The American Society for Mass Spectrometry, 2019, 30 (12), pp.2771-2784. ⟨10.1007/s13361-019-02348-7⟩
Journal articles hal-02385066v1
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On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulation

Riccardo Spezia , Hichem Dammak
Journal of Physical Chemistry A, 2019, 123 (40), pp.8542-8551. ⟨10.1021/acs.jpca.9b06795⟩
Journal articles hal-02309300v1
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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
Energy & Environmental Science, 2019, 12 (8), pp.2559-2568. ⟨10.1039/c9ee01453e⟩
Journal articles hal-02276433v1
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On the formation of propylene oxide from propylene in space: gas-phase reactions

Enrico Bodo , Giulia Bovolenta , Chloe Simha , Riccardo Spezia
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2019, 138 (8), pp.97. ⟨10.1007/s00214-019-2485-3⟩
Journal articles hal-02276441v1
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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 of The American Society for Mass Spectrometry, 2019, 31 (1), pp.2-24. ⟨10.1021/jasms.9b00062⟩
Journal articles hal-02565786v1
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Graph theory for automatic structural recognition in molecular dynamics simulations

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

TileViz : Tile visualization for direct dynamics applied to astrochemical reactions.

Martial Mancip , Riccardo Spezia , Yannick Jeanvoine , Cécile Balsier
Journal of Electronic Imaging, 2018, 2018 (16), pp.286-1-286-7. ⟨10.2352/ISSN.2470-1173.2018.16.SDA-286⟩
Journal articles hal-02104427v1
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Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations

Yannick Jeanvoine , Antonio Largo , William L. Hase , Riccardo Spezia
Journal of Physical Chemistry A, 2018, 122 (3), pp.869-877. ⟨10.1021/acs.jpca.7b11622⟩
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
Physical Chemistry Chemical Physics, 2018, 20 (30), pp.19744-19749. ⟨10.1039/C8CP02577K⟩
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
Radiation Research, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩
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 of Physical Chemistry A, 2018, 122 (10), pp.2612-2625. ⟨10.1021/acs.jpca.7b11873⟩
Journal articles hal-02104393v1
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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
Astronomy and Astrophysics - A&A, 2018, 610 (A&A), pp.A26. ⟨10.1051/0004-6361/201731610⟩
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
Physical Chemistry Chemical Physics, 2018, 20 (5), pp.3614-3629. ⟨10.1039/C7CP06818B⟩
Journal articles hal-02104390v1
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Degradation of LiTfO/TEGME and LiTfO/DME Electrolytes in Li-O2 Batteries

Marco Carboni , Andrea Giacomo Marrani , Riccardo Spezia , Sergio Brutti
Journal of The Electrochemical Society, 2018, 165, pp.118-125. ⟨10.1149/2.0331802jes⟩
Journal articles hal-02104480v1
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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

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
The Journal of Chemical Physics, 2017, 146 (13), pp.134102. ⟨10.1063/1.4979199⟩
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
ChemPhysChem, 2017, 18 (19), pp.2812 - 2823. ⟨10.1002/cphc.201700202⟩
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
Chemistry - A European Journal, 2017, 23 (35), pp.8424-8433. ⟨10.1002/chem.201604889⟩
Journal articles hal-01575067v1

Structural and energetic properties of La3+ in water/DMSO mixtures

Maria Montagna , Riccardo Spezia , Enrico Bodo
Journal of Molecular Structure, 2017, 1148, pp.381-387. ⟨10.1016/j.molstruc.2017.07.068⟩
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
Inorganic Chemistry, 2017, 56 (19), pp.11929 - 11937. ⟨10.1021/acs.inorgchem.7b01900⟩
Journal articles hal-01626373v1
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Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions

Riccardo Spezia , Knecht Stefan , Benedetta Mennucci
Physical Chemistry Chemical Physics, 2017, 19 (26), pp.17156-17166. ⟨10.1039/c7cp02941a⟩
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
The Journal of Chemical Physics, 2017, 147, pp.161707. ⟨10.1063/1.4989969⟩
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
International Journal of Mass Spectrometry, 2016, 407, pp.40-50. ⟨10.1016/j.ijms.2016.07.001⟩
Journal articles hal-01386213v1

