List of publications -- Riccardo Spezia

Book
Theoretical Mass Spectrometry. Tracing ions with chemical trajectories
K.Song and R.Spezia. De Gruyter, Berlin (2018). ISBN: 978-3-11-043489-7.

Editorials
XXIXth IUPAP Conference on Computational Physics CCP2017
R.Spezia, M.A.Saitta and R.Vuilleumier. J. Phys.: Conf. Ser. 1136, 011001 (2018).

Articles on journals or book chapters
Click on the year to access the corresponding papers
2024, 2023, 2022, 2021, 2020, 2019, 2018, 2017, 2016, 2015, 2014, 2013, 2012, 2011, 2010, 2009, 2008, 2007, 2006, 2005, 2004, 2003, 2002, 2001

2024
  1. Piezoelectric and microfluidic tuning of an infrared cavity for vibrational polariton studies.
    W.Wang,J.de la Fuente Diez, N.Delsuc, J.Peng, R.Spezia, R.Vuilleumier and Y.Chen - Lab on Chips, in press. DOI: 10.1039/D3LC01101A.
  1. Elucidating Heavy Atom Tunneling Kinetics.
    F.Angiolari, G.Mandelli, S.Huppert, C.Aieta and R.Spezia - ChemRXiv: 10.26434/chemrxiv2024-wb68d.
  1. On the Modification of Liquid Water Properties under Vibrational Strong Coupling.
    J.Bowles, D.Laage, J.Richardi, R.Vuilleumier and R.Spezia - arXiv:2402.02510 [physics.chem-ph].
  1. C5 Pentacle Structures: A Localization-Delocalization Matrices Approach.
    J.Pilmé and R.Spezia - Chemistry Open, accepted. ChemRXiv preprint DOI: 10.26434/chemrxiv-2023-dvmvq.
2023
  1. Environmental and Nuclear Quantum Effects on Double Proton Transfer in Guanine-Cytosine Base Pair
    F.Angiolari, S.Huppert, F.Pietrucci and R.Spezia - J. Phys. Chem. Lett. 14, 5102–5108 (2023).
    ChemRXiv preprint DOI: 10.26434/chemrxiv-2023-n4jrp-v2 .
  1. Extending the competitive threshold collision-induced dissociation of Zn(II) ternary complexes using traveling-wave ion mobility-mass spectrometry.
    K.Senyah, P.Asare, J.Wilcox, F.Angiolari, R.Spezia and L.A.Angel - Int. J. Mass Spectrom. 488, 117041 (2023).
  1. Light-induced infrared difference spectroscopy on three different forms of Orange Carotenoid Protein: focus on carotenoid vibrations.
    S.Leccese, A.Wilson, D.Kirilovsky, R.Spezia, C.Jolivalt and A.Mezzetti - Photochem Photobiol Sci. 22, 1379–1391 (2023). DOI: 10.1007/s43630-023-00384-7 .
  1. Quasi-classical simulations of resonance Raman spectra based on path integral linearization.
    H.Bessone, R.Vuilleumier and R.Spezia - J. Chem. Phys. 159, 024112 (2023) .
    ArXiv:2301.08522 [physics.chem-ph]. DOI: 10.48550/arXiv.2301.08522 .
  1. Hexafluoroisopropanol induced facial selectivity in a hindered Diels-Alder reaction.
    D.J.P.Kornfilt, B.T.Chamberlain, I.Chataigner, R.Spezia and F.F.Wagner - Synthesis 55, 2047-2052 (2023). DOI: 10.1055/a-2016-4548 .
2022
  1. Quantum versus Classical Unimolecular Fragmentation Rate Constants and Activation Energies at Finite Temperature from Direct Dynamics Simulations.
    F.Angiolari, S.Huppert and R.Spezia - Phys. Chem. Chem. Phys. 24, 29357-29370 (2022). DOI: 10.1039/d2cp03809a .
    ChemRXiv Preprint, DOI: 10.26434/chemrxiv-2022-2t32g-v2 .
    Selected as 2022 PCCP HOT Article .
  1. Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes using Ion Mobility-Mass Spectrometry.
    A.J.Corrales, A.V.Arredondo, A.A.Flores, C.L.Duvak, C.L.Mitchell, R.Spezia and L.A.Angel -
    J. Vis. Exp. (184), e63722, doi:10.3791/63722 (2022) .
  1. A Missing Link in the Nitrogen-Rich Organic Chain on Titan
    N.Carrasco, J.Bourgalais, L.Vettier, P.Pernot, E.Giner and R.Spezia - Astron. Astrophys. 663, A165 (2022).
    ArXiv: 2204.11281 .
  1. How symmetry influences the dissociation of protonated peptides
    A.F.Perez-Mellor, R.Spezia and A.Zehnacker - Symmetry, 14, 679 (2022).
  1. Efficient and accurate description of Diels-Alder reactions using density functional theory
    D.Loco, I.Chataigner, J.-P.Piquemal and R.Spezia - ChemPhysChem, 23, e202200349 (2022).
    ChemRXiv Preprint, DOI: 10.26434/chemrxiv-2022-6kpmj .
    Selected on ChemistryViews .
