Nombre de documents

116


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-....    CR1 CNRS au LAMBE, Université d'Evry Val D'Essonne.

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

  • 2006-... Member of the American Chemical Society.
  • 2014-... Member of the Societé de Chimie de France.
  • 2015-... Member of the Società Chimica Italiana.


Article dans une revue93 documents

  • Riccardo Spezia, Estefania Rossich Molina, Ane Eizaguirre, Violette Haldys, Dominique Urban, et al.. Characterization of Protonated Model Disaccharides from Tandem Mass Spectrometry and Chemical Dynamics Simulations. ChemPhysChem, Wiley-VCH Verlag, 2017, 18 (19), pp.2812 - 2823. 〈10.1002/cphc.201700202〉. 〈hal-01626382〉
  • Serva Alessandra, Valentina Migliorati, Riccardo Spezia, Paola D'Angelo. How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study. Chemistry - A European Journal, Wiley-VCH Verlag, 2017, 23, pp.8424. 〈10.1002/chem.201604889〉. 〈hal-01575067〉
  • Riccardo Spezia. Filosofia della chimica. Aphex, 2017, 15. 〈hal-01575060〉
  • Riccardo Spezia, Knecht Stefan, Benedetta Mennucci. Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions. PCCP : Physical chemistry chemical physics, Royal Society of Chemistry, 2017, 19, pp.17156. 〈10.1039/c7cp02941a〉. 〈hal-01575084〉
  • Marie Basire, Félix Mouhat, Guillaume Fraux, Amélie Bordage, Jean-Louis Hazemann, et al.. Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (13), pp.134102. 〈10.1063/1.4979199〉. 〈hal-01575066〉
  • Riccardo Spezia, Valentina Migliorati, Paola D'Angelo. 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. Journal of Chemical Physics, American Institute of Physics, 2017, 147, pp.161707. 〈10.1063/1.4989969〉. 〈hal-01575081〉
  • Riccardo Spezia, Maria Montagna, Enrico Bodo. Structural and energetic properties of La3þ in water/DMSO mixtures. Journal of Molecular Structure, Elsevier, 2017, 1148, pp.381. 〈10.1016/j.molstruc.2017.07.068〉. 〈hal-01575086〉
  • Riccardo Spezia, Maria Montagna, Enrico Bodo. Solvation Properties of the Actinide Ion Th(IV) in DMSO and DMSO:Water Mixtures through Polarizable Molecular Dynamics. Inorganic Chemistry, American Chemical Society, 2017, 56 (19), pp.11929 - 11937. 〈10.1021/acs.inorgchem.7b01900〉. 〈hal-01626373〉
  • Riccardo Spezia, Emilio Martinez-Nunez, Vazquez Saulo, William Hase. Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces. Philosophical Transactions of the Royal Society A: Physical and Engineering Sciences (1990–1995), Royal Society, The, 2017, 375, pp.20170035. 〈10.1098/rsta.2017.0035〉. 〈hal-01575063〉
  • Martin-Somer Ana, Riccardo Spezia, Manuel Yanez. Gas-phase reactivity of [Ca(formamide)]2+ complex : an example of different dynamical behaviours. . Philosophical Transactions of the Royal Society A: Physical and Engineering Sciences (1990–1995), Royal Society, The, 2017, 375, pp.20160196. 〈10.1098/rsta.2016.0196〉. 〈hal-01575054〉
  • Estefania Rossich-Molina, Jean-Yves Salpin, Riccardo Spezia, Emilio Martinez-Nunez. On the gas phase fragmentation of protonated uracil : a statistical perspective.. PCCP : Physical chemistry chemical physics, Royal Society of Chemistry, 2016, 18, pp.14980. 〈10.1039/c6cp01657j〉. 〈hal-01386210〉
  • Matias Fagiani, Arald Knorke, Tim Esser, Nadja Heine, Conrad Wolke, et al.. Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer : The Role of Isomers and Nuclear Quantum Effects.. PCCP : Physical chemistry chemical physics, Royal Society of Chemistry, 2016, 18, pp.26743. 〈10.1039/c6cp05217g〉. 〈hal-01386215〉
  • Maria Montagna, Yannick Jeanvoine, Riccardo Spezia, Enrico Bodo. Structure, Stability and Electronic Properties of DMSO and DMF clusters containing Th4+.. Journal of the Chemical Society A: Inorganic, Physical, Theoretical, Royal Society of Chemistry, 2016, 120, pp.4778. 〈10.1021/acs.jpca.5b12007〉. 〈hal-01386207〉