1,2-Dimethoxyethane Degradation Thermodynamics in Li−O2 Redox Environments

Marco Carboni , Andrea Giacomo Marrani , Riccardo Spezia , Sergio Brutti
Chemistry - A European Journal, 2016, 22 (48), pp.17188-17203. ⟨10.1002/chem.201602375⟩
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 of Physical Chemistry A, 2016, 120 (42), pp.8211 - 8227. ⟨10.1021/acs.jpca.6b05884⟩
Journal articles hal-01626381v1
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On the gas phase fragmentation of protonated uracil : a statistical perspective

Estefania Rossich-Molina , Jean-Yves Salpin , Riccardo Spezia , Emilio Martinez-Nunez
Physical Chemistry Chemical Physics, 2016, 18 (22), pp.14980-14990. ⟨10.1039/c6cp01657j⟩
Journal articles hal-01386210v1
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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
Physical Chemistry Chemical Physics, 2016, 18 (38), pp.26743-26754. ⟨10.1039/c6cp05217g⟩
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 of the Chemical Society A: Inorganic, Physical, Theoretical, 2016, 120 (27), pp.4778-4788. ⟨10.1021/acs.jpca.5b12007⟩
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
Faraday Discussions, 2016, 195, pp.599-618. ⟨10.1039/C6FD00126B⟩
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 of Chemical Theory and Computation, 2016, 12 (3), pp.974-982. ⟨10.1021/acs.jctc.5b01135⟩
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
The Journal of Chemical Physics, 2016, 144 (22), pp.204505. ⟨10.1063/1.4951714⟩
Journal articles hal-01386211v1
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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
The Astrophysical Journal, 2016, 826, pp.107. ⟨10.3847/0004-637X/826/2/107⟩
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
International Journal of Mass Spectrometry, 2015, 388, pp.40-52. ⟨10.1016/j.ijms.2015.07.025⟩
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
Biochimica et Biophysica Acta (BBA) - Reviews on Bioenergetics, 2015, 1847 (10), pp.1044-1054. ⟨10.1016/j.bbabio.2015.05.010⟩
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 of Chemical Theory and Computation, 2015, 11 (3), pp.871-883. ⟨10.1021/ct5008197⟩
Journal articles hal-01219481v1
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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 of Mass Spectrometry, 2015, 50 (12), pp.1340-1351. ⟨10.1002/jms.3704⟩
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
International Journal of Mass Spectrometry, 2015, 392, pp.125-138. ⟨10.1016/j.ijms.2015.10.001⟩
Journal articles hal-01385386v1
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Solvent structure around lanthanoid(III) ions in liquid DMSO as revealed by polarizable molecular dynamics simulations

Enrico Bodo , Veronica Macaluso , Riccardo Spezia
Journal of Physical Chemistry B, 2015, 119 (42), pp.13347-13357. ⟨10.1021/acs.jpcb.5b06317⟩
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 of Molecular Structure, 2015, 1090, pp.58 - 64. ⟨10.1016/j.molstruc.2014.11.054⟩
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 of Inorganic Biochemistry, 2015, 142, pp.126-131. ⟨10.1016/j.jinorgbio.2014.10.006⟩
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 of the American Chemical Society, 2014, 136 (50), pp.17484-17494. ⟨10.1021/JA5087563⟩
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 of Molecular Modeling, 2014, 20, pp.2398. ⟨10.1007/s00894-014-2398-y⟩
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
Physical Chemistry Chemical Physics, 2014, 16 (8), pp.3693-3705. ⟨10.1039/C3CP54001D⟩
Journal articles hal-00976347v1

