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Journaux et chapitres de livres

99. F.Siro Brigiano, Y.Jeanvoine, A.Largo and R.Spezia. The formation of urea in space. I. Ion-molecule, neutral-neutral and radical gas phase reactions. Astron. Astrophys. accepted (01/11/2017).
98. M.Montagna, R.Spezia and E.Bodo. Solvation properties of the actinide ion Th(IV) in DMSO and DMSO:water mixtures through polarizable molecular dynamics. Inorg. Chem. 56, 11929-11937 (2017).
97. M. Montagna, R.Spezia and E.Bodo. Structural and Energetic Properties of La3+ in water/DMSO mixtures. J. Mol. Struct. 1148, 381-387 (2017).
96. R.Spezia, S.Knecht and B.Mennucci. Excited state characterization of carbonyl containing carotenoids : a comparison between single and multireference descriptions. Phys. Chem. Chem. Phys. 19, 17156-17166 (2017).
95. R.Spezia, V.Migliorati and P.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. J. Chem. Phys. 147, 161707 (2017).
94. E.Rossich Molina, A.Eizaguirre, V.Haldys, D.Urban, G.Doisneau, Y.Bourdreux, J.-M.Beau, J.-Y.Salpin and R.Spezia. Characterization of protonated model disaccharides from tandem mass spectrometry and chemical dynamics simulations. ChemPhysChem accepted. DOI : 10.1002/cphc.201700202.
93. A.Serva, V.Migliorati, R.Spezia and P.D’Angelo. How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid ? A Combined Molecular Dynamics and EXAFS Study. Chem. Eur. J. 23, 8424-8433 (2017).
92. M.Basire, F.Mouhat, G.Fraux, A.Bordage, J.-L.Hazemann, M.Louvel, R.Spezia, S.Bonella and R.Vuilleumier. Fermi Resonance in CO2 : mode assignment and quantum nuclear effects from first principles molecular dynamics. J. Chem. Phys. 146, 134102 (2017).
91. R.Spezia, E.Martinez-Nunez, S.Vasquez and W.L.Hase. Introduction : Theoretical and Computational Studies of Non-Equilibrium and Non-Statistical Dynamics in Gas-Phase, Condensed-Phase, and Interfacial Reactions. Phil. Trans. A. 375, 20170035 (2017).
90. R.Spezia. Filosofia della chimica. Aphex- Portale italiano di Filosofia analitica (ed. V. Tripodi) 15, 2017. (Article in italian)
89. A.Martin-Somer, R.Spezia and M.Yanez. Gas-phase reactivity of [Ca(formamide)]2+ complex : an example of different dynamical behaviours. Phil. Trans. A 375, 20160196 (2017).
88. Z.Homayoon, S.Pratihar, E.Dratz, R.Snider, R.Spezia, G.Barnes, V.Macaluso, A.Martin-Somer and W.L.Hase. Model Simulations of the Thermal Dissociation of the TIK(H+)2 tripeptide. Mechanisms and Kinetic Parameters. J. Phys. Chem. A 120, 8211-8227 (2016).
87. 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. Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer : The Role of Isomers and Nuclear Quantum Effects. Phys. Chem. Chem. Phys. 18, 26743-26754 (2016).
86. M.Carboni, A.G.Marrani, R.Spezia and S.Brutti. 1,2-Dimethoxyethane degradation thermodynamics in Li-O2 redox environments. Chem. Eur. J. 22, 17188–17203 (2016).
85. G.Lee, E.Park, H.Chung, Y.Jeanvoine, K.Song, and R.Spezia. Gas phase fragmentation mechanisms of protonated testosterone as revealed by chemical dynamics simulations. Int. J. Mass Spectrom. 407, 40-50 (2016).
84. R.Spezia, A.Martin-Somer, V.Macaluso, Z.Homayoon, S.Pratihar and W.L.Hase. Unimolecular Dissociation of Peptides : Statistical vs Non-Statistical Fragmentation Mechanisms and Time Scales. Faraday Discuss. 195, 599–618 (2016).
83. R.Spezia, Y.Jeanvoine, W.L.Hase, K.Song and A.Largo. Synthesis of formamide and related organic species in the interstellar medium via chemical dynamics simulations. Astroph. J. 826, 107 (2016).