  • Riccardo Spezia, Yannick Jeanvoine, William Hase, Kihyung Song, Antonio Largo. Synthesis of formamide and related organic species in the interstellar medium via chemical dynamics simulations.. Astrophysical Journal, American Astronomical Society, 2016, 826, pp.107. 〈10.3847/0004-637X/826/2/107〉. 〈hal-01386212〉
  • Francesco Sessa, Riccardo Spezia, Paola D'Angelo. Lutetium(III) aqua ion : On the dynamical structure of the heaviest lanthanoid hydration complex. . Journal of Chemical Physics, American Institute of Physics, 2016, 144, pp.204505. 〈10.1063/1.4951714〉. 〈hal-01386211〉
  • Riccardo Spezia, Zahra Homayoon, Subha Pratihar, Edward Dratz, Ross Snider, et al.. Model Simulations of the Thermal Dissociation of the TIK(H + ) 2 Tripeptide: Mechanisms and Kinetic Parameters. Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (42), pp.8211 - 8227. 〈10.1021/acs.jpca.6b05884〉. 〈hal-01626381〉
  • Giae Lee, Eunkyung Park, Heesun Chung, Yannick Jeanvoine, Kihyung Song, et al.. Gas phase fragmentation mechanisms of protonated testosterone as revealed by chemical dynamics simulations.. International Journal of Mass Spectrometry, Elsevier, 2016, 407, pp.40. 〈10.1016/j.ijms.2016.07.001〉. 〈hal-01386213〉
  • Ana Martín-Sómer, Manuel Yáñez, William Hase, Marie-Pierre Gaigeot, Riccardo Spezia. Post Transition State Dynamics in Gas Phase Reactivity : The Importance of Bifurcations and Rotational Activation.. Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12, pp.974. 〈10.1021/acs.jctc.5b01135〉. 〈hal-01386209〉
  • Elizabeth Kish, Maria Manuela Mendes Pinto, Diana Kirilovsky, Riccardo Spezia, Bruno Robert. Echinenone vibrational properties: From solvents to the orange carotenoid protein.. BBA - Biochimica et Biophysica Acta, Elsevier, 2015, 1847 (10), pp.1044-54. 〈10.1016/j.bbabio.2015.05.010〉. 〈hal-01447782〉
  • Estefania Rossich-Molina, Daniel Ortiz, Jean-Yves Salpin, Riccardo Spezia. Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments. Journal of Mass Spectrometry, Wiley-Blackwell, 2015, 50 (12), pp.1340-1351. 〈10.1002/jms.3704〉. 〈hal-01224902〉
  • Enrico Bodo, Riccardo Spezia, Veronica Macaluso. Solvent Structure around Lanthanoid(III) Ions in Liquid DMSO As Revealed by Polarizable Molecular Dynamics Simulations. Journal of Physical Chemistry B, American Chemical Society, 2015, 119, pp.13347. 〈10.1021/acs.jpcb.5b06317〉. 〈hal-01385397〉
  • Carole Bresson, Riccardo Spezia, Pier Lorenzo Solari, C.K. Jankowski, Christope Den Auwer. XAS examination of glutathione cobalt complexes in solution.. Journal of Inorganic Biochemistry, Elsevier, 2015, 142, pp.126. 〈hal-01219476〉
  • Riccardo Spezia, Soo-Bok Lee, Ara Cho, Kihyung Song. Collision Induced Dissociation Mechanisms of Protonated Penta- and Octa-Glycine as Revealed by Chemical Dynamics Simulations.. International Journal of Mass Spectrometry, Elsevier, 2015, 392, pp.125. 〈10.1016/j.ijms.2015.10.001〉. 〈hal-01385386〉
  • Riccardo Spezia, Jonathan K. Martens, Jos Oomens, Kihyung Song. Collision-induced dissociation pathways of protonated Gly2NH2 and Gly3NH2 in the short time-scale limit by chemical dynamics and ion spectroscopy.. International Journal of Mass Spectrometry, Elsevier, 2015, 388, pp.40. 〈hal-01220092〉
  • Vincent Brites, Alvaro Cimas, Riccardo Spezia, Nicolas Sieffert, J.T. Lisy, et al.. Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species.. Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11, pp.871. 〈hal-01219481〉
  • Elizabeth Kish, M.M. Mendes Pinto, Diana Kirilovsky, Riccardo Spezia, Bruno Robert. Echinenone Vibrational Properties : From Solvents to the Orange Carotenoid Protein.. Biochimica et Biophysica Acta (BBA) - Reviews on Bioenergetics, Elsevier, 2015, 1847, pp.1044. 〈hal-01219485〉
  • Carboni Marco, Riccardo Spezia, Brutti Sergio. Perfluoroalkyl-fluorophosphate anions for high voltage electrolytes in lithium cells: a DFT study.. Journal of Physical Chemistry C, American Chemical Society, 2014, 118, pp.24221-24230. 〈hal-01077296〉