The unique photophysical properties of the Peridinin-Chlorophyll-a-Protein

D. Carbonera , M. Di Valentin , R. Spezia , A. Mezzetti
Current Protein and Peptide Science, 2014, 15 (4), pp.332 - 350. ⟨10.2174/1389203715666140327111139⟩
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 of Physical Chemistry B, 2014, 118 (22), pp.5873-5881. ⟨10.1021/jp501667t⟩
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
Physical Chemistry Chemical Physics, 2014, 16 (12), pp.5824-5832. ⟨10.1039/C3CP54958E⟩
Journal articles hal-00976350v1
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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
International Journal of Mass Spectrometry, 2014, 358, pp.25-35. ⟨10.1016/j.ijms.2013.11.002⟩
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 of Physical Chemistry C, 2014, 118 (42), pp.24730-24740. ⟨10.1021/jp504147s⟩
Journal articles hal-01077293v1

Perfluoroalkyl-fluorophosphate anions for high voltage electrolytes in lithium cells: a DFT study

Carboni Marco , Riccardo Spezia , Brutti Sergio
Journal of Physical Chemistry C, 2014, 118 (42), pp.24221-24230. ⟨10.1021/jp505624h⟩
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
Physical Chemistry Chemical Physics, 2014, 16 (28), pp.14813-14825. ⟨10.1039/C4CP01756K⟩
Journal articles hal-01077289v1

Structural, Energetic, and Electronic Properties of La(III)−Dimethyl Sulfoxide Clusters

Enrico Bodo , Mara Chiricotto , Riccardo Spezia
Journal of Physical Chemistry A, 2014, 118 (49), pp.11602-11611. ⟨10.1021/jp507312y⟩
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 of Physical Chemistry A, 2014, 118 (46), pp.10882-10893. ⟨10.1021/JP5076059⟩
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
International Journal of Quantum Chemistry, 2013, 113 (3), pp.296-305. ⟨10.1002/qua.24095⟩
Journal articles hal-00797816v1
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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
International Journal of Mass Spectrometry, 2013, 334, pp.27-37. ⟨10.1016/j.ijms.2012.10.005⟩
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
Physical Chemistry Chemical Physics, 2013, 15 (22), pp.8684-8691. ⟨10.1039/c3cp50842k⟩
Journal articles hal-00859365v1
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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
International Journal of Mass Spectrometry, 2013, 335, pp.33-44. ⟨10.1016/j.ijms.2012.11.001⟩
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
Tetrahedron Letters, 2013, 54 (37), pp.5004-5006. ⟨10.1016/j.tetlet.2013.06.122⟩
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
Inorganic Chemistry, 2013, 52 (18), pp.10318-10324. ⟨10.1021/ic400678u⟩
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
Pure and Applied Chemistry, 2013, 85 (1), pp.237-246. ⟨10.1351/PAC-CON-12-02-08⟩
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
Molecular Physics, 2013, 111 (22-23), pp.3478-3485. ⟨10.1080/00268976.2013.848300⟩
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
The Journal of Chemical Physics, 2012, 136 (18), pp.184503. ⟨10.1063/1.4705754⟩
Journal articles hal-00733877v1

Structure and stability of charged clusters

Marc A. Miller , David Bonhommeau , Christopher J. Heard , Yuyoung Shin , Riccardo Spezia
Journal of Physics: Condensed Matter, 2012, 24 (28), pp.284130. ⟨10.1088/0953-8984/24/28/284130⟩
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
Physical Chemistry Chemical Physics, 2012, 14 (33), pp.11724-11736. ⟨10.1039/C2CP41379E⟩
Journal articles hal-00733882v1

Electronic Structure and Bonding of Lanthanoid(III) Carbonates

Yannick Jeanvoine , Pere Mirò , Fausto Martelli , Christopher J. Cramer , Riccardo Spezia
Physical Chemistry Chemical Physics, 2012, 14 (43), pp.14822-14831. ⟨10.1039/C2CP41996C⟩
Journal articles hal-00797810v1

Varying the charge of small cations in liquid water : Structural, transport and thermodynamical properties

Fausto Martelli , Rodolphe Vuilleumier , J.-P. Simonin , Riccardo Spezia
The Journal of Chemical Physics, 2012, 137 (16), pp.164501. ⟨10.1063/1.4758452⟩
Journal articles hal-00747987v1

