Riccardo Spezia

170

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Publications

	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⟩ Article dans une revue hal-04082966v1
	Quasi-classical simulations of resonance Raman spectra based on path integral linearization Hugo Bessone , Rodolphe Vuilleumier , Riccardo Spezia Journal of Chemical Physics, 2023, 159, pp.024112. ⟨10.1063/5.0143862⟩ Article dans une revue hal-04158994v1
	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
	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
	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⟩ Article dans une revue hal-04225642v1
	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⟩ Article dans une revue insu-03656058v3
	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⟩ Article dans une revue hal-03940836v1
	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⟩ Article dans une revue hal-03775568v1
	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
	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⟩ Article dans une revue hal-03520093v1
	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⟩ Article dans une revue insu-03741359v1
	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
	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
	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
	Determination of kinetic properties in unimolecular dissociation of complex systems from graph-theory based analysis of an ensemble of reactive trajectories Ariel F Perez-Mellor , Riccardo Spezia Journal of Chemical Physics, 2021, 155 (12), pp.124103. ⟨10.1063/5.0058382⟩ Article dans une revue hal-03357686v1
	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⟩ Article dans une revue hal-03162869v1
	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
	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⟩ Article dans une revue hal-03249830v1
	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
	Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations Reed Nieman , Riccardo Spezia , Bhumika Jayee , Timothy K Minton , William L Hase Journal of Chemical Physics, 2020, 153, ⟨10.1063/5.0028253⟩ Article dans une revue hal-02998314v1
	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
	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
	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⟩ Article dans une revue hal-02565776v1
	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⟩ Article dans une revue hal-02565786v1
	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
	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⟩ Article dans une revue hal-02276433v1
	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
	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⟩ Article dans une revue hal-02154910v1
	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
	Response to “Comment on ‘On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii’” [J. Chem. Phys. 150 , 097101 (2019)] Riccardo Spezia , Valentina Migliorati , Paola D’angelo Journal of Chemical Physics, 2019, 150 (9), pp.097102. ⟨10.1063/1.5087193⟩ Article dans une revue hal-02104398v1
	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
	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⟩ Article dans une revue hal-02104480v1
	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⟩ Article dans une revue hal-02104396v1
	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⟩ Article dans une revue hal-02104393v1
	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⟩ Article dans une revue hal-02104384v1
	Graph theory for automatic structural recognition in molecular dynamics simulations S. Bougueroua , Riccardo Spezia , S. Pezzotti , S. Vial , F. Quessette Journal of Chemical Physics, 2018, 149 (18), pp.184102. ⟨10.1063/1.5045818⟩ Article dans une revue hal-03967341v1
	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
	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
	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⟩ Article dans une revue hal-02104390v1
	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⟩ Article dans une revue hal-02104460v1
	On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii Riccardo Spezia , Valentina Migliorati , Paola d'Angelo Journal of Chemical Physics, 2017, 147, pp.161707. ⟨10.1063/1.4989969⟩ Article dans une revue hal-01575081v1
	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
	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^III 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
	Filosofia della chimica Riccardo Spezia Aphex, 2017, 15 Article dans une revue hal-01575060v1
	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⟩ Article dans une revue hal-01575086v1
	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
	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⟩ 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 ChemPhysChem, 2017, 18 (19), pp.2812 - 2823. ⟨10.1002/cphc.201700202⟩ Article dans une revue hal-01626382v1
	Fermi resonance in CO₂: Mode assignment and quantum nuclear effects from first principles molecular dynamics Marie Basire , Félix Mouhat , Guillaume Fraux , Amélie Bordage , Jean-Louis Hazemann Journal of Chemical Physics, 2017, 146 (13), pp.134102. ⟨10.1063/1.4979199⟩ Article dans une revue hal-01575066v1
	Lutetium(III) aqua ion : On the dynamical structure of the heaviest lanthanoid hydration complex. Francesco Sessa , Riccardo Spezia , Paola d'Angelo Journal of Chemical Physics, 2016, 144 (22), pp.204505. ⟨10.1063/1.4951714⟩ Article dans une revue hal-01386211v1
	Synthesis of formamide and related organic species in the interstellar medium via chemical dynamics simulations. Riccardo Spezia , Yannick Jeanvoine , William L. Hase , Kihyung Song , Antonio Largo The Astrophysical Journal, 2016, 826, pp.107. ⟨10.3847/0004-637X/826/2/107⟩ Article dans une revue hal-01386212v1
	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⟩ Article dans une revue hal-01386215v1
	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 International Journal of Mass Spectrometry, 2016, 407, pp.40-50. ⟨10.1016/j.ijms.2016.07.001⟩ Article dans une revue hal-01386213v1
	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
	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⟩ Article dans une revue hal-01626381v1
	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⟩ Article dans une revue hal-02065235v1
	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⟩ Article dans une revue hal-02065259v1
	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⟩ Article dans une revue hal-01386207v1
	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 hal-01219476v1
	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
	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 Journal of Chemical Theory and Computation, 2015, 11 (3), pp.871-883. ⟨10.1021/ct5008197⟩ Article dans une revue hal-01219481v1
	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 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⟩ Article dans une revue hal-01220092v1
	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 hal-01158926v1
	Solvent Structure around Lanthanoid(III) Ions in Liquid DMSO As Revealed by Polarizable Molecular Dynamics Simulations Enrico Bodo , Riccardo Spezia , Veronica Macaluso Journal of Physical Chemistry B, 2015, 119 (42), pp.13347-13357. ⟨10.1021/acs.jpcb.5b06317⟩ Article dans une revue hal-01385397v1
	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
