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Riccardo Spezia - Publications

Affiliations: 
1994-2003 Chimica Universita di Roma 
 2004-2005 Chimie École normale supérieure Paris, Paris, Île-de-France, France 
 2005-2018 LAMBE CNRS, Paris, Île-de-France, France 
 2018- Laboratoire de Chimie Théorique Sorbonne Université, CNRS 
Area:
Theoretical chemistry
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Year Citation  Score
2021 Perez-Mellor AF, Spezia R. Determination of kinetic properties in unimolecular dissociation of complex systems from graph theory based analysis of an ensemble of reactive trajectories. The Journal of Chemical Physics. 155: 124103. PMID 34598552 DOI: 10.1063/5.0058382  0.81
2020 Malik A, Spezia R, Hase WL. Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations. Journal of the American Society For Mass Spectrometry. PMID 33210535 DOI: 10.1021/jasms.0c00200  0.382
2020 Martin Somer A, Macaluso V, Barnes GL, Yang L, Pratihar S, Song K, Hase WL, Spezia R. Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces. Journal of the American Society For Mass Spectrometry. 31: 2-24. PMID 32881516 DOI: 10.1021/Jasms.9B00062  0.818
2020 Malik A, Angel LA, Spezia R, Hase WL. Collisional dynamics simulations revealing fragmentation properties of Zn(ii)-bound poly-peptide. Physical Chemistry Chemical Physics : Pccp. 22: 14551-14559. PMID 32596702 DOI: 10.1039/D0Cp02463E  0.459
2020 Loco D, Spezia R, Cartier F, Chataigner I, Piquemal JP. Solvation effects drive the selectivity in Diels-Alder reaction under hyperbaric conditions. Chemical Communications (Cambridge, England). PMID 32432613 DOI: 10.1039/D0Cc01938K  0.316
2020 Scuderi D, Pérez-Mellor A, Lemaire J, Indrajith S, Bardaud JX, Largo A, Jeanvoine Y, Spezia R. Infrared-Assisted Synthesis of Prebiotic Glycine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 31990427 DOI: 10.1002/Cphc.202000065  0.8
2020 Ha Y, Spezia R, Song K. Computer simulation of collision induced dissociation and isolobal analogy: The case of biotin and its analogs International Journal of Mass Spectrometry. 457: 116417. DOI: 10.1016/J.Ijms.2020.116417  0.689
2019 Carrà A, Macaluso V, Villalta PW, Spezia R, Balbo S. Fragmentation Spectra Prediction and DNA Adducts Structural Determination. Journal of the American Society For Mass Spectrometry. 30: 2771-2784. PMID 31944703 DOI: 10.1021/jasms.8b06301  0.339
2019 Carrà A, Macaluso V, Villalta PW, Spezia R, Balbo S. Fragmentation Spectra Prediction and DNA Adducts Structural Determination. Journal of the American Society For Mass Spectrometry. PMID 31696434 DOI: 10.1007/S13361-019-02348-7  0.797
2019 Spezia R, Dammak H. On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations. The Journal of Physical Chemistry. A. PMID 31509415 DOI: 10.1021/Acs.Jpca.9B06795  0.397
2019 Macaluso V, Scuderi D, Crestoni ME, Fornarini S, Corinti D, Dalloz E, Martínez-Núñez E, Hase WL, Spezia R. L-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations. The Journal of Physical Chemistry. A. PMID 30945861 DOI: 10.1021/Acs.Jpca.9B01779  0.8
2019 Spezia R, Migliorati V, D'Angelo P. 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 Journal of Chemical Physics. 150: 097102. PMID 30849919 DOI: 10.1063/1.5087193  0.417
2019 Bodo E, Bovolenta G, Simha C, Spezia R. On the formation of propylene oxide from propylene in space: gas-phase reactions Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2485-3  0.318