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 of Physical Chemistry B, 2012, 116 (22), pp.6465-6475. ⟨10.1021/jp210350b⟩
Journal articles hal-00733878v1

Hydration of Lanthanoids(III) and Actinoids(III): an Experimental / Theoretical Saga

Riccardo Spezia , Paola d'Angelo
Chemistry - A European Journal, 2012, 18 (36), pp.11162-11178. ⟨10.1002/chem.201200572⟩
Journal articles hal-00733880v1

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 of Physical Chemistry B, 2011, 115 (13), pp.3560-3570. ⟨10.1021/jp111726b⟩
Journal articles hal-00616985v1

Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water

Magali Duvail , Fausto Martelli , Pierre Vitorge , Riccardo Spezia
The Journal of Chemical Physics, 2011, 135, pp.044503. ⟨10.1063/1.3613699⟩
Journal articles hal-00616991v1

Revised ionic radii of lanthanoid(III) ions in aqueous solution

Paola d'Angelo , Andrea Zitolo , Valentina Migliorati , Giovanni Chillemi , Magali Duvail
Inorganic Chemistry, 2011, 50 (10), pp.4572-4579. ⟨10.1021/ic200260r⟩
Journal articles hal-00616990v1

Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution

Joao P. Malhado , Riccardo Spezia , James T. Hynes
Journal of Physical Chemistry A, 2011, 115 (16), pp.3720-3735. ⟨10.1021/jp106096m⟩
Journal articles hal-00616987v1

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

Yannick Jeanvoine , Marie-Pierre Gaigeot , William L. Hase , Kihyung Song , Riccardo Spezia
International Journal of Mass Spectrometry, 2011, 308 (2-3), pp.289-298. ⟨10.1016/j.ijms.2011.07.029⟩
Journal articles hal-00643086v1

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

D. Bovi , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot , B. Chazallon
Physical Chemistry Chemical Physics, 2011, 13 (47), pp.20954-20964. ⟨10.1039/C1CP21985E⟩
Journal articles hal-00653378v1

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
The Journal of Chemical Physics, 2010, 133 (4), pp.044509. ⟨10.1063/1.3460813⟩
Journal articles hal-00511026v1

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 of Physical Chemistry B, 2010, 114 (40), pp.12866-12874. ⟨10.1021/jp1010956⟩
Journal articles hal-00535909v1

Temperature effects on Lanthanoids (III) hydration structure and dynamics.

Magali Duvail , Pierre Vitorge , Riccardo Spezia
Chemical Physics Letters, 2010, 498 (1-3), pp.90-96. ⟨10.1016/j.cplett.2010.08.048⟩
Journal articles hal-00535910v1

Cu2+ binding chalcogen-chalcogen bridges : a problematic case for DFT

Yannick Jeanvoine , Riccardo Spezia
Journal of Molecular Structure: THEOCHEM, 2010, 954 (1-3), pp.7-15. ⟨10.1016/j.theochem.2010.05.001⟩
Journal articles hal-00511025v1

The Hydration of Lanthanide-Chloride Salts : A Quantum Chemical and Classical Molecular Dynamics Simulation Study

Cesar Beuchat , Daniel Hagberg , Riccardo Spezia , Laura Gagliardi
Journal of Physical Chemistry B, 2010, 114 (47), pp.15590-15597. ⟨10.1021/jp105590h⟩
Journal articles hal-00616980v1

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⟩
Journal articles hal-00403284v1

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 of Physics: Conference Series, 2009, 190, pp.012056. ⟨10.1088/1742-6596/190/1/012056⟩
Journal articles hal-00431633v1

Mn2+-, Fe2+-, Co2+-, Ni2+-, Cu2+-, and Zn2+-Binding Chalcogen−Chalcogen Bridges: A Compared MP2 and B3LYP Study

Yannick Jeanvoine , Riccardo Spezia
Journal of Physical Chemistry A, 2009, 113 (27), pp.7878-7887. ⟨10.1021/jp811460f⟩
Journal articles hal-00403285v1