  1. Speciation and thermodynamic properties of La(III)-Cl complexes in hydrothermal fluids: a combined molecular dynamics and in situ X-ray absorption spectroscopy study
    Q.Guan, Y.Mei, B.Etschmann, M.Louvel, D.Testemale, R.Spezia and J.Brugger - Geochim. Cosmochim. Acta, 330, 27-46 (2022).
  1. Collision-Induced Dissociation of Ni(II) and Zn(II) Complexes of Alternative Metal Binding Heptapeptides and Nitrilotriacetic Acid: Discovering New Potential Affinity Tags
    A.A. Flores, A.V. Arredondo, A.J. Corrales, C.L. Duvak, C.L. Mitchell, O. Falokun, C.L. Aguilar, A. Kim, B.C. Daniel, H.D. Karabulut, R. Spezia and L.A. Angel - Int. J. Mass Spectrom. 473, 116792 (2022).
2021
  1. Determination of Kinetic Properties in Unimolecular Dissociation of Complex Systems from Graph-Theory Based Analysis of an Ensemble of Reactive Trajectories.
    A.F. Perez-Mellor and R. Spezia - J. Chem. Phys. 155, 124103 (2021).
    ChemRXiv Preprint .
  1. Structure and Collision-Induced Dissociation of the protonated cyclo His-Phe Dipeptide: Mechanistic Studies and Stereochimical effects.
    A. Perez-Mellor, K. Le Barbu-Debus, V. Lepere, I. Alata, R. Spezia and A. Zehnacker-Rentien - Eur. Phys. J. D 75, 165 (2021).
  1. Stereospecific Collision-Induced Dissociation and Vibrational Spectroscopy of Protonated Cyclo(Tyr-Pro)
    A. Perez-Mellor, I. Alata, V. Lepere, R. Spezia and A. Zehnacker-Rentien - Int. J. Mass Spectrom. 465, 116590 (2021).
  1. Formation of Co(II), Ni(II), Zn(II) Complexes of Alternative Metal Binding Heptapeptides and Nitrilotriacetic Acid: Discovering New Potential Affinity Tags
    A.A. Flores, O.S. Falokun, A.B. Ilesanmi, A.V. Arredondo, L. Truong, N. Fuentes, R. Spezia and L.A. Angel - Int. J. Mass Spectrom. 463, 116554 (2021).
 
  1. In silico tandem mass spectrometer: an analytical and fundamental tool
    A. Carra' and R. Spezia - Chemistry-Methods 1, 123-130 (2021).
  1. Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations.
    A.Malik, R.Spezia and W.L.Hase - J. Am. Soc. Mass Spectrom. 32, 169-179 (2021).
    ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.12369059.v2 .
2020
  1. Exploring Reactivity and Product Formation in N(4S) Collisions with Pristine and Defected Graphene with Direct Dynamics Simulations
    R. Nieman, R. Spezia, B. Jayee, T. Minton, W. L. Hase and H. Guo - J. Chem. Phys. 153, 184702 (2020).
  1. Computer Simulation of Collision Induced Dissociation and Isolobal Analogy: The Case of Biotin and Its Analogues.
    Y.Ha, R.Spezia and K.Song - Int. J. Mass Spectrom. 457, 116417 (2020).
    ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.12546479.v2 .
  1. Collisional Dynamics Simulations Revealing Fragmentation Properties of Zn(II)-Bound Poly-Peptide.
    A.Malik, L.A.Angel, R.Spezia and W.L.Hase - Phys. Chem. Chem. Phys. 22, 14551-14559 (2020).
    Preprint: ChemRxiv. Preprint https://doi.org/10.26434/chemrxiv.12227336.v1 .
  1. Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions.
    D.Loco, R.Spezia, F.Cartier, I.Chataigner and J.-P.Piquemal - Chem. Comm. 56, 6632-6635 (2020).
    Preprint: ChemRxiv. Preprint https://doi.org/10.26434/chemrxiv.11956518.v1 .
  1. Infra-Red Assisted Synthesis of Prebiotic Glycine.
    D.Scuderi, A.F.Perez-Mellor, J.Lemaire, S.Indrajith, J.-X.Bardaud, A.Largo, Y.Jeanvoine and R.Spezia - ChemPhysChem 21, 503-509 (2020) .
    Preprint: ChemRxiv. Preprint https://doi.org/10.26434/chemrxiv.10275917.v1.
  1. Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces.
    A.Martin-Somer, V.Macaluso, G.L.Barnes, L.Yang, S.Pratihar, K.Song, W.L.Hase and R.Spezia - J. Am. Soc. Mass Spectrom. 31, 2-24 (2020).
2019
  1. Fragmentation Spectra Prediction and DNA Adducts Structural Determination.
    A.Carra', V.Macaluso, P.W.Villalta, R.Spezia and S.Balbo - J. Am. Soc. Mass Spectrom. 30, 2771-2784 (2019).
  1. On the formation of propylene oxide from propylene in space: gas phase reactions
    E.Bodo, G.Bovolenta, C.Simha and R.Spezia - Theor. Chem. Acc. 138, 97 (2019).
  1. On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulation
    R.Spezia and H.Dammak - J. Phys. Chem. A 123, 8542-8551 (2019).
