Riccardo Spezia

183
Documents

Présentation

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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Publications

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Impact and Interplay of Quantum Coherence and Dissipative Dynamics for Isotope Effects in Excited-State Intramolecular Proton Transfer

Brieuc Le Dé , Simon Huppert , Riccardo Spezia , Alex Chin

Journal of Physical Chemistry Letters, 2025, 16 (10), pp.2514-2521. ⟨10.1021/acs.jpclett.4c03665⟩

Article dans une revue hal-05193427v1
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Gas-phase reactivity of protonated oxazolone: Chemical dynamics simulations and graph theory-based analysis reveal the importance of ion–molecule complexes

Ariel Perez Mellor , Thomas Bürgi , Riccardo Spezia

The Journal of Chemical Physics, 2025, 162 (11), pp.114313. ⟨10.1063/5.0245766⟩

Article dans une revue hal-05193419v1
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Liquid water under vibrational strong coupling: An extended cavity Born–Oppenheimer molecular dynamics study

Jessica Bowles , Jaime de la Fuente Diez , Damien Laage , Johannes Richardi , Rodolphe Vuilleumier et al.

The Journal of Chemical Physics, 2025, 163 (4), pp.044104. ⟨10.1063/5.0274246⟩

Article dans une revue hal-05193437v1
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Recent developments in high-pressure promoted cycloaddition reactions: experimental and theoretical perspectives

Nathan Noël , Rayhane Hammami , Laëtitia Chausset-Boissarie , Riccardo Spezia , Isabelle Chataigner

Chemical Communications, 2025, 61 (82), pp.15953-15971. ⟨10.1039/D5CC04390E⟩

Article dans une revue hal-05368608v1
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Zn(II) Affinity and Structural Conformations of 2His‐2Cys Zinc Finger‐Like Motif Peptide Determined by Ion Mobility–Mass Spectrometry and PM6 Molecular Modeling

Richmond A. Adomako , Michael B. Owusu , Rebekah K. Oberdick , Kwabena Senyah , Perfect Asare et al.

Journal of Mass Spectrometry, 2025, 60 (3), pp.e5113. ⟨10.1002/jms.5113⟩

Article dans une revue hal-05193405v1
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Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics

Brieuc Le Dé , Simon Huppert , Riccardo Spezia , Alex W. Chin

Journal of Chemical Theory and Computation, 2024, 20 (20), pp.8749-8766. ⟨10.1021/acs.jctc.4c00666⟩

Article dans une revue hal-04796864v1
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Orientational Disorder Drives Site Disorder in Plastic Ammonia Hemihydrate

Niccolò Avallone , Simon Huppert , Philippe Depondt , Leon Andriambariarijaona , Frédéric Datchi et al.

Physical Review Letters, 2024, 133 (10), pp.106102. ⟨10.1103/PhysRevLett.133.106102⟩

Article dans une revue hal-04698682v1
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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. ⟨10.1039/D4CP01575D⟩

Article dans une revue hal-04732621v1
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C<sub>5</sub> Pentacle Structures: A Localization‐Delocalization Matrices Approach

Julien Pilmé , Riccardo Spezia

ChemistryOpen, 2024, 13 (9), pp.e202300277. ⟨10.1002/open.202300277⟩

Article dans une revue hal-04732488v1
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Spectroscopic properties under vibrational strong coupling in disordered matter from path-integral Monte Carlo simulations

Jaime de la Fuente Diez , Riccardo Spezia , Rodolphe Vuilleumier

The Journal of Chemical Physics, 2024, 161 (18), pp.184114. ⟨10.1063/5.0226938⟩

Article dans une revue hal-05193397v1
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Elucidating Heavy‐Atom‐Tunneling Kinetics in the Cope Rearrangement of Semibullvalene

Federica Angiolari , Giacomo Mandelli , Simon Huppert , Chiara Aieta , Riccardo Spezia

Chemistry - A European Journal, 2024, 30 (60), pp.e202401000. ⟨10.1002/chem.202401000⟩

Article dans une revue hal-05193382v1
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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 et al.