82. F.Sessa, R.Spezia and P.D’Angelo. Lutetium(III) aqua ion : On the dynamical structure of the heaviest lanthanoid hydration complex. J. Chem. Phys. 144, 204505 (2016).
81. E.Rossich Molina, J.-Y.Salpin, R.Spezia and E.Martínez-Núñez. On the gas phase fragmentation of protonated uracil : a statistical perspective. Phys. Chem. Chem. Phys. 18, 14980-14990 (2016).
80. A.Martin-Somer, M.Yanez, W.L.Hase, M.-P.Gaigeot and R.Spezia. Post Transition State Dynamics in Gas Phase Reactivity : The Importance of Bifurcations and Rotational Activation. J. Chem. Theory Comput. 12, 974-982 (2016).
79. M.Montagna, Y.Jeanvoine, R.Spezia and E.Bodo. Structure, Stability and Electronic Properties of DMSO and DMF clusters containing Th4+. J. Phys. Chem. A. 120, 4778-4788 (2016).
78. E.Bodo, V.Macaluso and R.Spezia. Solvent Structure Around Lanthanoids(III) Ions in Liquid DMSO as Revealed by Polarizable Molecular Dynamics Simulations. J. Phys. Chem. B. 119, 13347-13357 (2015).
77. R.Spezia, S.B.Lee, A.Cho and K.Song. Collision Induced Dissociation Mechanisms of Protonated Penta- and Octa-Glycine as Revealed by Chemical Dynamics Simulations. Int. J. Mass Spectrom. 392, 125-138 (2015).
76. E.Rossich Molina, D.Ortiz, J.-Y.Salpin and R.Spezia. Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments. J. Mass Spectrom. 50, 1340–1351 (2015).
75. D.Barth, S.Bougueroua, M.-P.Gaigeot, F.Quessette, R.Spezia and S.Vial. A New Graph Algorithm for the Analysis of Conformational Dynamics of Molecules. In : Information Sciences and Systems 2015 : 30th International Symposium on Computer and Information Sciences (ISCIS 2015), vol. 363, p. 319. Springer, 2015.
74. R.Spezia, J.Martens, J.Oomens and K.Song. Collision-induced dissociation pathways of protonated Gly2NH2 and Gly3NH2 in the short time-scale limit by chemical dynamics and ion spectroscopy. Int. J. Mass Spectrom. 388, 40-52 (2015).
73. E.Kish, M.M.Mendes-Pinto, D.Kirilovsky, R.Spezia and B.Robert. Echinenone Vibrational Properties : From Solvents to the Orange Carotenoid Protein. Biochim. Biophy. Acta - Bioenergetics 1847, 1044-1054 (2015).
72. V.Brites, A.Cimas, R.Spezia, N.Sieffert, J.M.Lisy, M.-P.Gaigeot. Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species. J. Chem. Theory Comput. 11, 871–883 (2015).
71. M.-P. Gaigeot and R.Spezia. Theoretical methods for vibrational spectroscopy and collision induced dissociation in the gas phase, 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).
70. A.Mezzetti, E.Kish, B.Robert and R.Spezia. 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. J. Mol. Struct. 1090, 58-64 (2015).
69. C.Bresson, R.Spezia, P.L.Solari, C.K.Jankowski and C.Den Auwer. XAS examination of glutathione cobalt complexes in solution. J. Inorg. Biochem. 142, 126-131 (2015).
68. S.O.Odoh, G.C.Bondarevsky, J.Karpus, Q.Cui, C.He, R.Spezia and L.Gagliardi. UO22+ Uptake by Proteins : Understanding the Binding Features of the Super Uranyl-Binding Protein (SUP) and Design of a Protein with Higher Affinity. J. Am. Chem. Soc. 136, 17484-17494 (2014).
67. E.Bodo, M.Chiricotto and R.Spezia. Structural, Energetic and Electronic Properties of La(III)−DMSO Clusters. J. Phys. Chem. A. 118, 11602-11611 (2014).
66. A.Martin-Somer, M.Yanez, M.-P.Gaigeot and R.Spezia. Unimolecular Fragmentation Induced By Low Energy Collision : Statistically Or Dynamically Driven ? J. Phys. Chem. A 118, 10882-10893 (2014).
65. M.Carboni, R.Spezia and S.Brutti. Perfluoroalkyl-fluorophosphate anions for high voltage electrolytes in lithium cells : a DFT study. J. Phys. Chem. C 118, 24221-24230 (2014).