    Preprint: ChemRXiv DOI:10.26434/chemrxiv.8870594.v2.
  1. Singlet oxygen from cation driven superoxide disproportionation and consequences for aprotic metal-O2 batteries
    E.Mourad, Y.Petit, R.Spezia, A.Samojlov, F.Summa, C.Prehal, C.Leypold, N.Mahne, C.Slugovc, O.Fontaine, S.Brutti and S.A.Freunberger - Energy Environ. Sci. 12, 2559-2568 (2019).
  1. L-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations
    V.Macaluso, D.Scuderi, M.E.Crestoni, S.Fornarini, D.Corinti, E.Dalloz, E.Martinez-Nunez, W.L.Hase and R.Spezia - J. Phys. Chem. A 123, 3685-3696 (2019).
  1. Reponse 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'".
    R.Spezia, V.Migliorati and P.D'Angelo - J. Chem. Phys. 150, 097102 (2019).
  1. The formation of urea in space. II. MP2 vs PM6 dynamics in determining bimolecular reaction products.
    Y.Jeanvoine and R.Spezia - Theor. Chem. Acc. 138, 1 (2019) .
2018
  1. TeleViz : Tile visualization for direct dynamics applied to astrochemical reactions.
    M.Mancip, R.Spezia,Y.Jeanvoine and C.Balsier - Electronic Imaging 16, 286-1-286-7 (2018)
  1. Graph Theory for Automatic Structure Recognition in Molecular Dynamics Simulations
    S.Bougueroua, R.Spezia, S.Pezzotti, S.Vial, F.Quessette, D.Barth and M.-P.Gaigeot - J. Chem. Phys. 149, 184102 (2018).
  1. Threshold for Shattering Fragmentation in Collision-Induced Dissociation of the Doubly Protonated Tripeptide TIK(H+)2.
    V.Macaluso, Z.Homayoon, R.Spezia and W.L.Hase - Phys. Chem. Chem. Phys. 20, 19744-19749 (2018) .
  1. Ion-molecule Reactions as a Possible Synthetic Route for the Formation of Prebiotic Molecules in Space
    R.Spezia, Y.Jeanvoine and D.Scuderi - in Origin and Evolution of Biodiveristy, P.Pontarotti Ed, Springer, 277-292 (2018).
  1. Unimolecular Fragmentation of Deprotonated Diproline [Pro2-H]- Studied by Chemical Dynamics Simulations and IRMPD Spectroscopy
    A.Martin-Somer, J.Martens, J.Grzetic, W.L.Hase, J.Oomens and R.Spezia - J. Phys. Chem. A 122, 2612-2625 (2018) .
  1. On the Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations
    Y.Jeanvoine, A.Largo, W.L.Hase and R.Spezia - J. Phys. Chem. A 122, 869-877 (2018).
  1. Chemical Dynamics Simulations of Peptide Ion CID. Comparisons between TIK(H+)2 and TLK(H+)2 Fragmentation Dynamics, and with Thermal Simulations.
    Z.Homayoon, V.Macaluso, A.Martin-Somer, M.C.N.Barbosa Muniz, I.Borges, Jr., W.L.Hase and R.Spezia. - Phys. Chem. Chem. Phys. 20, 3614-3629 (2018)
  1. Degradation of LiTfO/TEGDME and LiTfO/DME electrolytes in Li-O2 batteries.
    M.Carboni, A.G.Marrani, R.Spezia and S.Brutti - J. Electrochem. Soc. 165, A118-A125 (2018).
  1. Roles of Hydration for Inducing Decomposition of 2-Deoxy-D-ribose by Ionization of Oxygen K-Shell Electrons.
    K.Fujii, Y.Izumi, A.Narita, K.K.Ghose, P.Lopez-Tarifa, A.Touati, R.Spezia, R.Vuilleumier, M.-P.Gaigeot, M.-F.Politis, M.-A.Hervé du Penhoat and A.Yokoya - Radiat. Res. 189, 264-272 (2018).
  1. The formation of urea in space. I. Ion-molecule, neutral-neutral and radical gas phase reactions.
    F.Siro Brigiano, Y.Jeanvoine, A.Largo and R.Spezia - Astron. Astrophys. 610, A26 (2018).
    Preprint: arXiv:1711.03457
2017
  1. Solvation properties of the actinide ion Th(IV) in DMSO and DMSO:water mixtures through polarizable molecular dynamics.
    M.Montagna, R.Spezia and E.Bodo - Inorg. Chem. 56, 11929-11937 (2017).
  1. Structural and Energetic Properties of La3+ in water/DMSO mixtures.
    M.Montagna, R.Spezia and E.Bodo - J. Mol. Struct. 1148, 381-387 (2017).
  1. Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions.
    R.Spezia, S.Knecht and B.Mennucci - Phys. Chem. Chem. Phys. 19, 17156-17166 (2017).
    Preprint: arXiv:1705.01939
  1. 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.
    R.Spezia, V.Migliorati and P.D’Angelo - J. Chem. Phys. 147, 161707 (2017).