Lab on a Chip, 2024, 24 (9), pp.2497-2505. ⟨10.1039/D3LC01101A⟩

Article dans une revue hal-04572532v1
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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⟩

Article dans une revue 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 et al.

International Journal of Mass Spectrometry, 2023, 488, pp.117041. ⟨10.1016/j.ijms.2023.117041⟩

Article dans une revue hal-04082966v1
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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 et al.

Photochemical & Photobiological Sciences , 2023, 22 (6), pp.1379-1391. ⟨10.1007/s43630-023-00384-7⟩

Article dans une revue hal-04225642v1
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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⟩

Article dans une revue hal-04225639v1
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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⟩

Article dans une revue hal-04158994v1
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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⟩

Article dans une revue hal-03736143v1
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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⟩

Article dans une revue hal-03806627v1
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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 et al.

Geochimica et Cosmochimica Acta, 2022, 330, pp.27 - 46. ⟨10.1016/j.gca.2022.02.032⟩

Article dans une revue insu-03741359v1
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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 et al.

Journal of visualized experiments : JoVE, 2022, ⟨10.3791/63722⟩

Article dans une revue 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 et al.

International Journal of Mass Spectrometry, 2022, 473, pp.116792. ⟨10.1016/j.ijms.2021.116792⟩

Article dans une revue hal-03520093v1
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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 et al.

Astronomy & Astrophysics - A&A, 2022, 663, pp.A165. ⟨10.1051/0004-6361/202141025⟩

Article dans une revue insu-03656058v3
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Quantum <i>versus</i> 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⟩

Article dans une revue hal-03940836v1
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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 et al.

International Journal of Mass Spectrometry, 2021, 463, pp.116554. ⟨10.1016/j.ijms.2021.116554⟩

Article dans une revue 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⟩

Article dans une revue hal-03357686v1
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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 et al.

The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2021, 75 (6), ⟨10.1140/epjd/s10053-021-00173-w⟩

Article dans une revue hal-03249830v1
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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⟩

Article dans une revue hal-03138282v1
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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⟩

Article dans une revue 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⟩

Article dans une revue hal-03195968v1
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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⟩

Article dans une revue hal-02504716v1
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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 et al.

The Journal of Chemical Physics, 2020, 153, ⟨10.1063/5.0028253⟩

Article dans une revue hal-02998314v1
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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⟩

Article dans une revue hal-02962378v1
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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⟩

Article dans une revue hal-02990971v1
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Infrared-Assisted Synthesis of Prebiotic Glycine

Debora Scuderi , Ariel Pérez-Mellor , Joël Lemaire , Suvasthika Indrajith , Jean-Xavier Bardaud et al.

ChemPhysChem, 2020, 21 (6), pp.503-509. ⟨10.1002/cphc.202000065⟩

Article dans une revue hal-02565776v1
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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 et al.

Journal of The American Society for Mass Spectrometry, 2019, 31 (1), pp.2-24. ⟨10.1021/jasms.9b00062⟩

Article dans une revue hal-02565786v1
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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⟩

Article dans une revue hal-02309300v1
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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⟩

Article dans une revue hal-02276441v1
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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 et al.

Energy & Environmental Science, 2019, 12 (8), pp.2559-2568. ⟨10.1039/c9ee01453e⟩

Article dans une revue hal-02276433v1
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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⟩

Article dans une revue hal-02385066v1

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 et al.

Journal of Physical Chemistry A, 2019, 123 (17), pp.3685-3696. ⟨10.1021/acs.jpca.9b01779⟩

Article dans une revue hal-02154910v1

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⟩

Article dans une revue 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⟩

Article dans une revue hal-01972483v1

Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H<sup>+</sup>)<sub>2</sub> and TLK(H<sup>+</sup>)<sub>2</sub> fragmentation dynamics, and with thermal simulations

Zahra Homayoon , Veronica Macaluso , Ana Martín-Sómer , Maria Carolina Nicola Barbosa Muniz , Itamar Borges et al.