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
The Journal of Chemical Physics, 2009, 130 (10), pp.104501. ⟨10.1063/1.3081143⟩
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 of Physical Chemistry A, 2009, 113 (50), pp.13853-13862. ⟨10.1021/jp906482v⟩
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 of Physical Chemistry B, 2008, 112 (20), pp.6490-6499. ⟨10.1021/jp075774h⟩
Journal articles hal-00281244v1

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
Spectroscopy, 2008, 22, pp.235. ⟨10.3233/SPE-2008-0355⟩
Journal articles hal-00403287v1

A dynamic model to explain hydration behaviour across Lanthanide series

Magali Duvail , Riccardo Spezia , Pierre Vitorge
ChemPhysChem, 2008, 9 (5), pp.693-696. ⟨10.1002/cphc.200700803⟩
Journal articles hal-00281352v1

Structures and fragmentations of Cobalt(II)-cysteine complexes in gas phase

William Buchmann , Riccardo Spezia , Guewen Tournois , Thierry Cartailler , Jeanine Tortajada
Journal of Mass Spectrometry, 2007, 42 (4), pp.517-526. ⟨10.1002/jms.1183⟩
Journal articles hal-00137646v1

Temperature dependence of hydrated La3+ properties in liquid water, a molecular dynamics simulations study

Magali Duvail , Riccardo Spezia , Thierry Cartailler , Pierre Vitorge
Chemical Physics Letters, 2007, 448 (1-3), pp.41-45. ⟨10.1016/j.cplett.2007.09.059⟩
Journal articles hal-00184474v1

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
New Journal of Chemistry, 2007, 31 (10), pp.1789. ⟨10.1039/b707055a⟩
Journal articles cea-02512569v1

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

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

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

C. Bresson , C. Lamouroux , C. Sandre , M. Tabarant , N. Gault
Biochimie, 2006, 88 (11), pp.1619-1629. ⟨10.1016/j.biochi.2006.09.003⟩
Journal articles in2p3-00129377v1

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⟩
Journal articles hal-00137624v1

Conical intersections in solution : non-equilibrium versus equilibrium solvation.

Riccardo Spezia , Irene Burghardt , James T. Hynes
Molecular Physics, 2006, 104, pp.903. ⟨10.1080/00268970500417895⟩
Journal articles hal-00137632v1

Co2+ Binding Cysteine and Selenocysteine : A DFT Study

Riccardo Spezia , Guewen Tournois , Thierry Cartailler , Jeanine Tortajada , Yannick Jeanvoine
Journal of Physical Chemistry A, 2006, 110 (31), pp.9727-9735. ⟨10.1021/jp0614998⟩
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
Chemical Physics Letters, 2005, 409 (4-6), pp.219-223. ⟨10.1016/j.cplett.2005.05.012⟩
Journal articles hal-00199373v1

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
Molecular Simulation, 2004, 30 (11 & 12), pp.749-754. ⟨10.1080/0892702042000270142⟩
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
Modern Physics Letters B, 2004, 18 (26/27), pp.1327-1345. ⟨10.1142/S0217984904007827⟩
Journal articles hal-00199371v1

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

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

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

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

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

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

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

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

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

Understanding gas-phase reactivity of uracil coupling QM+MMchemical dynamics simulations of Collision Induced Dissociation with experiments

Estefania Rossich-Molina , Jean-Yves Salpin , Riccardo Spezia
General meeting of the XLIC (XUV/X-ray light and fast ions for ultrafast chemistry) COST action, Sep 2014, Gdansk, Poland
Conference papers hal-01224892v1

Vibrational spectroscopy of biomolecules by mixed Quantum/Classical Moleular Dynamics

D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot
Journées de la société Française de photosynthèse, May 2011, Paris, France
Conference papers hal-00640133v1

Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics

D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot
CPMD : Extending the limits of Ab initio Molecular Dynamics Simulations for Chemistry, Materials Science and Biophysics, Sep 2011, Barcelone, Spain
Conference papers hal-00641856v1

Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics

D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot
8th European Biophysics Congress, Aug 2011, Budapest, Hungary
Conference papers hal-00641853v1

Very heavy metals in water

Riccardo Spezia
Cecam Workshop: Aqueous Solvation of Ions, Feb 2010, Zurich, Switzerland
Conference papers hal-00466179v1

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

Jean-Yves Salpin , Edith Nicol , Thierry Besson , William Buchmann , Marie-Pierre Gaigeot
35th congress of theoretical chemists of latin expression 35th QUITEL, Sep 2009, San Andres, Colombia
Conference papers hal-00514248v1

Modelling Mass Spectrometry Electrospray Ionization (ESI-MS).