  1. Characterization of protonated model disaccharides from tandem mass spectrometry and chemical dynamics simulations.
    E.Rossich Molina, A.Eizaguirre, V.Haldys, D.Urban, G.Doisneau, Y.Bourdreux, J.-M.Beau, J.-Y.Salpin and R.Spezia - ChemPhysChem 18, 2812-2823 (2017) .
  1. How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study.
    A.Serva, V.Migliorati, R.Spezia and P.D’Angelo - Chem. Eur. J. 23, 8424-8433 (2017) .
  1. Fermi Resonance in CO2: mode assignment and quantum nuclear effects from first principles molecular dynamics.
    M.Basire, F.Mouhat, G.Fraux, A.Bordage, J.-L.Hazemann, M.Louvel, R.Spezia, S.Bonella and R.Vuilleumier - J. Chem. Phys. 146, 134102 (2017) .
  1. Theoretical and Computational Studies of Non-Equilibrium and Non-Statistical Dynamics in Gas-Phase, Condensed-Phase, and Interfacial Reactions.
    R.Spezia, E.Martinez-Nunez, S.Vasquez and W.L.Hase - Phil. Trans. A. 375, 20170035 (2017).
  1. Filosofia della chimica.
    R.Spezia - Aphex- Portale italiano di Filosofia analitica (ed. V. Tripodi) 15, 2017. (Article in italian)
    Article in italian : PDF available.
  1. Gas-phase reactivity of [Ca(formamide)]2+ complex : an example of different dynamical behaviours.
    A.Martin-Somer, R.Spezia and M.Yanez - Phil. Trans. A 375, 20160196 (2017).
2016
  1. Model Simulations of the Thermal Dissociation of the TIK(H+)2 tripeptide. Mechanisms and Kinetic Parameters.
    Z.Homayoon, S.Pratihar, E.Dratz, R.Snider, R.Spezia, G.Barnes, V.Macaluso, A.Martin-Somer and W.L.Hase - J. Phys. Chem. A 120, 8211-8227 (2016).
  1. Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer: The Role of Isomers and Nuclear Quantum Effects.
    M.R.Fagiani, H.Knorke, T.Esser, N.Heine, C.T.Wolke, S.Gewinner, W.Schöllkopf, M.-P.Gaigeot, R.Spezia, M.A.Johnson and K.R.Asmis - Phys. Chem. Chem. Phys. 18, 26743-26754 (2016).
  1. 1,2-Dimethoxyethane degradation thermodynamics in Li-O2 redox environments.
    M.Carboni, A.G.Marrani, R.Spezia and S.Brutti - Chem. Eur. J. 22, 17188–17203 (2016).
  1. Gas phase fragmentation mechanisms of protonated testosterone as revealed by chemical dynamics simulations.
    G.Lee, E.Park, H.Chung, Y.Jeanvoine, K.Song, and R.Spezia - Int. J. Mass Spectrom. 407, 40-50 (2016).
  1. Unimolecular Dissociation of Peptides: Statistical vs Non-Statistical Fragmentation Mechanisms and Time Scales.
    R.Spezia, A.Martin-Somer, V.Macaluso, Z.Homayoon, S.Pratihar and W.L.Hase - Faraday Discuss. 195, 599–618 (2016).
  1. Synthesis of formamide and related organic species in the interstellar medium via chemical dynamics simulations.
    R.Spezia, Y.Jeanvoine, W.L.Hase, K.Song and A.Largo - Astroph. J. 826, 107 (2016).
  1. Lutetium(III) aqua ion: On the dynamical structure of the heaviest lanthanoid hydration complex.
    F.Sessa, R.Spezia and P.D’Angelo - J. Chem. Phys. 144, 204505 (2016).
  1. On the gas phase fragmentation of protonated uracil: a statistical perspective.
    E.Rossich Molina, J.-Y.Salpin, R.Spezia and E.Martínez-Núñez - Phys. Chem. Chem. Phys. 18, 14980-14990 (2016).
  1. Post Transition State Dynamics in Gas Phase Reactivity: The Importance of Bifurcations and Rotational Activation.
    A.Martin-Somer, M.Yanez, W.L.Hase, M.-P.Gaigeot and R.Spezia - J. Chem. Theory Comput. 12, 974-982 (2016).
  1. Structure, Stability and Electronic Properties of DMSO and DMF clusters containing Th4+.
    M.Montagna, Y.Jeanvoine, R.Spezia and E.Bodo - J. Phys. Chem. A 120, 4778-4788 (2016).
2015
  1. Solvent Structure Around Lanthanoids(III) Ions in Liquid DMSO as Revealed by Polarizable Molecular Dynamics Simulations.
    E.Bodo, V.Macaluso and R.Spezia - J. Phys. Chem. B. 119, 13347-13357 (2015).
  1. Collision Induced Dissociation Mechanisms of Protonated Penta- and Octa-Glycine as Revealed by Chemical Dynamics Simulations.
    R.Spezia, S.B.Lee, A.Cho and K.Song - Int. J. Mass Spectrom. 392, 125-138 (2015).
  1. Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments.
    E.Rossich Molina, D.Ortiz, J.-Y.Salpin and R.Spezia - J. Mass Spectrom. 50, 1340–1351 (2015).