64. P.Miró, B.Vlaisavljevich, A.Dzubak, S.Hu, P.C.Burns, C.J.Cramer, R.Spezia and L.Gagliardi. Uranyl-peroxide Nanocapsules in Aqueous Solution : Force Field Development and First Applications. J. Phys. Chem. C 118, 24730-24740 (2014).
63. R.Spezia, Y.Jeanvoine and R.Vuilleumier. Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water. J. Mol. Model. 20, 2398 (2014).
62. A.Martin-Somer, M.-P.Gaigeot, M.Yanez and R.Spezia. RRKM Study and DFT Assessment on Gas-Phase Fragmentation of Formamide-M2+ (M=Ca, Sr). Phys. Chem. Chem. Phys. 16, 14813-14825 (2014).
61. E.Kish, M.M.Mendes Pinto, D.Bovi, M.Basire, L.Guidoni, R.Vuilleumier, B.Robert, R.Spezia and A.Mezzetti. Fermi Resonance as a Tool for Probing Peridinin Environment. J. Phys. Chem. B. 118, 5873-5881 (2014).
60. R.Spezia, Y.Jeanvoine, C.Beuchat, L.Gagliardi and R.Vuilleumier. Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis. Phys. Chem. Chem. Phys. 16, 5824-5832 (2014).
59. D.Carbonera, M.Di Valentin, R.Spezia and A.Mezzetti. The unique photophysical properties of the Peridinin-Chlorophyll-a-Protein. Current Proteins & Peptide Science 15, 332-350 (2014). Special issue on “Sensors and trasductors in the landscape of photosynthesis”.
58.F.Martelli, Y.Jeanvoine, T.Vercouter, C.Beuchat, R.Vuilleumier and R.Spezia. Hydration properties of Lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations. Phys. Chem. Chem. Phys. 16, 3693-3705 (2014).
57.D.Ortiz, J.-Y.Salpin, K.Song and R.Spezia. Galactose 6-sulfate collision induced dissociation using QM+MM chemical dynamics simulations and ESI-MS/MS experiments. Int. J. Mass Spectrom. 358, 25-35 (2014).
56. R.Spezia and R.Vuilleumier. pKa of silicic acid in presence of La3+ using single sweep method coupled to DFT-based molecular dynamics. Mol. Phys. 111, 3478-3485 (2013).
55. P.D’Angelo, F.Martelli, R.Spezia, A.Filipponi and M.A.Denecke. Hydration properties and ionic radii of actinide(III) ions in aqueous solution. Inorg. Chem. 52, 10318–10324 (2013).
54. M.Barontini, I.Proietti Silvestri, V.Nardi, P.Bovicelli, L.Pari, F.Gallucci, R.Spezia and G.Righi. Easy Eco-Friendly Phenonium Ion Production from Phenetyl Alcohols in Dimethyl Carbonate. Tetrahedron Letters 54 (37) 5004-5006 (2013).
53. P.D’Angelo, V.Migliorati, R.Spezia, S.De Panfilis, I.Persson, and A.Zitolo. K-edge XANES investigation of octakis(DMSO)lanthanoid(III) complexes in DMSO solution and solid iodides. Phys. Chem. Chem. Phys. 15, 8684-8691 (2013).
52. J.P.Malhado, R.Spezia and J.T.Hynes. Conical Intersection Structure and Dynamics for a Model Protonated Schiff Base Photoisomerization in Solution. Int. J. Quantum Chem., 113, 296-305 (2013).
51. F.Martelli, S.Abadie, J.-P.Simonin, R.Vuilleumier and R.Spezia. Lanthanoids(III) and actinoids(III) in water : diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations. Pure Appl. Chem. 85, 237-246 (2013).
50. D.Ortiz, P.Martin-Gago, A.Riera, K.Song, J.-Y.Salpin and R.Spezia. Gas-Phase Collision Induced Dissociation Mechanisms of Peptides. Theoretical and Experimental Study of N-Formylalanylamide Fragmentation. Int. J. Mass Spectrom. 335, 33-44 (2013).
49. A.Quemet, P.Vitorge, A.Cimas, S.Liu, J.-Y.Salpin, C.Marsden, J.Tortajada, L.Gagliardi, R.Spezia, M.-P.Gaigeot, R.Brennetot. Reactivity of Lanthanoid Mono-Cations with Ammonia : a Combined Inductively Coupled Plasma Mass Spectrometry and Computational Investigation. Int. J. Mass Spectrom. 334, 27–37 (2013).