  • Pere Mirò, Vlaisavljevich Bess, Allison Dzuback, Hu Shuxian, Peter Burns, et al.. Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications.. Journal of Physical Chemistry C, American Chemical Society, 2014, 118, pp.24730-24740. 〈hal-01077293〉
  • Enrico Bodo, Mara Chiricotto, Riccardo Spezia. Structural, Energetic, and Electronic Properties of La(III)−Dimethyl Sulfoxide Clusters. Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.11602. 〈10.1021/jp507312y〉. 〈hal-01219468〉
  • Martin-Somer Ana, Manuel Yanez, Marie-Pierre Gaigeot, Riccardo Spezia. Unimolecular Fragmentation Induced By Low Energy Collision: Statistically Or Dynamically Driven?. Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.10882. 〈hal-01219471〉
  • Samuel O. Odoh, G.C. Bondarevsky, J. Karpus, Q. Cui, C. He, et al.. UO22+ Uptake by Proteins : Understanding the Binding Features of the Super Uranyl-Binding Protein (SUP) and Design of a Protein with Higher Affinity.. Journal of the American Chemical Society, American Chemical Society, 2014, 136, pp.17484. 〈hal-01219472〉
  • Daniel Ortiz, Jean-Yves Salpin, Kihyung Song, Riccardo Spezia. Galactose 6-sulfate collision induced dissociation using QM+MM chemical dynamics simulations and ESI-MS/MS experiments.. International Journal of Mass Spectrometry, Elsevier, 2014, 358, pp.25-35. 〈hal-00976342〉
  • Fausto Martelli, Yannick Jeanvoine, Thomas Vercouter, Cesar Beuchat, Rodolphe Vuilleumier, et al.. Hydration properties of Lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16, pp.3693-3705. 〈hal-00976347〉
  • Martin-Somer Ana, Marie-Pierre Gaigeot, Manuel Yanez, Riccardo Spezia. RRKM Study and DFT Assessment on Gas-Phase Fragmentation of Formamide-M2+ (M=Ca, Sr).. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16, pp.14813-14825. 〈hal-01077289〉
  • Riccardo Spezia, Yannick Jeanvoine, Cesar Beuchat, Laura Gagliardi, Rodolphe Vuilleumier. Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16, pp.5824-5832. 〈hal-00976350〉
  • Riccardo Spezia, Yannick Jeanvoine, Rodolphe Vuilleumier. Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water.. Journal of Molecular Modeling, Springer Verlag (Germany), 2014, 20, pp.2398. 〈hal-01077291〉
  • Maurizio Barontini, Ilaria Proietti Silvestri, V. Nardi, Paolo Bovicelli, L. Pari, et al.. Easy Eco-Friendly Phenonium Ion Production from Phenetyl Alcohols in Dimethyl Carbonate. Tetrahedron Letters, Elsevier, 2013, 54 (37), pp.5004. 〈hal-00859366〉
  • Fausto Martelli, Sacha Abadie, J.-P. Simonin, Rodolphe Vuilleumier, Riccardo Spezia. Lanthanoids(III) and actinoids(III) in water : diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations. Pure and Applied Chemistry, De Gruyter, 2013, 85, pp.237. 〈hal-00797819〉
  • Alexandre Quémet, Pierre Vitorge, Alvaro Cimas, Shengsi Liu, Jean-Yves Salpin, et al.. Reactivity of Lanthanoid Mono-Cations with Ammonia : a Combined Inductively Coupled Plasma Mass Spectrometry and Computational Investigation. International Journal of Mass Spectrometry, Elsevier, 2013, 334, pp.27-37. 〈10.1016/j.ijms.2012.10.005〉. 〈hal-00796104〉
  • Joao P. Malhado, Riccardo Spezia, James Hynes. Conical Intersection Structure and Dynamics for a Model Protonated Schiff Base Photoisomerization in Solution.. International Journal of Quantum Chemistry, Wiley, 2013, 113, pp.296. 〈hal-00797816〉
  • Daniel Ortiz, Pablo Martin-Gago, Antoni Riera, Kihyung Song, Jean-Yves Salpin, et al.. Gas-Phase Collision Induced Dissociation Mechanisms of a Peptide Model : A Combined Chemical Dynamics and Experimental Study. International Journal of Mass Spectrometry, Elsevier, 2013, 335, pp.33-44. 〈hal-00796097〉
  • Paola D'Angelo, Fausto Martelli, Riccardo Spezia, Adriano Filipponi, Melissa Denecke. Hydration properties and ionic radii of actinide(III) ions in aqueous solution. Inorganic Chemistry, American Chemical Society, 2013, 52, pp.10318-10324. 〈hal-00905146〉