  1. A New Graph Algorithm for the Analysis of Conformational Dynamics of Molecules.
    D.Barth, S.Bougueroua, M.-P.Gaigeot, F.Quessette, R.Spezia and S.Vial - In: Information Sciences and Systems 2015: 30th International Symposium on Computer and Information Sciences (ISCIS 2015), vol. 363, p. 319-326. Springer, 2015.
  1. Collision-induced dissociation pathways of protonated Gly2NH2 and Gly3NH2 in the short time-scale limit by chemical dynamics and ion spectroscopy.
    R.Spezia, J.Martens, J.Oomens and K.Song - Int. J. Mass Spectrom. 388, 40-52 (2015).
  1. Echinenone Vibrational Properties : From Solvents to the Orange Carotenoid Protein.
    E.Kish, M.M.Mendes-Pinto, D.Kirilovsky, R.Spezia and B.Robert - Biochim. Biophys. Acta Bioenergetics 1847, 1044-1054 (2015).
  1. Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species.
    V.Brites, A.Cimas, R.Spezia, N.Sieffert, J.M.Lisy and M.-P.Gaigeot - J. Chem. Theory Comput. 11, 871-883 (2015).
  1. Theoretical methods for vibrational spectroscopy and collision induced dissociation in the gas phase.
    M.-P. Gaigeot and R.Spezia - In Gas-Phase Spectroscopy for the Structural Characterization of Biological Molecules, Eds: A.M.Rijs and J.Oomens. Top. Curr. Chem. 364, 99-151 (2015).
  1. 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 and R.Spezia - J. Mol. Struct. 1090, 58-64 (2015).
  1. XAS examination of glutathione cobalt complexes in solution.
    C.Bresson, R.Spezia, P.L.Solari, C.K.Jankowski and C.Den Auwer - J. Inorg. Biochem. 142, 126-131 (2015).
2014
  1. UO22+ Uptake by Proteins : Understanding the Binding Features of the Super Uranyl-Binding Protein (SUP) and Design of a Protein with Higher Affinity.
    S.O.Odoh, G.C.Bondarevsky, J.Karpus, Q.Cui, C.He, R.Spezia and L.Gagliardi - J. Am. Chem. Soc. 136, 17484-17494 (2014).
  1. Structural, Energetic and Electronic Properties of La(III)−DMSO Clusters.
    E.Bodo, M.Chiricotto and R.Spezia - J. Phys. Chem. A 118, 11602-11611 (2014).
  1. Unimolecular Fragmentation Induced By Low Energy Collision: Statistically Or Dynamically Driven?
    A.Martin-Somer, M.Yanez, M.-P.Gaigeot and R.Spezia - J. Phys. Chem. A 118, 10882-10893 (2014).
  1. Perfluoroalkyl-fluorophosphate anions for high voltage electrolytes in lithium cells: a DFT study.
    M.Carboni, R.Spezia and S.Brutti - J. Phys. Chem. C 118, 24221-24230 (2014).
  1. Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications.
    P.Miró, B.Vlaisavljevich, A.Dzubak, S.Hu, P.C.Burns, C.J.Cramer, R.Spezia and L.Gagliardi - J. Phys. Chem. C 118, 24730-24740 (2014).
  1. Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water.
    R.Spezia, Y.Jeanvoine and R.Vuilleumier - J. Mol. Model. 20, 2398 (2014).
  1. RRKM Study and DFT Assessment on Gas-Phase Fragmentation of Formamide-M2+ (M=Ca, Sr).
    A.Martin-Somer, M.-P.Gaigeot, M.Yanez and R.Spezia - Phys. Chem. Chem. Phys. 16, 14813-14825 (2014).
  1. Fermi Resonance as a Tool for Probing Peridinin Environment.
    E.Kish, M.M.Mendes Pinto, D.Bovi, M.Basire, L.Guidoni, R.Vuilleumier, B.Robert, R.Spezia and A.Mezzetti - J. Phys. Chem. B. 118, 5873-5881 (2014).
  1. Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis.
    R.Spezia, Y.Jeanvoine, C.Beuchat, L.Gagliardi and R.Vuilleumier - Phys. Chem. Chem. Phys. 16, 5824-5832 (2014).
  1. The unique photophysical properties of the Peridinin-Chlorophyll-a-Protein.
    D.Carbonera, M.Di Valentin, R.Spezia and A.Mezzetti - Curr. Proteins Pept. Sci. 15, 332-350 (2014). Special issue on “Sensors and trasductors in the landscape of photosynthesis”.
  1. Hydration properties of Lanthanoid(III) carbonates complexes in liquid water by polarizable molecular dynamics simulations.
    F.Martelli, Y.Jeanvoine, T.Vercouter, C.Beuchat, R.Vuilleumier and R.Spezia - Phys. Chem. Chem. Phys. 16, 3693-3705 (2014).
  1. Galactose 6-sulfate collision induced dissociation using QM+MM chemical dynamics simulations and ESI-MS/MS experiments.
    D.Ortiz, J.-Y.Salpin, K.Song and R.Spezia - Int. J. Mass Spectrom. 358, 25-35 (2014).