	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⟩ 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 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
	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
	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⟩ 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
	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⟩ Article dans une revue hal-00976347v1
	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⟩ 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
	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-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⟩ Article dans une revue hal-01077289v1
	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⟩ 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 Tetrahedron Letters, 2013, 54 (37), pp.5004-5006. ⟨10.1016/j.tetlet.2013.06.122⟩ Article dans une revue hal-00859366v1
	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⟩ Article dans une revue hal-00859365v1
	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⟩ Article dans une revue hal-00796104v1
	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 hal-00797816v1
	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^Ka 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⟩ 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
	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 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 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⟩ Article dans une revue hal-00797810v1
	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⟩ Article dans une revue hal-00733882v1
	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⟩ 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 Journal of Chemical Physics, 2012, 136 (18), pp.184503. ⟨10.1063/1.4705754⟩ Article dans une revue hal-00733877v1
	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⟩ Article dans une revue hal-00733878v1
	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⟩ Article dans une revue hal-00653378v1
	Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water Magali Duvail , Fausto Martelli , Pierre Vitorge , Riccardo Spezia Journal of Chemical Physics, 2011, 135, pp.044503. ⟨10.1063/1.3613699⟩ Article dans une revue hal-00616991v1
	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 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⟩ Article dans une revue hal-00643086v1
	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⟩ Article dans une revue hal-00616985v1
	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⟩ Article dans une revue hal-00616990v1
	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
	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⟩ Article dans une revue hal-00535909v1
	Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La³⁺ Cyril Terrier , Pierre Vitorge , Marie-Pierre Gaigeot , Riccardo Spezia , Rodolphe Vuilleumier Journal of Chemical Physics, 2010, 133 (4), pp.044509. ⟨10.1063/1.3460813⟩ Article dans une revue hal-00511026v1
	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 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⟩ Article dans une revue hal-00511025v1
	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
	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⟩ 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
	Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series Magali Duvail , Pierre Vitorge , Riccardo Spezia Journal of Chemical Physics, 2009, 130 (10), pp.104501. ⟨10.1063/1.3081143⟩ Article dans une revue hal-00366914v1
	Solvation effects on structure and dynamics of Co(III)-cysteine complexes in water : a DFT-based molecular dynamics study Riccardo Spezia , Carole Bresson , Christope den Auwer , Marie-Pierre Gaigeot Journal of Physical Chemistry B, 2008, 112 (20), pp.6490-6499. ⟨10.1021/jp075774h⟩ Article dans une revue 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⟩ 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 hal-00281352v1
	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⟩ Article dans une revue 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 hal-00137646v1
	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 Journal of Chemical Physics, 2007, 127, pp.034503 Article dans une revue hal-00164597v1
	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 , Pier Lorenzo Solari New Journal of Chemistry, 2007, 31 (10), pp.1789. ⟨10.1039/b707055a⟩ Article dans une revue cea-02512569v1
	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⟩ Article dans une revue hal-00137623v1
	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⟩ Article dans une revue in2p3-00129377v1
	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⟩ Article dans une revue hal-00137636v1
	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
	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 hal-00137624v1
	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
	Molecular Dynamics Simulations of the Ag+ or Na+ Cation with an Excess Electron in Bulk Water. Riccardo Spezia , Cédric Nicolas , Pierre Archirel , Anne Boutin Journal of Chemical Physics, 2004, 120, pp.5261 Article dans une revue hal-00137638v1
	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⟩ Article dans une revue hal-00203013v1
	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 Article dans une revue hal-00137643v1
	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 Article dans une revue hal-00137637v1
	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
	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 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
	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
	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
	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
	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 Article dans une revue 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 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 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 Journées de la société Française de photosynthèse, May 2011, Paris, France Communication dans un congrès hal-00640133v1
	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 Communication dans un congrès hal-00641853v1
	Very heavy metals in water Riccardo Spezia Cecam Workshop: Aqueous Solvation of Ions, Feb 2010, Zurich, Switzerland Communication dans un congrès 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 Communication dans un congrès 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 Communication dans un congrès 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 Communication dans un congrès hal-00346876v1
	Modélisation de la complexation des méteaux dans différents milieux Riccardo Spezia Seminaire Speciation, Jan 2008, Montpellier, France Communication dans un congrès hal-00263643v1
	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
	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 Communication dans un congrès hal-00184480v1
	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
	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
	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
	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
	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
	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
	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
	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
	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