  • Paola D'Angelo, Valentina Migliorati, Riccardo Spezia, Simone De Panfilis, Persson Ingmar, et al.. K-edge XANES investigation of octakis(DMSO)lanthanoid(III) complexes in DMSO solution and solid iodides.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15, pp.8684. 〈hal-00859365〉
  • Riccardo Spezia, Rodolphe Vuilleumier. pKa of silicic acid in presence of La3+ using single sweep method coupled to DFT-based molecular dynamics.. Molecular Physics, Taylor & Francis, 2013, 111, pp.3478-3485. 〈hal-00918858〉
  • Riccardo Spezia, Paola D'Angelo. Hydration of Lanthanoids(III) and Actinoids(III): an Experimental / Theoretical Saga.. Chemistry - A European Journal, Wiley-VCH Verlag, 2012, 18, pp.11162. 〈hal-00733880〉
  • Marc Miller, David Bonhommeau, Heard C. J., Y. Shin, Riccardo Spezia, et al.. Structure and stability of charged clusters.. Journal of Physics: Condensed Matter, IOP Publishing, 2012, 24, pp.284130. 〈hal-00733879〉
  • Riccardo Spezia, Cesar Beuchat, Rodolphe Vuilleumier, Paola D'Angelo, Laura Gagliardi. Unravelling the hydration structure of ThX4 (X=Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy.. Journal of Physical Chemistry B, American Chemical Society, 2012, 116, pp.6465. 〈hal-00733878〉
  • David Bonhommeau, Riccardo Spezia, Marie-Pierre Gaigeot. Charge localization within multiply-charged clusters: Some insights into electrospray droplets.. Journal of Chemical Physics, American Institute of Physics, 2012, 136, pp.184503. 〈hal-00733877〉
  • Fausto Martelli, Rodolphe Vuilleumier, J.-P. Simonin, Riccardo Spezia. Varying the charge of small cations in liquid water : Structural, transport and thermodynamical properties.. Journal of Chemical Physics, American Institute of Physics, 2012, 137, pp.164501. 〈hal-00747987〉
  • Riccardo Spezia, Alvaro Cimas, Marie-Pierre Gaigeot, Jean-Yves Salpin, Kihyung Song, et al.. Collision Induced Dissociation of Doubly-charged Ions : Coulomb Explosion vs Neutral Loss in [Ca(urea)]2+ Gas Phase Unimolecular Reactivity via Chemical Dynamics Simulations.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14, pp.11724. 〈hal-00733882〉
  • Yannick Jeanvoine, Pere Mirò, Fausto Martelli, Christopher J. Cramer, Riccardo Spezia. Electronic Structure and Bonding of Lanthanoid(III) Carbonates.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14, pp.14822. 〈hal-00797810〉
  • Riccardo Spezia, B. Siboulet, Sacha Abadie, Rodolphe Vuilleumier, Pierre Vitorge. Stability and Instability of the Isoelectronic UO22+ and PaO2+ Actinyl Oxo-Cations in Aqueous Solution from DFT-based Molecular Dynamics.. Journal of Physical Chemistry B, American Chemical Society, 2011, 115, pp.3560. 〈hal-00616985〉
  • Magali Duvail, Fausto Martelli, Pierre Vitorge, Riccardo Spezia. Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water.. Journal of Chemical Physics, American Institute of Physics, 2011, 135, pp.044503. 〈hal-00616991〉
  • Joao P. Malhado, Riccardo Spezia, James Hynes. Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution.. Journal of Physical Chemistry A, American Chemical Society, 2011, 115, pp.3720. 〈hal-00616987〉
  • Yannick Jeanvoine, Marie-Pierre Gaigeot, William Hase, Kihyung Song, Riccardo Spezia. Collision Induced Dissocia- tion of Protonated Urea with N2 : Effects of Rotational Energy on Reactivity and Energy Transfer via Chemical Dynamics Simulations. International Journal of Mass Spectrometry, Elsevier, 2011, 308, pp.289-298. 〈hal-00643086〉
  • Paola D'Angelo, Andrea Zitolo, Valentina Migliorati, Giovanni Chillemi, Magali Duvail, et al.. Revised ionic radii of lanthanoid(III) ions in aqueous solution.. Inorganic Chemistry, American Chemical Society, 2011, 50, pp.4572. 〈hal-00616990〉
  • D. Bovi, A. Mezzetti, R. Vuilleumier, M.P. Gaigeot, B. Chazallon, et al.. Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13, pp.20954 - 20964. 〈10.1039/C1CP21985E〉. 〈hal-00653378〉