Physical Chemistry Chemical Physics, 2018, 20 (5), pp.3614-3629. ⟨10.1039/C7CP06818B⟩

Article dans une revue hal-02104390v1
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Degradation of LiTfO/TEGME and LiTfO/DME Electrolytes in Li-O<sub>2</sub> Batteries

Marco Carboni , Andrea Giacomo Marrani , Riccardo Spezia , Sergio Brutti

Journal of The Electrochemical Society, 2018, 165, pp.118-125. ⟨10.1149/2.0331802jes⟩

Article dans une revue hal-02104480v1
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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 & Astrophysics - A&A, 2018, 610 (A&A), pp.A26. ⟨10.1051/0004-6361/201731610⟩

Article dans une revue hal-02104460v1

Roles of Hydration for Inducing Decomposition of 2-Deoxy- d -ribose by Ionization of Oxygen K -Shell Electrons

Kentaro Fujii , Yudai Izumi , Ayumi Narita , Krishna Kamol Ghose , Pablo Lopez-Tarifa et al.

Radiation Research, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩

Article dans une revue hal-02104384v1

Unimolecular Fragmentation of Deprotonated Diproline [Pro<sub>2</sub>-H]<sup>−</sup> Studied by Chemical Dynamics Simulations and IRMPD Spectroscopy

Ana Martín-Sómer , Jonathan Martens , Josipa Grzetic , William L. Hase , Jos Oomens et al.

Journal of Physical Chemistry A, 2018, 122 (10), pp.2612-2625. ⟨10.1021/acs.jpca.7b11873⟩

Article dans une revue hal-02104393v1

Threshold for shattering fragmentation in collision-induced dissociation of the doubly protonated tripeptide TIK(H<sup>+</sup>)<sub>2</sub>

Veronica Macaluso , Zahra Homayoon , Riccardo Spezia , William L. Hase

Physical Chemistry Chemical Physics, 2018, 20 (30), pp.19744-19749. ⟨10.1039/C8CP02577K⟩

Article dans une revue hal-02104396v1
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Graph theory for automatic structural recognition in molecular dynamics simulations

S. Bougueroua , Riccardo Spezia , S. Pezzotti , S. Vial , F. Quessette et al.

The Journal of Chemical Physics, 2018, 149 (18), pp.184102. ⟨10.1063/1.5045818⟩

Article dans une revue hal-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⟩

Article dans une revue 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⟩

Article dans une revue hal-01688317v1

Structural and energetic properties of La<sup>3+</sup> 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⟩

Article dans une revue hal-01575086v1
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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⟩

Article dans une revue hal-01575084v1

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⟩

Article dans une revue hal-01626373v1

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⟩

Article dans une revue hal-01575081v1

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⟩

Article dans une revue hal-01575063v1

How Does Ce<sup>III</sup> 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⟩

Article dans une revue hal-01575067v1
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Filosofia della chimica

Riccardo Spezia

APhEx (Analytical and Philosophical Explanation), 2017, 15

Article dans une revue hal-01575060v1

Fermi resonance in CO<sub>2</sub>: Mode assignment and quantum nuclear effects from first principles molecular dynamics

Marie Basire , Félix Mouhat , Guillaume Fraux , Amélie Bordage , Jean-Louis Hazemann et al.

The Journal of Chemical Physics, 2017, 146 (13), pp.134102. ⟨10.1063/1.4979199⟩

Article dans une revue hal-01575066v1

Gas-phase reactivity of [Ca(formamide)]<sup>2+</sup> 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⟩

Article dans une revue hal-01575054v1

Characterization of Protonated Model Disaccharides from Tandem Mass Spectrometry and Chemical Dynamics Simulations

Estefania Rossich Molina , Ane Eizaguirre , Violette Haldys , Dominique Urban , Gilles Doisneau et al.