	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 Poster de conférence hal-04247713v1
	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
	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
	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 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 24e Journées françaises de spectrométrie de masse (JFSM) Spectrométrie de masse et analyse protéomique (SMAP), Sep 2007, Pau, France Poster de conférence hal-00174033v1
	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 Poster de conférence hal-00166789v1

	Theoretical Mass Spectrometry Kihyung Song , Riccardo Spezia De Gruyter, 2018, 978-3-11-043489-7 Ouvrages hal-02105838v1

	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 Chapitre d'ouvrage 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⟩ Chapitre d'ouvrage hal-02105221v1
	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
	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 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

Riccardo Spezia

Présentation

Publications

Extending the competitive threshold collision-induced dissociation of Zn(II) ternary complexes using traveling-wave ion mobility-mass spectrometry

Quasi-classical simulations of resonance Raman spectra based on path integral linearization

Environmental and Nuclear Quantum Effects on Double Proton Transfer in the Guanine–Cytosine Base Pair

Hexafluoroisopropanol-Induced Facial Selectivity in a Hindered Diels–Alder Reaction

Light-induced infrared difference spectroscopy on three different forms of orange carotenoid protein: focus on carotenoid vibrations

A missing link in the nitrogen-rich organic chain on Titan

Quantum versus classical unimolecular fragmentation rate constants and activation energies at finite temperature from direct dynamics simulations

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes using Ion Mobility-Mass Spectrometry

How Symmetry Influences the Dissociation of Protonated Cyclic Peptides

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

Speciation and thermodynamic properties of La(III)-Cl complexes in hydrothermal fluids: A combined molecular dynamics and in situ X-ray absorption spectroscopy study

Efficient and Accurate Description of Diels‐Alder Reactions Using Density Functional Theory

In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool

Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

Determination of kinetic properties in unimolecular dissociation of complex systems from graph-theory based analysis of an ensemble of reactive trajectories

Formation of Co(II), Ni(II), Zn(II) complexes of alternative metal binding heptapeptides and nitrilotriacetic acid: Discovering new potential affinity tags

Stereospecific Collision-Induced Dissociation and Vibrational Spectroscopy of Protonated Cyclo (Tyr-Pro)

Structure and Collision-Induced Dissociation of the protonated cyclo His-Phe Dipeptide: Mechanistic Studies and Stereochemical Effects

Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions

Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations

Computer simulation of collision induced dissociation and isolobal analogy: The case of biotin and its analogs

Collisional dynamics simulations revealing fragmentation properties of Zn(II)-bound poly-peptide