2013
  1. pKa of silicic acid in presence of La3+ using single sweep method coupled to DFT-based molecular dynamics.
    R.Spezia and R.Vuilleumier - Mol. Phys. 111, 3478-3485 (2013).
  1. Hydration properties and ionic radii of actinide(III) ions in aqueous solution.
    P.D’Angelo, F.Martelli, R.Spezia, A.Filipponi and M.A.Denecke - Inorg. Chem. 52, 10318–10324 (2013).
  1. Easy Eco-Friendly Phenonium Ion Production from Phenetyl Alcohols in Dimethyl Carbonate.
    M.Barontini, I.Proietti Silvestri, V.Nardi, P.Bovicelli, L.Pari, F.Gallucci, R.Spezia and G.Righi - Tetrahedron Letters 54 (37) 5004-5006 (2013).
  1. K-edge XANES investigation of octakis(DMSO)lanthanoid(III) complexes in DMSO solution and solid iodides.
    P.D’Angelo, V.Migliorati, R.Spezia, S.De Panfilis, I.Persson, and A.Zitolo - Phys. Chem. Chem. Phys. 15, 8684-8691 (2013).
  1. Conical Intersection Structure and Dynamics for a Model Protonated Schiff Base Photoisomerization in Solution.
    J.P.Malhado, R.Spezia and J.T.Hynes - Int. J. Quantum Chem., 113, 296-305 (2013).
  1. Lanthanoids(III) and actinoids(III) in water: diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations.
    F.Martelli, S.Abadie, J.-P.Simonin, R.Vuilleumier and R.Spezia - Pure Appl. Chem. 85, 237-246 (2013).
  1. Gas-Phase Collision Induced Dissociation Mechanisms of Peptides. Theoretical and Experimental Study of N-Formylalanylamide Fragmentation.
    D.Ortiz, P.Martin-Gago, A.Riera, K.Song, J.-Y.Salpin and R.Spezia - Int. J. Mass Spectrom. 335, 33-44 (2013).
  1. Reactivity of Lanthanoid Mono-Cations with Ammonia: a Combined Inductively Coupled Plasma Mass Spectrometry and Computational Investigation.
    A.Quemet, P.Vitorge, A.Cimas, S.Liu, J.-Y.Salpin, C.Marsden, J.Tortajada, L.Gagliardi, R.Spezia, M.-P.Gaigeot, R.Brennetot - Int. J. Mass Spectrom. 334, 27–37 (2013).
2012
  1. Varying the charge of small cations in liquid water : Structural, transport and thermodynamical properties.
    F.Martelli, R.Vuilleumier, J.-P.Simonin and R.Spezia - J. Chem. Phys. 137, 164501 (2012).
  1. Electronic structure and bonding of lanthanoid(III) carbonates.
    Y.Jeanvoine, P.Miro, F.Martelli, C.J.Cramer and R.Spezia - Phys. Chem. Chem. Phys. 14, 14822-14831 (2012).
  1. Hydration of Lanthanoids(III) and Actinoids(III): a Theoretical/Experimental Saga.
    P.D’Angelo and R.Spezia - Chem. Eur. J. 18, 11162 – 11178 (2012).
  1. Collision Induced Dissociation of Doubly-charged Ions: Coulomb Explosion vs Neutral Loss in [Ca(urea)]2+ Gas Phase Unimolecular Reactivity via Chemical Dynamics Simulations.
    R.Spezia, A.Cimas, M.-P.Gaigeot, J.-Y.Salpin, K.Song and W.L.Hase - Phys. Chem. Chem. Phys. 14, 11724 – 11736 (2012).
  1. Unravelling hydration structure of Th(IV) and ThX4 water solutions (X=Br, Cl) by coupling molecular dynamics simulations and X-ray absorption spectroscopy.
    R.Spezia, C.Beuchat, R.Vuilleumier, P.D’Angelo and L.Gagliardi - J. Phys. Chem. B 116, 6465−6475 (2012).
  1. Structure and stability of charged clusters.
    M.A.Miller, D.A.Bonhommeau, C.J.Heard, Y.Shin, R.Spezia and M.-P.Gaigeot - J.Phys.: Cond.Matter, 24, 284130 (2012).
    Preprint: arXiv: 1205.3296
  1. Charge localization within multiply-charged clusters : Some insights into electrospray droplets.
    D.A.Bonhommeau, R.Spezia and M.-P.Gaigeot - J. Chem. Phys., 136, 184503 (2012).
    Preprint: arXiv: 1205.3364
2011
  1. Environmental Effects on Vibrational Properties of Peridinin: A Combined Spectroscopic and QM/MM Molecular Dynamics Study.
    D.Bovi, A.Mezzetti, R.Vuilleumier, M.-P.Gaigeot, B.Chazallon, R.Spezia and L.Guidoni - Phys. Chem. Chem. Phys. 13, 20954-20964 (2011). (Cover article)
  1. Collision Induced Dissociation of Protonated Urea with a Diatomic Projectile : Effects on Energy Transfer and Reactivity via Chemical Dynamics Simulations.
    Y.Jeanvoine, M.-P.Gaigeot, W.L.Hase, K.Song and R.Spezia - Int. J. Mass Spectrom. 308, 289-298 (2011).