48. F.Martelli, R.Vuilleumier, J.-P.Simonin and R.Spezia. Varying the charge of small cations in liquid water : Structural, transport and thermodynamical properties. J. Chem. Phys. 137, 164501 (2012)
47. Y.Jeanvoine, P.Miro, F.Martelli, C.J.Cramer and R.Spezia. Electronic structure and bonding of lanthanoid(III) carbonates. Phys. Chem. Chem. Phys. 14, 14822-14831 (2012).
46. P.D’Angelo and R.Spezia. Hydration of Lanthanoids(III) and Actinoids(III) : a Theoretical/Experimental Saga. Chem. Eur. J. 18, 11162 – 11178 (2012).
45. R.Spezia, A.Cimas, M.-P.Gaigeot, J.-Y.Salpin, K.Song and W.L.Hase. Collision Induced Dissociation of Doubly-charged Ions : Coulomb Explosion vs Neutral Loss in [Ca(urea)]2+ Gas Phase Unimolecular Reactivity via Chemical Dynamics Simulations. Phys. Chem. Chem. Phys. 14, 11724 – 11736 (2012).
44. R.Spezia, C.Beuchat, R.Vuilleumier, P.D’Angelo and L.Gagliardi. Unravelling hydration structure of Th(IV) and ThX4 water solutions (X=Br, Cl) by coupling molecular dynamics simulations and X-ray absorption spectroscopy. J. Phys. Chem. B 116, 6465−6475 (2012).
43. M.A.Miller, D.A.Bonhommeau, C.J.Heard, Y.Shin, R.Spezia and M.-P.Gaigeot. Structure and stability of charged clusters. J.Phys. : Cond.Matter, 24, 284130 (2012).
42. D.A.Bonhommeau, R.Spezia and M.-P.Gaigeot. Charge localization within multiply-charged clusters : Some insights into electrospray droplets. J. Chem. Phys., 136, 184503 (2012).
41. D.Bovi, A.Mezzetti, R.Vuilleumier, M.-P.Gaigeot, B.Chazallon, R.Spezia and L.Guidoni.Environmental Effects on Vibrational Properties of Carotenoids : Experiments and Calculations on Peridinin. Phys. Chem. Chem. Phys. 13, 20954-20964 (2011). (Cover article).
40. Y.Jeanvoine, M.-P.Gaigeot, W.L.Hase, K.Song and R.Spezia. Collision Induced Dissociation of Protonated Urea with N2 : Effects of Rotational Energy on Reactivity and Energy Transfer via Chemical Dynamics Simulations. Int. J. Mass Spectrom. 308, 289-298 (2011).
39. M.Duvail, F.Martelli, P.Vitorge and R.Spezia. Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water. J. Chem. Phys. 135, 044503 (2011).
38. P.D’Angelo, A.Zitolo, V.Migliorati, G.Chillemi, M.Duvail, P.Vitorge, S.Abadie and R.Spezia. Revised ionic radii of lanthanoid(III) ions in aqueous solution. Inorg. Chem. 50, 4572–4579 (2011).
37. J.P.Malhado, R.Spezia and J.T.Hynes. Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution. J. Phys. Chem. A 115, 3720–3735 (2011).
36. R.Spezia, B.Siboulet, S.Abadie, R.Vuilleumier and P.Vitorge. Stability and Instability of the Isoelectronic UO22+ and PaO2+ Actinyl Oxo-Cations in Aqueous Solution from DFT-based Molecular Dynamics. J. Phys. Chem. B 115, 3560-3570 (2011).
35. C.Beuchat, D.Hagberg, R.Spezia and L.Gagliardi.The Hydration of Lanthanide-Chloride Salts : A Quantum Chemical and Classical Molecular Dynamics Simulation Study. J. Phys. Chem. B 114, 15590–15597, 2010.
34. M.Duvail, P.Vitorge and R.Spezia. Temperature effects on Lanthanoids(III) hydration structure and dynamics. Chem. Phys. Lett. 498, 90-96 (2010).