  • Magali Duvail, Pierre Vitorge, Riccardo Spezia. Temperature effects on Lanthanoids(III) hydration structure and dynamics.. Chemical Physics Letters, Elsevier, 2010, 498, pp.90-96. 〈hal-00535910〉
  • Cesar Beuchat, Daniel Hagberg, Riccardo Spezia, Laura Gagliardi. The Hydration of Lanthanide-Chloride Salts : A Quantum Chemical and Classical Molecular Dynamics Simulation Study. Journal of Physical Chemistry B, American Chemical Society, 2010, 114, pp.15590. 〈hal-00616980〉
  • Regla Ayala, Riccardo Spezia, Rodolphe Vuilleumier, Jose M. Martinez, Rafael R. Pappalardo, et al.. An ab initio Molecular Dynamics study on the Hydrolisis of Po(IV) Aquaion in Water.. Journal of Physical Chemistry B, American Chemical Society, 2010, 114, pp.12866-12874. 〈hal-00535909〉
  • Cyril Terrier, Pierre Vitorge, Marie-Pierre Gaigeot, Riccardo Spezia, Rodolphe Vuilleumier. Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La3+.. Journal of Chemical Physics, American Institute of Physics, 2010, 133, pp.044509. 〈hal-00511026〉
  • Yannick Jeanvoine, Riccardo Spezia. Cu2+ binding chalcogen-chalcogen bridges : a problematic case for DFT.. Journal of Molecular Structure: THEOCHEM, Elsevier, 2010, 954, pp.7-15. 〈hal-00511025〉
  • Magali Duvail, Paola D'Angelo, Marie-Pierre Gaigeot, Pierre Vitorge, Riccardo Spezia. What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water.. Radiochimica Acta, R Oldenbourg Verlag GMBH, 2009, 97, pp.339-346. 〈hal-00403284〉
  • Magali Duvail, Pierre Vitorge, Riccardo Spezia. Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series.. Journal of Chemical Physics, American Institute of Physics, 2009, 130, pp.104501. 〈hal-00366914〉
  • Yannick Jeanvoine, Riccardo Spezia. Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+ Binding Chalcogen-Chalcogen Bridges: a Compared MP2 and B3LYP Study.. Journal of Physical Chemistry A, American Chemical Society, 2009, 113, pp.7878-7887. 〈hal-00403285〉
  • Riccardo Spezia, Jean-Yves Salpin, Marie-Pierre Gaigeot, William Hase, Kihyung Song. Protonated Urea Collision-Induced Dissociation. Comparison of Experiments and Chemical Dynamics Simulations. Journal of Physical Chemistry A, American Chemical Society, 2009, 113, pp.13853-13862. 〈hal-00440381〉
  • Riccardo Spezia, Magali Duvail, Paola D'Angelo, Pierre Vitorge. Molecular dynamics to rationalize EXAFS experiments : a dynamical model explaining hydration behaviour across the lanthanoid(III) series.. Journal of Physics: Conference Series, IOP Publishing, 2009, 190, pp.012056. 〈hal-00431633〉
  • Magali Duvail, Riccardo Spezia, Pierre Vitorge. A dynamic model to explain hydration behaviour across Lanthanide series.. ChemPhysChem, Wiley-VCH Verlag, 2008, 9, pp.693-696. 〈hal-00281352〉
  • Riccardo Spezia, Carole Bresson, Christope Den Auwer, Marie-Pierre Gaigeot. Solvation effects on structure and dynamics of Co(III)-cysteine complexes in water : a DFT-based molecular dynamics study.. Journal of Physical Chemistry B, American Chemical Society, 2008, 112, pp.6490-6499. 〈hal-00281244〉
  • Alberto Mezzetti, Riccardo Spezia. Time-resolved step scan FTIR spectroscopy and DFT investigation on triplet formation in Peridinin-Chlorophyll-a-Protein from Amphidinium carterae at low temperature.. Spectroscopy, IOS Press, 2008, 22, pp.235. 〈hal-00403287〉
  • Magali Duvail, Riccardo Spezia, Thierry Cartailler, Pierre Vitorge. Temperature dependence of hydrated La3+ properties in liquid water, a molecular dynamics simulations study. Chemical Physics Letters, Elsevier, 2007, 448 (1-3), pp.41-45. 〈hal-00184474〉
  • Carole Bresson, Riccardo Spezia, Stéphan Esnouf, Pier Lorenzo Solari, Stéphanie Coantic, et al.. A combined spectroscopic and theoretical approach to investigate structural properties of Co(II)/Co(III) tris-cysteinato complexes in aqueous medium.. New J. Chem., 2007, 31, pp.1789-1797. 〈hal-00339207〉