ChemPhysChem, 2017, 18 (19), pp.2812 - 2823. ⟨10.1002/cphc.201700202⟩

Article dans une revue hal-01626382v1

Post Transition State Dynamics in Gas Phase Reactivity : The Importance of Bifurcations and Rotational Activation.

Ana Martín-Sómer , Manuel Yáñez , William L. Hase , Marie-Pierre Gaigeot , Riccardo Spezia

Journal of Chemical Theory and Computation, 2016, 12 (3), pp.974-982. ⟨10.1021/acs.jctc.5b01135⟩

Article dans une revue hal-01386209v1
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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⟩

Article dans une revue hal-01386212v1

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⟩

Article dans une revue hal-01386211v1

Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales

Riccardo Spezia , Ana Martín-Sómer , Veronica Macaluso , Zahra Homayoon , Subha Pratihar et al.

Faraday Discussions, 2016, 195, pp.599-618. ⟨10.1039/C6FD00126B⟩

Article dans une revue hal-02065259v1

Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th<sup>4+</sup>

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⟩

Article dans une revue hal-01386207v1
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Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer : The Role of Isomers and Nuclear Quantum Effects

Matias R Fagiani , Arald Knorke , Tim Esser , Nadja Heine , Conrad Wolke et al.

Physical Chemistry Chemical Physics, 2016, 18 (38), pp.26743-26754. ⟨10.1039/c6cp05217g⟩

Article dans une revue hal-01386215v1
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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⟩

Article dans une revue hal-01386210v1

Gas phase fragmentation mechanisms of protonated testosterone as revealed by chemical dynamics simulations.

Giae Lee , Eunkyung Park , Heesun Chung , Yannick Jeanvoine , Kihyung Song et al.

International Journal of Mass Spectrometry, 2016, 407, pp.40-50. ⟨10.1016/j.ijms.2016.07.001⟩

Article dans une revue hal-01386213v1

1,2-Dimethoxyethane Degradation Thermodynamics in Li−O<sub>2</sub> 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⟩

Article dans une revue istex hal-02065235v1

Model Simulations of the Thermal Dissociation of the TIK(H<sup>+</sup>)<sub>2</sub> Tripeptide: Mechanisms and Kinetic Parameters

Zahra Homayoon , Subha Pratihar , Edward Dratz , Ross Snider , Riccardo Spezia et al.

Journal of Physical Chemistry A, 2016, 120 (42), pp.8211 - 8227. ⟨10.1021/acs.jpca.6b05884⟩

Article dans une revue hal-01626381v1

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⟩

Article dans une revue istex hal-01219476v1

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⟩

Article dans une revue istex hal-01158926v1
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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⟩

Article dans une revue hal-01224902v1

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

Vincent Brites , Alvaro Cimas , Riccardo Spezia , Nicolas Sieffert , J.T. Lisy et al.

Journal of Chemical Theory and Computation, 2015, 11 (3), pp.871-883. ⟨10.1021/ct5008197⟩

Article dans une revue hal-01219481v1
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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⟩

Article dans une revue hal-01385397v1

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⟩

Article dans une revue hal-01385386v1

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⟩

Article dans une revue hal-01219485v1

Collision-induced dissociation pathways of protonated Gly<sub>2</sub>NH<sub>2</sub> and Gly<sub>3</sub>NH<sub>2</sub> 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⟩

Article dans une revue hal-01220092v1

Unimolecular Fragmentation Induced By Low Energy Collision: Statistically Or Dynamically Driven?

Martin-Somer Ana , Manuel Yanez , Marie-Pierre Gaigeot , Riccardo Spezia

Journal of Physical Chemistry A, 2014, 118 (46), pp.10882-10893. ⟨10.1021/JP5076059⟩

Article dans une revue hal-01219471v1

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⟩

Article dans une revue hal-01219468v1

A RRKM study and DFT assessment on gas-phase fragmentation of Formamide-M<sup>2+</sup> (M=Ca, Sr)

Martin-Somer Ana , Marie-Pierre Gaigeot , Manuel Yanez , Riccardo Spezia

Physical Chemistry Chemical Physics, 2014, 16 (28), pp.14813-14825. ⟨10.1039/C4CP01756K⟩