Infrared-Assisted Synthesis of Prebiotic Glycine

Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

On the formation of propylene oxide from propylene in space: gas-phase reactions

Singlet oxygen from cation driven superoxide disproportionation and consequences for aprotic metal–O 2 batteries

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulation

L-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations

Fragmentation Spectra Prediction and DNA Adducts Structural Determination

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)]

The formation of urea in space. II. MP2 versus PM6 dynamics in determining bimolecular reaction products

Degradation of LiTfO/TEGME and LiTfO/DME Electrolytes in Li-O2 Batteries

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

Unimolecular Fragmentation of Deprotonated Diproline [Pro2-H]− Studied by Chemical Dynamics Simulations and IRMPD Spectroscopy

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

Graph theory for automatic structural recognition in molecular dynamics simulations

Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations

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

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

The formation of urea in space. I. Ion-molecule, neutral-neutral and radical gas phase reactions

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

Solvation Properties of the Actinide Ion Th(IV) in DMSO and DMSO:Water Mixtures through Polarizable Molecular Dynamics

Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study

Filosofia della chimica

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

Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions

Gas-phase reactivity of [Ca(formamide)]2+ complex : an example of different dynamical behaviours.

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

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

Lutetium(III) aqua ion : On the dynamical structure of the heaviest lanthanoid hydration complex.

Synthesis of formamide and related organic species in the interstellar medium via chemical dynamics simulations.

Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer : The Role of Isomers and Nuclear Quantum Effects

On the gas phase fragmentation of protonated uracil : a statistical perspective

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

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

Model Simulations of the Thermal Dissociation of the TIK(H+)2 Tripeptide: Mechanisms and Kinetic Parameters

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

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

Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th4+

XAS examination of glutathione cobalt complexes in solution.

Collision Induced Dissociation Mechanisms of Protonated Penta- and Octa-Glycine as Revealed by Chemical Dynamics Simulations.

Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments

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

Echinenone Vibrational Properties : From Solvents to the Orange Carotenoid Protein.

Collision-induced dissociation pathways of protonated Gly2NH2 and Gly3NH2 in the short time-scale limit by chemical dynamics and ion spectroscopy.

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

Solvent Structure around Lanthanoid(III) Ions in Liquid DMSO As Revealed by Polarizable Molecular Dynamics Simulations

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

Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications

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

Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis.

Galactose 6-sulfate collision induced dissociation using QM+MM chemical dynamics simulations and ESI-MS/MS experiments.

Fermi resonance as a tool for probing peridinin environment

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

Hydration properties of Lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations.

UO22+ Uptake by Proteins : Understanding the Binding Features of the Super Uranyl-Binding Protein and Design of a Protein with Higher Affinity.

Degradation of LiTfO/TEGME and LiTfO/DME Electrolytes in Li-O₂ Batteries

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

Unimolecular Fragmentation of Deprotonated Diproline [Pro₂-H]⁻ Studied by Chemical Dynamics Simulations and IRMPD Spectroscopy

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

How Does Ce^III Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study

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

Gas-phase reactivity of [Ca(formamide)]²⁺ complex : an example of different dynamical behaviours.

Fermi resonance in CO₂: Mode assignment and quantum nuclear effects from first principles molecular dynamics

Model Simulations of the Thermal Dissociation of the TIK(H⁺)₂ Tripeptide: Mechanisms and Kinetic Parameters

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

Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th⁴⁺

Collision-induced dissociation pathways of protonated Gly₂NH₂ and Gly₃NH₂ in the short time-scale limit by chemical dynamics and ion spectroscopy.

UO₂²⁺ Uptake by Proteins : Understanding the Binding Features of the Super Uranyl-Binding Protein and Design of a Protein with Higher Affinity.

A RRKM study and DFT assessment on gas-phase fragmentation of Formamide-M²⁺ (M=Ca, Sr)

p^Ka of silicic acid in presence of La³⁺ using single sweep method coupled to DFT-based molecular dynamics

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

Unravelling the hydration structure of ThX₄ (X=Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy.

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

Stability and Instability of the Isoelectronic UO₂²⁺ and PaO₂⁺ Actinyl Oxo-Cations in Aqueous Solution from Density Functional Theory Based Molecular Dynamics

Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La³⁺

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

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

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

Co²⁺ Binding Cysteine and Selenocysteine : A DFT Study

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