  1. Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water.
    M.Duvail, F.Martelli, P.Vitorge and R.Spezia - J. Chem. Phys. 135, 044503 (2011).
  1. Revised ionic radii of lanthanoid(III) ions in aqueous solution.
    P.D’Angelo, A.Zitolo, V.Migliorati, G.Chillemi, M.Duvail, P.Vitorge, S.Abadie and R.Spezia - Inorg. Chem. 50, 4572–4579 (2011).
  1. Stability and Instability of the Isoelectronic UO22+ and PaO2+ Actinyl Oxo-Cations in Aqueous Solution from DFT-based Molecular Dynamics.
    R.Spezia, B.Siboulet, S.Abadie, R.Vuilleumier, P.Vitorge - J. Phys. Chem. B 115, 3560-3570 (2011).
  1. Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution.
    J.P.Malhado, R.Spezia and J.T.Hynes - J. Phys. Chem. A 115, 3720-3735 (2011).
2010
  1. The Hydration of Lanthanide-Chloride Salts : A Quantum Chemical and Classical Molecular Dynamics Simulation Study.
    C.Beuchat, D.Hagberg, R.Spezia and L.Gagliardi - J. Phys. Chem. B 114, 15590–15597 (2010).
  1. Temperature effects on Lanthanoids(III) hydration structure and dynamics.
    M.Duvail, P.Vitorge and R.Spezia - Chem. Phys. Lett. 498, 90-96 (2010).
  1. An ab initio Molecular Dynamics study on the Hydrolisis of Po(IV) Aquaion in Water.
    R.Ayala, R.Spezia, R.Vuilleumier, J.M.Martinez, R.R.Pappalardo and E. Sanchez Marcos - J. Phys. Chem. B 114, 12866-12874 (2010).
  1. Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La3+.
    C.Terrier, P.Vitorge, M.-P.Gaigeot, R.Spezia and R.Vuilleumier - J. Chem. Phys. 133, 044509, (2010).
  1. Cu2+ binding chalcogen-chalcogen bridges : a problematic case for DFT.
    Y.Jeanvoine and R.Spezia - J. Mol. Struct. (THEOCHEM), 954, 7-15 (2010).
2009
  1. Molecular dynamics to rationalize EXAFS experiments : a dynamical model explaining hydration behaviour across the lanthanoid(III) series.
    R.Spezia, M.Duvail, P.Vitorge and P.D’Angelo - J. Phys. : Conf. Ser. 190, 012056 (2009).
  1. Protonated Urea Collision-Induced Dissociation. Comparison of Experiments and Chemical Dynamics Simulations.
    R.Spezia, J.-Y.Salpin, M.-P.Gaigeot, W.L.Hase and K.Song - J. Phys. Chem. A 113, 13853–13862 (2009).
  1. Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+ Binding Chalcogen-Chalcogen Bridges: a Compared MP2 and B3LYP Study.
    Y.Jeanvoine and R.Spezia - J. Phys. Chem. A 113, 7878-7887 (2009).
  1. Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series.
    M.Duvail, P.Vitorge and R.Spezia - J. Chem. Phys. 130, 104501 (2009).
  1. What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive cations in water.
    M.Duvail, P.D’Angelo, M.-P.Gaigeot, P.Vitorge and R.Spezia - Radiochimica Acta 97, 339-346 (2009).
  1. A Dynamical Model to Understand Hydration Across the Lanthanide Series: Bridging the Gap between XAS Experiments and Microscopic Structure.
    M.Duvail, P.Vitorge, P.D’Angelo and R.Spezia - In Speciation, techniques and facilities for radioactive materials at synchrotron light sources, Actinide-XAS-2008, Workshop Proceedings, Saint-Aubin, France, 15-17 July 2008. Publication of the OECD/Nuclear Energy Agency (2009). pp 101-108.
2008
  1. Time-resolved step scan FTIR spectroscopy and DFT investigation on triplet formation in Peridinin-Chlorophyll-a-Protein from Amphidinium carterae.
    A.Mezzetti and R.Spezia - Spectroscopy, an International Journal, 22, 235-250 (2008).
  1. Solvation effects on structure and dynamics of Co(III)-cysteine complexes in water : a DFT-based molecular dynamics study.
    R.Spezia, C.Bresson, C.Den Auwer and M.-P.Gaigeot - J. Phys. Chem. B, 112, 6490-6499 (2008).
  1. A dynamic model to explain hydration behaviour along the Lanthanide series.
    M.Duvail, R.Spezia and P.Vitorge - ChemPhysChem, 9, 693-696 (2008).
2007
  1. Temperature dependence on hydrated La3+ properties in liquid water : a molecular dynamics simulations study.
    M.Duvail, R.Spezia, T.Cartailler and P.Vitorge - Chem. Phys. Lett., 448, 41-45 (2007).
  1. A combined spectroscopic and theoretical approach to investigate structural properties of Co(II)/Co(III) tris-cysteinato complexes in aqueous medium.
    C.Bresson, R.Spezia, S.Esnouf, S.Coantic, P.L.Solari and C.Den Auwer - New J. Chem. 31, 1789-1797 (2007).