Article dans une revue hal-01077289v1

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⟩

Article dans une revue hal-00976350v1

Fermi resonance as a tool for probing peridinin environment

E. Kish , M.M. Mendes Pinto , D. Bovi , M. Basire , L. Guidoni et al.

Journal of Physical Chemistry B, 2014, 118 (22), pp.5873-5881. ⟨10.1021/jp501667t⟩

Article dans une revue hal-01011266v1

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⟩

Article dans une revue hal-01060451v1
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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⟩

Article dans une revue 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 et al.

Journal of Physical Chemistry C, 2014, 118 (42), pp.24730-24740. ⟨10.1021/jp504147s⟩

Article dans une revue 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⟩

Article dans une revue hal-01077296v1

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 et al.

Physical Chemistry Chemical Physics, 2014, 16 (8), pp.3693-3705. ⟨10.1039/C3CP54001D⟩

Article dans une revue hal-00976347v1

UO<sub>2</sub><sup>2+</sup> 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 et al.

Journal of the American Chemical Society, 2014, 136 (50), pp.17484-17494. ⟨10.1021/JA5087563⟩

Article dans une revue 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⟩

Article dans une revue hal-01077291v1

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⟩

Article dans une revue hal-00905146v1

p<sup>Ka</sup> of silicic acid in presence of La<sup>3+</sup> 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⟩

Article dans une revue hal-00918858v1

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⟩

Article dans une revue hal-00797819v1
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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 et al.

International Journal of Mass Spectrometry, 2013, 335, pp.33-44. ⟨10.1016/j.ijms.2012.11.001⟩

Article dans une revue 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 et al.

Tetrahedron Letters, 2013, 54 (37), pp.5004-5006. ⟨10.1016/j.tetlet.2013.06.122⟩

Article dans une revue istex hal-00859366v1
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Reactivity of Lanthanoid Mono-Cations with Ammonia : a Combined Inductively Coupled Plasma Mass Spectrometry and Computational Investigation

Alexandre Quemet , Pierre Vitorge , Alvaro Cimas , Shengsi Liu , Jean-Yves Salpin et al.

International Journal of Mass Spectrometry, 2013, 334, pp.27-37. ⟨10.1016/j.ijms.2012.10.005⟩

Article dans une revue hal-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 et al.

Physical Chemistry Chemical Physics, 2013, 15 (22), pp.8684-8691. ⟨10.1039/c3cp50842k⟩

Article dans une revue hal-00859365v1

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⟩

Article dans une revue istex hal-00797816v1

Unravelling the hydration structure of ThX<sub>4</sub> (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⟩

Article dans une revue 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⟩

Article dans une revue istex hal-00733880v1

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⟩

Article dans une revue hal-00747987v1

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⟩

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Collision induced dissociation of doubly-charged ions : Coulomb explosion vs neutral loss in [Ca(urea)]<sup>2+</sup> gas phase unimolecular reactivity via chemical dynamics simulations.

Riccardo Spezia , Alvaro Cimas , Marie-Pierre Gaigeot , Jean-Yves Salpin , Kihyung Song et al.

Physical Chemistry Chemical Physics, 2012, 14 (33), pp.11724-11736. ⟨10.1039/C2CP41379E⟩

Article dans une revue hal-00733882v1

Structure and stability of charged clusters

Marc A. Miller , David Bonhommeau , Christopher J. Heard , Yuyoung Shin , Riccardo Spezia et al.