33. R.Ayala, R.Spezia, R.Vuilleumier, J.M.Martinez, R.R.Pappalardo and E. Sanchez Marcos. An ab initio Molecular Dynamics study on the Hydrolisis of Po(IV) Aquaion in Water. J. Phys. Chem. B 114, 12866-12874 (2010).
32. C.Terrier, P.Vitorge, M.-P.Gaigeot, R.Spezia and R.Vuilleumier. Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La3+. J. Chem. Phys. 133, 044509, 2010.
31. Y.Jeanvoine and R.Spezia. Cu2+ binding chalcogen-chalcogen bridges : a problematic case for DFT. J. Mol. Struct. (THEOCHEM), 954, 7-15, 2010.
30. R.Spezia, M.Duvail, P.Vitorge and P.D’Angelo. Molecular dynamics to rationalize EXAFS experiments : a dynamical model explaining hydration behaviour across the lanthanoid(III) series. J. Phys. : Conf. Ser. 190, 012056, 2009.
29. R.Spezia, J.-Y.Salpin, M.-P.Gaigeot, W.L.Hase and K.Song. Protonated Urea Collision-Induced Dissociation. Comparison of Experiments and Chemical Dynamics Simulations. J. Phys. Chem. A 113, 13853–13862, 2009.
28. M.Duvail, P.Vitorge, P.D’Angelo and R.Spezia. A Dynamical Model to Understand Hydration Across the Lanthanide Series : Bridging the Gap between XAS Experiments and Microscopic Structure. 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.
27. M.Duvail, P.Vitorge and R.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. J. Chem. Phys., 130, 104501, 2009.
26. Y.Jeanvoine and R.Spezia. Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+ Binding Chalcogen-Chalcogen Bridges : a Compared MP2 and B3LYP Study. J. Phys. Chem. A, 113, 7878-7887, 2009.
25. M.Duvail, P.D’Angelo, M.-P.Gaigeot, P.Vitorge and R.Spezia. What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water. Radiochimica Acta, 97, 339-346, 2009.
24. A.Mezzetti and R.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 : an Int. J., 22, 235-250, 2008.
23. M.Duvali, R.Spezia and P.Vitorge. A dynamical model to explain hydration behaviour through Lanthanide series. ChemPhysChem, 9, 693-696, 2008.
22. R.Spezia, C.Bresson, C.Den Auwer and M.-P.Gaigeot. Solvation effects on structure and dynamics of Co(III)-Cysteine complexes in water : a DFT-based molecular dynamics study. J. Phys. Chem. B 112, 6490-6499, 2008.
21. M.Duvail, R.Spezia, T.Cartailler and P.Vitorge. Temperature Influence on La3+ Hydration studied by Molecular Dynamics. Chem. Phys. Lett. 448, 41-45, 2007.
20. C.Bresson, R.Spezia, S.Esnouf, P.L.Solari, S.Coantic and C.Den Auwer. A combined spectroscopic and theoretical approach to investigate structural properties of Co(II)/Co(III) tris-cysteinato complexes in aqueous medium. New J. Chem. 31, 1789-1797, 2007.
19. M.Duvail, M.Souaille, R.Spezia, T.Cartailler and P.Vitorge. Pair interaction potentials with explicit polarization for molecular dynamics simulations of La3+ in bulk water. J. Chem. Phys. 127:034503, 2007.
18. W.Buchmann, R.Spezia, G.Tournois, T.Cartailler and J.Tortajada. Structures and fragmentations of Cobalt(II)-cysteine complexes in gas phase. J.Mass Spectrom. 42 : 517-526, 2007. PDF
17. R.Spezia, M.Duvail, P.Vitorge, T.Cartailler, J.Tortajada, G.Chillemi, P.D’Angelo and M.-P.Gaigeot. A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+. J. Phys. Chem. A 110 : 13081-13088, 2006. PDF
16. 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.Lobinski, C.Moulin. An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line. Biochimie 88 : 1619-1629, 2006. PDF
15. R.Spezia, G.Tournois, T.Cartailler, J.Tortajada and Y.Jeanvoine. Co2+ binding cysteine and selenocysteine : a DFT study. J. Phys. Chem. A 110 : 9727-9735, 2006. PDF
14. I.Burghardt, R.Spezia and J.T.Hynes. Solvation and photochemical funnels : environmental effects on conical intersection structure and dynamics. In Femtochemistry VII, A. W. Castelman, Jr. ed., Elsevier, 2006.