  • Magali Duvail, Marc Souaille, Riccardo Spezia, Thierry Cartailler, Pierre Vitorge. Pair interaction potentials with explicit polarization for molecular dynamics simulations of La3+ in bulk water.. Journal of Chemical Physics, American Institute of Physics, 2007, 127, pp.034503. 〈hal-00164597〉
  • William Buchmann, Riccardo Spezia, Guewen Tournois, Thierry Cartailler, Jeanine Tortajada. Structures and fragmentations of Cobalt(II)-cysteine complexes in gas phase.. Journal of mass spectrometry : JMS, 2007, 42, pp.000. 〈10.1002/jms.1183〉. 〈hal-00137646〉
  • Riccardo Spezia, Magali Duvail, Pierre Vitorge, Thierry Cartailler, Jeanine Tortajada, et al.. A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+.. Journal of Physical Chemistry A, American Chemical Society, 2006, 110, pp.13081. 〈hal-00137636〉
  • Riccardo Spezia, Guewen Tournois, Thierry Cartailler, Jeanine Tortajada, Yannick Jeanvoine. Co2+ Binding Cysteine and Selenocysteine: A DFT Study. Journal of Physical Chemistry A, American Chemical Society, 2006, 110, pp.9727. 〈10.1021/jp0614998〉. 〈hal-00137623〉
  • Riccardo Spezia, Thierry Cartailler, Jeanine Tortajada, Guewen Tournois, Marie-Pierre Gaigeot. Toward a DFT-based Molecular Dynamics Description of Co(II) Binding in Sulfur-Rich Peptides. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2006, 8, pp.2040. 〈10.1039/b517688c〉. 〈hal-00137624〉
  • Riccardo Spezia, Irene Burghardt, James Hynes. Conical intersections in solution : non-equilibrium versus equilibrium solvation.. Molecular Physics, Taylor & Francis, 2006, 104, pp.903. 〈10.1080/00268970500417895〉. 〈hal-00137632〉
  • Anne Boutin, Riccardo Spezia, François-Xavier Coudert, Mehran Mostafavi. Molecular Dynamics Simulations of the Temperature and Density Dependence of the Absorption Spectra of Hydrated Electron and Solvated Silver Atom in Water. Chemical Physics Letters, Elsevier, 2005, 409 (4-6), pp.219-223. 〈10.1016/j.cplett.2005.05.012〉. 〈hal-00199373〉
  • Riccardo Spezia, Cédric Nicolas, Pierre Archirel, Anne Boutin. Molecular Dynamics Simulations of the Ag+ or Na+ Cation with an Excess Electron in Bulk Water.. Journal of Chemical Physics, American Institute of Physics, 2004, 120, pp.5261. 〈hal-00137638〉
  • Riccardo Spezia, François-Xavier Coudert, Anne Boutin. Theoretical study of neutral dipolar atom in water : structure, spectroscopy and formation of an excitonic state.. Modern Physics Letters B, World Scientific Publishing, 2004, 18, pp.1327. 〈hal-00137644〉
  • Riccardo Spezia, François-Xavier Coudert, Anne Boutin. STUDYING NEUTRAL DIPOLAR ATOMS IN WATER VIA ATOMISTIC SIMULATIONS: STRUCTURE, SPECTROSCOPY AND FORMATION OF AN EXCITONIC STATE. Modern Physics Letters B, World Scientific Publishing, 2004, 18 (26/27), pp.1327-1345. 〈10.1142/S0217984904007827〉. 〈hal-00199371〉
  • Riccardo Spezia, Costantino Zazza, Amedeo Palma, Andrea Amadei, Massimiliano Aschi. A DFT study of Low-Lying Singlet Excited States of the all-trans Peridinin in vacuo.. Journal of Physical Chemistry A, American Chemical Society, 2004, 108, pp.6763. 〈hal-00137637〉
  • Massimiliano Aschi, Costantino Zazza, Riccardo Spezia, Cecilia Bossa, Alfredo Di Nola, et al.. Conformational Fluctuations and Electronic Properties in Myoglobin.. Journal of Computational Chemistry, Wiley, 2004, 25, pp.974. 〈hal-00137643〉
  • Riccardo Spezia, Cédric Nicolas, François-Xavier Coudert, Pierre Archirel, Rodolphe Vuilleumier, et al.. Reactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations. Molecular Simulation, Taylor & Francis, 2004, 30 (11 & 12), pp.749-754. 〈10.1080/0892702042000270142〉. 〈hal-00203013〉
  • Riccardo Spezia, Cédric Nicolas, François-Xavier Coudert, Pierre Archirel, Rodolphe Vuilleumier, et al.. Reactivity of an excess electron with monovalent cations in bulk water by mixed quantum classical molecular dynamics simulations.. Molecular Simulation, Taylor & Francis, 2004, 30, pp.749. 〈hal-00137645〉