  1. Pair Interaction Potentials with Explicit Polarisation for Molecular Dynamics Simulations of La3+ in Bulk Water.
    M.Duvail, M.Souaille, R.Spezia, T.Cartailler and P.Vitorge - J. Chem. Phys. 127, 034503 (2007).
  1. Structures and Fragmentations of Cobalt(II)-Cysteine Complexes in Gas Phase
    W.Buchmann, R. Spezia, G.Tournois, T.Cartailler and J.Tortajada - J. Mass. Spectrom., 42, 517-526 (2007).
2006
  1. Solvation and photochemical funnels: environmental effects on conical intersection structure and dynamics.
    I.Burghardt, R.Spezia and J.T.Hynes - in Femtochemistry VII Fundamental Ultrafast Processes in Chemistry, Physics and Biology, A.W. Castelman, Jr. Ed., Elsevier (2006).
  1. A Coupled Car-Parrinello Molecular Dynamics and EXAFS Data Analysis Investigation of Aqueous Co2+,
    R.Spezia, M.Duvail, P.Vitorge, T.Cartailler, J.Tortajada, G.Chillemi, P.D’Angelo and M.-P.Gaigeot - J. Phys. Chem. A, 110 , 13081-13088 (2006).
  1. 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, J.L.Poncy, J.L.Lefaix, C.Den Auwer, R.Spezia, M.-P.Gaigeot, E.Ansoborlo, S.Mounicou, A.Fraysse, G.Deves, T.Bacquart, H.Seznec, T.Pouthier, P.Moretto, R.Ortega, R.Lobinsky and C.Moulin - Biochimie, 88, 1619-1629 (2006).
  1. Co2+ binding cysteine and selenocysteine: a DFT study.
    R.Spezia, G.Tournois, T.Cartailler, J.Tortajada and Y.Jeanvoine - J. Phys. Chem. A, 110, 9727-9735 (2006).
  1. Toward a DFT-based molecular dynamics description of Co(II) binding in sulfur rich peptides.
    R.Spezia, G.Tournois, J.Tortajada, T.Cartailler and M.-P.Gaigeot - Phys. Chem. Chem. Phys. 8, 2040-2050 (2006).
  1. Conical intersections in solution: non-equilibrium versus equilibrium solvation.
    R.Spezia, I.Burghardt and J.T.Hynes - Mol. Phys. 104, 903-914 (2006).
2005
  1. Molecular dynamics simulations of the temperature and density dependence of the absorption spectra of an hydrated electron and a solvated silver atom in water.
    A.Boutin, R.Spezia, F.-X.Coudert and M.Mostafavi - Chem. Phys. Lett. 409, 219-223 (2005).
2004
  1. Theoretical Study of Neutral Dipolar Atom in Water: Structure, Spectroscopy and Formation of an Excitonic State.
    R.Spezia, F.-X.Coudert and A.Boutin - Mod. Phys. Lett. B 18, 1327-1345 (2004).
  1. Reactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations.
    R.Spezia, C.Nicolas, F.-X.Coudert, P.Archirel, R.Vuilleumier and A.Boutin - Mol. Simulat. 30, 749-754 (2004).
  1. A DFT Study of Low-Lying Excited States of all-trans Peridinin in vacuo.
    R.Spezia, C.Zazza, A.Palma, A.Amadei and M.Aschi - J. Phys. Chem. A 108, 6763-6770 (2004).
  1. Conformational Fluctuations and Electronic Properties in Myoglobin.
    M.Aschi, C.Zazza, R.Spezia, C.Bossa, A.Di Nola, M.Paci and A.Amadei - J. Comput. Chem. 25, 974-984 (2004).
  1. Molecular Dynamics Simulations of the Ag+ or Na+ Cation with an Excess Electron in Bulk Water.
    R.Spezia, C.Nicolas, P.Archirel and A.Boutin - J. Chem. Phys. 120, 5261-5268 (2004).
2003
  1. Molecular Dynamics Simulations of a Silver Atom in Water: Evidence for a Dipolar Excitonic State.
    R.Spezia, C.Nicolas, A.Boutin and R.Vuilleumier - Phys. Rev. Lett. 91, 208304 (2003).
  1. The Effect of Protein Conformational Flexibility on the Electronic Properties of a Chromophore.
    R.Spezia, M.Aschi, A.Di Nola, M.Di Valentin, D.Carbonera and A.Amadei - Biophys. J. 84, 2805-2813 (2003).
2002
  1. Extension of the Perturbed Matrix Method: Application to a Water Molecule.
    R.Spezia, M.Aschi, A.Di Nola and A.Amadei - Chem. Phys. Lett. 365, 450-456 (2002).
  1. A First Principles Polarizable Water Model for Molecular Simulations: Application to a Water Dimer.
    A.Amadei, M.Aschi, R.Spezia and A.Di Nola - J. Mol. Liq. 101, 181-198 (2002).
2001
  1. A First-Principles Method to Model Perturbed Electronic Wavefunctions: The Effect of an External Homogeneous Electric Field.
    M.Aschi, R.Spezia, A.Di Nola and A.Amadei - Chem. Phys. Lett. 344, 374-380 (2001).