Journal of Physics: Condensed Matter, 2012, 24 (28), pp.284130. ⟨10.1088/0953-8984/24/28/284130⟩

Article dans une revue hal-00733879v1

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⟩

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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 of Physical Chemistry A, 2011, 115 (16), pp.3720-3735. ⟨10.1021/jp106096m⟩

Article dans une revue hal-00616987v1

Collision Induced Dissocia- tion of Protonated Urea with N<sub>2</sub> : Effects of Rotational Energy on Reactivity and Energy Transfer via Chemical Dynamics Simulations

Yannick Jeanvoine , Marie-Pierre Gaigeot , William L. Hase , Kihyung Song , Riccardo Spezia

International Journal of Mass Spectrometry, 2011, 308 (2-3), pp.289-298. ⟨10.1016/j.ijms.2011.07.029⟩

Article dans une revue istex hal-00643086v1

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

D. Bovi , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot , B. Chazallon et al.

Physical Chemistry Chemical Physics, 2011, 13 (47), pp.20954-20964. ⟨10.1039/C1CP21985E⟩

Article dans une revue hal-00653378v1

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

Paola d'Angelo , Andrea Zitolo , Valentina Migliorati , Giovanni Chillemi , Magali Duvail et al.

Inorganic Chemistry, 2011, 50 (10), pp.4572-4579. ⟨10.1021/ic200260r⟩

Article dans une revue hal-00616990v1

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⟩

Article dans une revue hal-00616991v1

Stability and Instability of the Isoelectronic UO<sub>2</sub><sup>2+</sup> and PaO<sub>2</sub><sup>+</sup> 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⟩

Article dans une revue hal-00616985v1

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⟩

Article dans une revue hal-00616980v1

Cu<sup>2+</sup> 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⟩

Article dans une revue istex hal-00511025v1

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

Cyril Terrier , Pierre Vitorge , Marie-Pierre Gaigeot , Riccardo Spezia , Rodolphe Vuilleumier

The Journal of Chemical Physics, 2010, 133 (4), pp.044509. ⟨10.1063/1.3460813⟩

Article dans une revue hal-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 et al.

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

Article dans une revue 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⟩

Article dans une revue istex hal-00535910v1
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Protonated urea collision-induced dissociation. Comparison of experiments and chemical dynamics simulations

Riccardo Spezia , Jean-Yves Salpin , Marie-Pierre Gaigeot , William L. Hase , Kihyung Song

Journal of Physical Chemistry A, 2009, 113 (50), pp.13853-13862. ⟨10.1021/jp906482v⟩

Article dans une revue hal-00440381v1

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⟩

Article dans une revue hal-00366914v1

Mn<sup>2+</sup>-, Fe<sup>2+</sup>-, Co<sup>2+</sup>-, Ni<sup>2+</sup>-, Cu<sup>2+</sup>-, and Zn<sup>2+</sup>-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⟩

Article dans une revue hal-00403285v1

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⟩

Article dans une revue hal-00431633v1

What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water

Magali Duvail , Paola d'Angelo , Marie-Pierre Gaigeot , Pierre Vitorge , Riccardo Spezia

Radiochimica Acta, 2009, 97 (7), pp.339-346. ⟨10.1524/ract.2009.1616⟩

Article dans une revue hal-00403284v1

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⟩

Article dans une revue 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⟩

Article dans une revue istex hal-00281352v1

Solvation of Co(III)-Cysteinato complexes in water: A DFT-based molecular dynamics study

Riccardo Spezia , Carole Bresson , Christope den Auwer , Marie-Pierre Gaigeot

Journal of Physical Chemistry B, 2008, 112 (20), pp.6490-6499. ⟨10.1021/jp075774h⟩

Article dans une revue istex hal-00281244v1

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

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A combined spectroscopic and theoretical approach to investigate structural properties of Co(II)/Co(III) tris-cysteinato complexes in aqueous medium

Carole Bresson , Riccardo Spezia , Stéphane Esnouf , Pier Lorenzo Solari , Stéphanie Coantic et al.