  • Riccardo Spezia, Massimiliano Aschi, Alfredo Di Nola, Marilena Di Valentin, Donatella Carbonera, et al.. The Effect of Protein Conformational Flexibility on the Electronic Properties of a Chromophore.. Biophysical Journal, Biophysical Society, 2003, 84, pp.2805. 〈hal-00137641〉
  • Riccardo Spezia, Cédric Nicolas, Anne Boutin, Rodolphe Vuilleumier. Molecular dynamics simulations of a silver atom in water : evidence for a dipolar excitonic state.. Physical Review Letters, American Physical Society, 2003, 91, pp.208304. 〈hal-00137642〉
  • Cecilia Bossa, Ceruso M.A., Riccardo Spezia, Coiro V.M., D. Roccatano, et al.. Opening and closure of flaps in HIV-1 protease. A flip-flap mechanism suggested by molecular dynamics simulations.. The Italian Journal of biochemistry., 2002, 52, pp.91. 〈hal-00138901〉
  • Riccardo Spezia, Massimiliano Aschi, Alfredo Di Nola, Andrea Amadei. Molecular dynamics simulations with electronic degrees of freedom. Does the protein essential motions influence the absorption spectra of a chromophore ?. The Italian Journal of biochemistry., 2002, 5, pp.5.01. 〈hal-00138900〉
  • Riccardo Spezia, Massimiliano Aschi, Alfredo Di Nola, Andrea Amadei. Extension of the perturbed matrix method : application to a water molecule.. Chemical Physics Letters, Elsevier, 2002, 365, pp.450. 〈hal-00137639〉
  • Andrea Amadei, Massimiliano Aschi, Riccardo Spezia, Alfredo Di Nola. A first principles polarizable water model for molecular simulations : application to a water dimer.. Journal of Molecular Liquids, Elsevier, 2002, 101, pp.181. 〈hal-00137634〉
  • Massimiliano Aschi, Riccardo Spezia, Alfredo Di Nola, Andrea Amadei. A first-principle method to model perturbed electronic wavefunctions : the effect of an external homogeneous electric field.. Chemical Physics Letters, Elsevier, 2001, 344, pp.374. 〈hal-00137640〉

Communication dans un congrès19 documents

  • Estefania Rossich-Molina, Jean-Yves Salpin, Riccardo Spezia. Understanding gas-phase reactivity of uracil coupling QM+MMchemical dynamics simulations of Collision Induced Dissociation with experiments. General meeting of the XLIC (XUV/X-ray light and fast ions for ultrafast chemistry) COST action, Sep 2014, Gdansk, Poland. 〈hal-01224892〉
  • Jean-Yves Salpin, Yannick Jeanvoine, Marie-Pierre Gaigeot, Riccardo Spezia. Simulations de dynamique directe pour étudier la dissociation induite par collisions des biomolécule. SMAP 2011 (spectrométrie de masse et analyse protéomique), Sep 2011, Avignon, France. pp.208, 2011. 〈hal-00760096〉
  • Riccardo Spezia. Very heavy metals in water. Cecam Workshop: Aqueous Solvation of Ions, Feb 2010, Zurich, Switzerland. 〈hal-00466179〉
  • David Bonhommeau, Yasmina Geha, Riccardo Spezia, Marie-Pierre Gaigeot, Marc Miller. Modelling Mass Spectrometry Electrospray Ionization (ESI-MS).. Gordon Research Conference “Gaseous Ions: Structure, Energetics & Reactions”, Mar 2009, Galveston, United States. 〈hal-00366915〉
  • Jean-Yves Salpin, Edith Nicol, Thierry Besson, William Buchmann, Marie-Pierre Gaigeot, et al.. IRMPD spectroscopy and quantum chemistry: two ideal partners for probing the structure of gaseous ions. 35th congress of theoretical chemists of latin expression 35th QUITEL, Sep 2009, San Andres, Colombia. 〈hal-00514248〉
  • Riccardo Spezia. Modélisation de la complexation des méteaux dans différents milieux. Seminaire Speciation, Jan 2008, Montpellier, France. 〈hal-00263643〉
  • Riccardo Spezia. Collision induced dissociation of protonated urea by QM/MM molecular dynamics. La Spectrométrie de Masse: un Outil Performant pour l'Investigation des Processus Physico-Chimiques, Dec 2008, France. 〈hal-00346876〉
  • Magali Duvail, Riccardo Spezia, Pierre Vitorge, Thierry Cartailler. Hydration of La3+ by Molecular Dynamics Simulations using Explicit Polarization. Conference on Computational Physics 2007, Sep 2007, Brussels, Belgium. 〈hal-00184480〉