13. R.Spezia, G.Tournois, J.Tortajada, T.Cartailler and M.-P.Gaigeot. Toward a DFT-based molecular dynamics description of Co(II) binding in sulfur rich peptides. Phys. Chem. Chem. Phys. 8 : 2040-2050, 2006.
12. R.Spezia, I.Burghardt and J.T.Hynes. Conical intersections in solution : non-equilibrium versus equilibrium solvation. Mol. Phys. 104 : 903-914, 2006. (Top 10 most accessed article of 2006 Mol Phys volume)
11. A.Boutin, R.Spezia, F.-X.Coudert and M.Mostafavi. Molecular dynamics simulations of the temperature and density dependence of the absorption spectra of hydrated electron and solvated silver atom in water. Chem. Phys. Lett. 409 : 219-223, 2005. PDF
10. R.Spezia, F.-X.Coudert and A.Boutin. Theoretical study of neutral dipolar atom in water : structure, spectroscopy and formation of an excitonic state. Mod. Phys. Lett. B 18 : 1327-1345, 2004. (Review article)PDF
9. R.Spezia, C.Zazza, A.Palma, A.Amadei and M.Aschi. A DFT study of Low-Lying Singlet Excited States of the all-trans Peridinin in vacuo. J. Phys. Chem. A 108 : 6763-6770, 2004. PDF
8. R.Spezia, C.Nicolas, F.-X.Coudert, P.Archirel, R.Vuilleumier and A.Boutin. - Reactivity of an excess electron with monovalent cations in bulk water by mixed quantum classical molecular dynamics simulations. Mol. Simulat. 30 : 749-754, 2004.
7. R.Spezia, C.Nicolas, P.Archirel and A.Boutin. Molecular Dynamics Simulations of the Ag+ or Na+ Cation with an Excess Electron in Bulk Water. J. Chem. Phys. 120 : 5261-5268, 2004.
6. M.Aschi, C.Zazza, R.Spezia, C.Bossa, A.Di Nola, M.Paci and A.Amadei. Conformational Fluctuations and Electronic Properties in Myoglobin. J. Comput. Chem. 25 : 974-984, 2004. PDF
5. R.Spezia, C.Nicolas, A.Boutin and R.Vuilleumier. Molecular dynamics simulations of a silver atom in water : evidence for a dipolar excitonic state. Phys. Rev. Lett. 91 : 208304, 2003. PDF (Selected for Virtual Journal of Biological Physics Research)
4. R.Spezia, M.Aschi, A.Di Nola, M.Di Valentin, D.Carbonera and A.Amadei. The Effect of Protein Conformational Flexibility on the Electronic Properties of a Chromophore. Biophys. J. 84 : 2805-2813, 2003. PDF
3. R.Spezia, M.Aschi, A.Di Nola and A.Amadei. Extension of the perturbed matrix method : application to a water molecule. Chem. Phys. Lett. 365 : 450-456, 2002. PDF
2. A.Amadei, M.Aschi, R.Spezia and A.Di Nola. A first principles polarizable water model for molecular simulations : application to a water dimer. J. Mol. Liq . 101 : 181-198, 2002. PDF
1. M.Aschi, R.Spezia, A.Di Nola and A.Amadei. A first-principle method to model perturbed electronic wavefunctions : the effect of an external homogeneous electric field. Chem. Phys. Lett. 344 : 374-380,2001. PDF


G.Tournois, W.Buchmann, R.Spezia, J.Tortajada and T.Cartailler, Collision-Induced Dissociation of Cobalt(II)-Amino-Acids Complexes. ASMS proceedings (2006).
R.Spezia. Computational Studies of the Coupling between Molecular Dynamics and Electronic Properties in Complex Systems. PhD thesis Università di Roma "La Sapienza", 2003. PDF
R.Spezia, M. Aschi, A. Di Nola and A. Amadei. Molecular dynamics simulations with electronic degrees of freedom. Does the protein essential motions influence the absorption spectra of a chromophore ? Italian Journal of Biochemistry, 51, 5.01 (2002).
C. Bossa, M.-A. Ceruso, R. Spezia, V.M. Coiro, D. Roccatano, A. Di Nola, Opening and closure of flaps in HIV-1 protease. A flip-flap mechanism suggested by molecular dynamics simulations. Italian Journal of Biochemistry, 52,91, (2002).