David Bonhommeau , Yasmina Geha , Riccardo Spezia , Marie-Pierre Gaigeot , Marc A. Miller
Gordon Research Conference “Gaseous Ions: Structure, Energetics & Reactions”, Mar 2009, Galveston, United States
Conference papers hal-00366915v1

Collision induced dissociation of protonated urea by QM/MM molecular dynamics

Riccardo Spezia
La Spectrométrie de Masse: un Outil Performant pour l'Investigation des Processus Physico-Chimiques, Dec 2008, Paris, France
Conference papers hal-00346876v1

Modélisation de la complexation des méteaux dans différents milieux

Riccardo Spezia
Seminaire Speciation, Jan 2008, Montpellier, France
Conference papers hal-00263643v1

Structure and dynamics of metallic complexes by first-principles molecular dynamics simulations

Riccardo Spezia
ACTINET Workshop, Oct 2007, Avignon, France
Conference papers hal-00263637v1

Structure et dynamique d'assemblages Co-Cysteine en phase gazeuse et en solution : une étude par dynamique moléculaire ab initio.

Riccardo Spezia
Journées Méthodologie et Speciation en milieux Biologiques et Environnemental, 2006, Orsay, France
Conference papers hal-00147081v1

Structure et fragmentations de complexes Cobalt(II)-Cysteine en phase gazeuse

G. Tournois , W. Buchmann , R. Spezia , T. Cartailler , J. Tortajada
Séminaire “Méthodologie et Spéciation pour la Biologie et l'Environnement“, Mar 2006, Institut Curie, Orsay, France
Conference papers hal-00161622v1

Structure and fragmentation of Cobalt(II)-Cysteine Complexes

W. Buchmann , R. Spezia , G. Tournois , T. Cartailler , J. Tortajada
XXIIIèmes journées française de spectrométrie de masse, Sep 2006, Nantes, France
Conference papers hal-00161664v1

Reactivity of an excess electron with monovalent cation in bulk water by mixed quantum classical MD simulations.

Riccardo Spezia
Methods of Molecular Simulations '05, 2005, Heidelberg, Germany
Conference papers hal-00147080v1

Theoretical study of a neutral dipolar atom in water: structure, spectroscopy and formation of an excitonic state.

Riccardo Spezia
4th Workshop on Molecular Theories and Simulations, 2005, Gaeta, Italy
Conference papers hal-00147078v1

Complexation du Co par de modèles des phytochélatines, en phase gazeuse et en solution: approche théorique à differentes échelles.

Riccardo Spezia
Journées Méthodologie et Spectiation en milieux Biologiques et Environnemental, 2005, Bordeaux, France
Conference papers hal-00147079v1

Environmental Effects on Conical Intersections.

Riccardo Spezia , Irene Burghardt , James T. Hynes
3rd Workshop on Molecular Theories and Simulations, 2004, Gaeta, Italy
Conference papers hal-00147077v1

Mixed Quantum-Classical Molecular Dyanamics Study of A Hydrated Electron and Cation Pairs in Bulk Water.

Riccardo Spezia
2nd Workshop on Molecular Theories and Simulations, 2003, Gaeta, Italy
Conference papers hal-00147075v1

Quantum classical molecular dynamics simulation of a hydrated electron plus cations in fluid media.

Riccardo Spezia , Anne Boutin
CECAM workshop: Multiscale-modeling of Chemical Reactivity, 2003, Lyon, France
Conference papers hal-00147076v1

The Perturbed Matrix Method: Applications from Gas Phase to Biological Macromolecules.