  • Jean-Yves Salpin, Riccardo Spezia, Marie-Pierre Gaigeot, Jeanine Tortajada, Debora Scuderi, et al.. Infrared spectra of nucleic acid components (building blocks) : nucleobases and nucleosides.. Gordon Research Conference : Biological molecules in the gas phase, 2007, Bates College, Lewinston (ME), United States. 〈hal-00166789〉
  • Riccardo Spezia. Structure and dynamics of metallic complexes by first-principles molecular dynamics simulations. ACTINET Workshop, Oct 2007, Avignon, France. 〈hal-00263637〉
  • Jean-Yves Salpin, Riccardo Spezia, Marie-Pierre Gaigeot, Jeanine Tortajada, Debora Scuderi, et al.. Infrared spectra of nucleic acid components (building blocks) : nucleobases and nucleosides.. Spectrométrie de masse et analyse protéomique. 24èmes journées Françaises de spectrométrie de masse, 2007, Pau, France. 〈hal-00174033〉
  • Riccardo Spezia. Structure et dynamique d'assemblages Co-Cysteine en phase gazeuse et en solution : une étude par dynamique moléculaire ab initio.. Journées Méthodologie et Speciation en milieux Biologiques et Environnemental, 2006, Orsay, France. 2006. 〈hal-00147081〉
  • Riccardo Spezia. Reactivity of an excess electron with monovalent cation in bulk water by mixed quantum classical MD simulations.. Methods of Molecular Simulations '05, 2005, Heidelberg, Germany. 2005. 〈hal-00147080〉
  • Riccardo Spezia. Complexation du Co par de modèles des phytochélatines, en phase gazeuse et en solution: approche théorique à differentes échelles.. Journées Méthodologie et Spectiation en milieux Biologiques et Environnemental, 2005, Bordeaux, France. 2005. 〈hal-00147079〉
  • Riccardo Spezia. Theoretical study of a neutral dipolar atom in water: structure, spectroscopy and formation of an excitonic state.. 4th Workshop on Molecular Theories and Simulations, 2005, Gaeta, Italy. 2005. 〈hal-00147078〉
  • Riccardo Spezia, Irene Burghardt, James Hynes. Environmental Effects on Conical Intersections.. 3rd Workshop on Molecular Theories and Simulations, 2004, Gaeta, Italy. 2004. 〈hal-00147077〉
  • Riccardo Spezia. Mixed Quantum-Classical Molecular Dyanamics Study of A Hydrated Electron and Cation Pairs in Bulk Water.. 2nd Workshop on Molecular Theories and Simulations, 2003, Gaeta, Italy. 2003. 〈hal-00147075〉
  • Riccardo Spezia, Anne Boutin. Quantum classical molecular dynamics simulation of a hydrated electron plus cations in fluid media.. CECAM workshop: Multiscale-modeling of Chemical Reactivity, 2003, Lyon, France. 2003. 〈hal-00147076〉
  • Riccardo Spezia. The Perturbed Matrix Method: Applications from Gas Phase to Biological Macromolecules.. 1st Workshop on Molecular Theories and Simulations, 2002, Gaeta, Italy. 2002. 〈hal-00147074〉

Poster1 document

  • Estefania Rossich Molina, Emilio Martinez-Nuñez, Jean-Yves Salpin, Riccardo Spezia. REACTIVITY OF URACIL IN THE GAS PHASE: STATISTICAL & NON-STATISTICAL STUDY . 64th American Society Mass Spectrometry Conference, Jun 2016, San Antonio, TX, United States. 2016. 〈hal-01389179〉

Chapitre d'ouvrage3 documents

  • Marie-Pierre Gaigeot, Riccardo Spezia. Theoretical methods for vibrational spectroscopy and collision induced dissociation in the gas phase. Springer. Gas-Phase Spectroscopy for the Structural Characterization of Biological Molecules, 2015. 〈hal-01219478〉
  • Dominique Barth, Sana Bougueroua, Marie-Pierre Gaigeot, Franck Quessette, Riccardo Spezia, et al.. A New Graph Algorithm for the Analysis of Conformational Dynamics of Molecules.. Springer. Information Sciences and Systems 2015 : 30th International Symposium on Computer and Information Sciences (ISCIS 2015), 363, pp.319, 2015. 〈hal-01220093〉
  • Irene Burghardt, Riccardo Spezia, James Hynes. Solvation and Photochemical Funnels: Environmental Effects on Conical Intersection Structure and Dynamics. A.W. Castleman Jr. and M.L. Kimble. Femtochemistry VII. Fundamental Ultrafast Processes in Chemistry, Physics and Biology, Elsevier, pp.143, 2006. 〈hal-00157948〉