New Journal of Chemistry, 2007, 31 (10), pp.1789. ⟨10.1039/b707055a⟩

Article dans une revue istex cea-02512569v1

Temperature dependence of hydrated La<sup>3+</sup> 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⟩

Article dans une revue istex hal-00184474v1

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⟩

Article dans une revue istex hal-00137646v1

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⟩

Article dans une revue hal-00137632v1

Co<sup>2+</sup> 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⟩

Article dans une revue istex hal-00137623v1

Toward a DFT-based Molecular Dynamics Description of Co(II) Binding in Sulfur-Rich Peptides

Riccardo Spezia , Thierry Cartailler , Jeanine Tortajada , Guewen Tournois , Marie-Pierre Gaigeot

Physical Chemistry Chemical Physics, 2006, 8 (17), pp.2040-2050. ⟨10.1039/b517688c⟩

Article dans une revue istex hal-00137624v1

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

Riccardo Spezia , Magali Duvail , Pierre Vitorge , Thierry Cartailler , Jeanine Tortajada et al.

Journal of Physical Chemistry A, 2006, 110 (48), pp.13081-13088. ⟨10.1021/jp064688z⟩

Article dans une revue istex hal-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 et al.

Biochimie, 2006, 88 (11), pp.1619-1629. ⟨10.1016/j.biochi.2006.09.003⟩

Article dans une revue istex in2p3-00129377v1
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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⟩

Article dans une revue hal-00199373v1

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

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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⟩

Article dans une revue hal-00199371v1

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

Article dans une revue hal-00137638v1

Conformational Fluctuations and Electronic Properties in Myoglobin.

Massimiliano Aschi , Costantino Zazza , Riccardo Spezia , Cecilia Bossa , Alfredo Di Nola et al.

Journal of Computational Chemistry, 2004, 25, pp.974

Article dans une revue 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 et al.

Molecular Simulation, 2004, 30 (11 & 12), pp.749-754. ⟨10.1080/0892702042000270142⟩

Article dans une revue hal-00203013v1

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 et al.

Biophysical Journal, 2003, 84, pp.2805

Article dans une revue hal-00137641v1

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

Article dans une revue hal-00137642v1

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 et al.

The Italian Journal of biochemistry., 2002, 52, pp.91

Article dans une revue hal-00138901v1

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

Article dans une revue 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

Article dans une revue hal-00137634v1

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

Article dans une revue hal-00137639v1

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

Article dans une revue 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

Communication dans un congrès hal-01224892v1

Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics

D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot et al.

8th European Biophysics Congress, Aug 2011, Budapest, Hungary

Communication dans un congrès hal-00641853v1

Vibrational spectroscopy of biomolecules by mixed quantum / classical molecular dynamics

D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot et al.

CPMD : Extending the limits of Ab initio Molecular Dynamics Simulations for Chemistry, Materials Science and Biophysics, Sep 2011, Barcelone, Spain

Communication dans un congrès hal-00641856v1

Vibrational spectroscopy of biomolecules by mixed Quantum/Classical Moleular Dynamics

D. Bovi , R. Spezia , A. Mezzetti , R. Vuilleumier , M.P. Gaigeot et al.

Journées de la société Française de photosynthèse, May 2011, Paris, France

Communication dans un congrès hal-00640133v1

Very heavy metals in water

Riccardo Spezia

Cecam Workshop: Aqueous Solvation of Ions, Feb 2010, Zurich, Switzerland

Communication dans un congrès hal-00466179v1

Modelling Mass Spectrometry Electrospray Ionization (ESI-MS).

David Bonhommeau , Yasmina Geha , Riccardo Spezia , Marie-Pierre Gaigeot , Marc A. Miller

Gordon Research Conference “Gaseous Ions: Structure, Energetics & Reactions”, Mar 2009, Galveston, United States

Communication dans un congrès hal-00366915v1

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

Jean-Yves Salpin , Edith Nicol , Thierry Besson , William Buchmann , Marie-Pierre Gaigeot et al.