Riccardo Spezia
1st Workshop on Molecular Theories and Simulations, 2002, Gaeta, Italy
Conference papers hal-00147074v1
Image document

Charge transfer dissociation (CTD): a new activation method in Evry for probing the structure of natural or synthetic compounds

Jean-Yves Salpin , Salomé Poyer , William Buchmann , Riccardo Spezia , Régis Daniel
39th informal meeting on mass spectrometry, May 2023, Paris, France
Conference poster hal-04247713v1
Image document

REACTIVITY OF URACIL IN THE GAS PHASE: STATISTICAL & NON-STATISTICAL STUDY

Estefania Rossich Molina , Emilio Martinez-Nuñez , Jean-Yves Salpin , Riccardo Spezia
64th American Society Mass Spectrometry Conference, Jun 2016, San Antonio, TX, United States. 2016
Conference poster hal-01389179v1
Image document

STUDYING THE REACTIVITY OF URACIL IN THE GAS PHASE: STATISTICAL vs. NON-STATISTICAL APPROACH

Estefania Rossich Molina , Jean-Yves Salpin , Riccardo Spezia , Emilio Martinez-Nuñez
CECAM Workshop: “Theoretical and Computational Studies of Non-Equilibrium and Non-Statistical Dynamics in Gas-Phase, Condensed-Phase, and Interfacial Reactions”, Apr 2016, Paris, France. 2016
Conference poster hal-01890967v1
Image document

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

Riccardo Spezia , Yannick Jeanvoine , Jean-Yves Salpin , Marie-Pierre Gaigeot , Pablo Martin-Gago
SMAP 2011 (spectrométrie de masse et analyse protéomique), Sep 2011, Avignon, France. pp.208, 2011
Conference poster hal-00760096v1

Hydration of La3+ by Molecular Dynamics Simulations using Explicit Polarization

Magali Duvail , Riccardo Spezia , Pierre Vitorge , Thierry Cartailler
Conference on Computational Physics 2007, Sep 2007, Brussels, Belgium
Conference poster hal-00184480v1

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

Jean-Yves Salpin , Riccardo Spezia , Marie-Pierre Gaigeot , Jeanine Tortajada , Debora Scuderi
Gordon Research Conference : Biological molecules in the gas phase, 2007, Bates College, Lewinston (ME), United States
Conference poster hal-00166789v1

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

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

Division de Chimie Physique

Debora Scuderi , Sophie Sobanska , Paul Rigny , Patrice Malfreyt , Stanislas Pomeret
EDP Sciences. Les 150 ans de la Société Française de Physique, pp.219, 2023, 978-2-7598-3075-6
Book sections hal-04268890v1

Ion–Molecule Reactions as a Possible Synthetic Route for the Formation of Prebiotic Molecules in Space

Riccardo Spezia , Yannick Jeanvoine , Debora Scuderi
Origin and Evolution of Biodiversity, 2018, ⟨10.1007/978-3-319-95954-2_15⟩
Book sections hal-02105221v1

Origin of life

Riccardo Spezia , Yannick Jeanvoine , Debora Scuderi
Pierre Pontarotti. Origin and evolution of biodiversity, Springer, pp.277-292, 2018
Book sections hal-04130678v1

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

Dominique Barth , Sana Bougueroua , Marie-Pierre Gaigeot , Franck Quessette , Riccardo Spezia
Springer. Information Sciences and Systems 2015 : 30th International Symposium on Computer and Information Sciences (ISCIS 2015), 363, pp.319, 2015
Book sections hal-01220093v1

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
Book sections hal-01219478v1

Solvation and Photochemical Funnels: Environmental Effects on Conical Intersection Structure and Dynamics

Irene Burghardt , Riccardo Spezia , James T. Hynes
A.W. Castleman Jr. and M.L. Kimble. Femtochemistry VII. Fundamental Ultrafast Processes in Chemistry, Physics and Biology, Elsevier, pp.143, 2006
Book sections hal-00157948v1