35th congress of theoretical chemists of latin expression 35th QUITEL, Sep 2009, San Andres, Colombia

Communication dans un congrès hal-00514248v1

Modélisation de la complexation des méteaux dans différents milieux

Riccardo Spezia

Seminaire Speciation, Jan 2008, Montpellier, France

Communication dans un congrès hal-00263643v1

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

Communication dans un congrès hal-00346876v1

Application of time-resolved FTIR difference spectroscopy to photosynthetic systems: biophysical insights and chemometric data analysis

A. Mezzetti , L. Blanchet , C. Ruckebusch , A. de Juan , J.P. Huvenne et al.

12th European Conference on the Spectroscopy of Biological Molecules, Sep 2007, Bobigny, France

Communication dans un congrès hal-00335284v1

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

Riccardo Spezia

ACTINET Workshop, Oct 2007, Avignon, France

Communication dans un congrès hal-00263637v1

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

Communication dans un congrès hal-00161664v1

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

Communication dans un congrès hal-00161622v1

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

Communication dans un congrès hal-00147081v1

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

Communication dans un congrès hal-00147079v1

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

Communication dans un congrès hal-00147078v1

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

Communication dans un congrès hal-00147080v1

Environmental Effects on Conical Intersections.

Riccardo Spezia , Irene Burghardt , James T. Hynes

3rd Workshop on Molecular Theories and Simulations, 2004, Gaeta, Italy

Communication dans un congrès hal-00147077v1

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

Communication dans un congrès hal-00147076v1

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

Communication dans un congrès hal-00147075v1

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

Riccardo Spezia

1st Workshop on Molecular Theories and Simulations, 2002, Gaeta, Italy

Communication dans un congrès hal-00147074v1
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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 et al.

39th informal meeting on mass spectrometry, May 2023, Paris, France

Poster de conférence hal-04247713v1
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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

Poster de conférence hal-01890967v1
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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

Poster de conférence hal-01389179v1
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Simulations de dynamique directe pour étudier la dissociation induite par collisions des biomolécule

Riccardo Spezia , Yannick Jeanvoine , Jean-Yves Salpin , Marie-Pierre Gaigeot , Pablo Martin-Gago et al.

SMAP 2011 (spectrométrie de masse et analyse protéomique), Sep 2011, Avignon, France. pp.208, 2011

Poster de conférence hal-00760096v1

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

Jean-Yves Salpin , Riccardo Spezia , Marie-Pierre Gaigeot , Jeanine Tortajada , Debora Scuderi et al.

Gordon Research Conference : Biological molecules in the gas phase, 2007, Bates College, Lewinston (ME), United States

Poster de conférence hal-00166789v1

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

Jean-Yves Salpin , Riccardo Spezia , Marie-Pierre Gaigeot , Jeanine Tortajada , Debora Scuderi et al.

24e Journées françaises de spectrométrie de masse (JFSM) Spectrométrie de masse et analyse protéomique (SMAP), Sep 2007, Pau, France

Poster de conférence hal-00174033v1

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

Poster de conférence hal-00184480v1

Division de Chimie Physique

Debora Scuderi , Sophie Sobanska , Paul Rigny , Patrice Malfreyt , Stanislas Pomeret et al.

EDP Sciences. Les 150 ans de la Société Française de Physique, pp.219, 2023, 978-2-7598-3075-6

Chapitre d'ouvrage hal-04268890v1

Origin of life

Riccardo Spezia , Yannick Jeanvoine , Debora Scuderi

Pierre Pontarotti. Origin and evolution of biodiversity, Springer, pp.277-292, 2018

Chapitre d'ouvrage hal-04130678v1

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⟩

Chapitre d'ouvrage hal-02105221v1

Theoretical methods for vibrational spectroscopy and collision induced dissociation in the gas phase

Marie-Pierre Gaigeot , Riccardo Spezia

Springer. Gas-Phase Spectroscopy for the Structural Characterization of Biological Molecules, 2015

Chapitre d'ouvrage hal-01219478v1

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

Dominique Barth , Sana Bougueroua , Marie-Pierre Gaigeot , Franck Quessette , Riccardo Spezia et al.

Springer. Information Sciences and Systems 2015 : 30th International Symposium on Computer and Information Sciences (ISCIS 2015), 363, pp.319, 2015

Chapitre d'ouvrage hal-01220093v1

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

Chapitre d'ouvrage hal-00157948v1