2018 Bougueroua S, Spezia R, Pezzotti S, Vial S, Quessette F, Barth D, Gaigeot MP. Graph theory for automatic structural recognition in molecular dynamics simulations. The Journal of Chemical Physics. 149: 184102. PMID 30441919 DOI: 10.1063/1.5045818  0.379
2018 Macaluso V, Homayoon Z, Spezia R, Hase WL. Threshold for shattering fragmentation in collision-induced dissociation of the doubly protonated tripeptide TIK(H). Physical Chemistry Chemical Physics : Pccp. 20: 19744-19749. PMID 30039132 DOI: 10.1039/C8Cp02577K  0.803
2018 Martin-Somer A, Martens J, Grzetic J, Hase WL, Oomens J, Spezia R. Unimolecular Fragmentation of Deprotonated Diproline [Pro-H]Studied by Chemical Dynamics Simulations and IRMPD Spectroscopy. The Journal of Physical Chemistry. A. PMID 29451797 DOI: 10.1021/Acs.Jpca.7B11873  0.527
2018 Homayoon Z, Macaluso V, Martin-Somer A, Muniz MCNB, Borges I, Hase WL, Spezia R. Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)2 and TLK(H+)2 fragmentation dynamics, and with thermal simulations. Physical Chemistry Chemical Physics : Pccp. PMID 29340378 DOI: 10.1039/C7Cp06818B  0.815
2018 Fujii K, Izumi Y, Narita A, Ghose KK, López-Tarifa P, Touati A, Spezia R, Vuilleumier R, Gaigeot MP, Politis MF, Du Penhoat MH, Yokoya A. Roles of Hydration for Inducing Decomposition of 2-Deoxy-d-ribose by Ionization of Oxygen K-Shell Electrons. Radiation Research. PMID 29309265 DOI: 10.1667/Rr14225.1  0.408
2018 Brigiano FS, Jeanvoine Y, Largo A, Spezia R. The formation of urea in space Astronomy & Astrophysics. 610: A26. DOI: 10.1051/0004-6361/201731610  0.397
2018 Jeanvoine Y, Spezia R. The formation of urea in space. II. MP2 versus PM6 dynamics in determining bimolecular reaction products Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-018-2385-Y  0.441
2017 Jeanvoine Y, Largo A, Hase WL, Spezia R. On the Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations. The Journal of Physical Chemistry. A. PMID 29281287 DOI: 10.1021/Acs.Jpca.7B11622  0.506
2017 Spezia R, Migliorati V, D'Angelo P. 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. The Journal of Chemical Physics. 147: 161707. PMID 29096471 DOI: 10.1063/1.4989969  0.393
2017 Montagna M, Spezia R, Bodo E. Solvation Properties of the Actinide Ion Th(IV) in DMSO and DMSO:Water Mixtures through Polarizable Molecular Dynamics. Inorganic Chemistry. PMID 28892375 DOI: 10.1021/Acs.Inorgchem.7B01900  0.434
2017 Spezia R, Knecht S, Mennucci B. Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions. Physical Chemistry Chemical Physics : Pccp. PMID 28636682 DOI: 10.1039/C7Cp02941A  0.527
2017 Rossich-Molina E, Eizaguirre A, Haldys V, Urban D, Doisneau G, Bourdreux Y, Beau JM, Salpin JY, Spezia R. Characterization of protonated model disaccharides from tandem mass spectrometry and chemical dynamics simulations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 28547843 DOI: 10.1002/Cphc.201700202  0.798
2017 Basire M, Mouhat F, Fraux G, Bordage A, Hazemann JL, Louvel M, Spezia R, Bonella S, Vuilleumier R. Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics. The Journal of Chemical Physics. 146: 134102. PMID 28390363 DOI: 10.1063/1.4979199  0.396
2017 Spezia R, Martínez-Nuñez E, Vazquez S, Hase WL. Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 375. PMID 28320909 DOI: 10.1098/Rsta.2017.0035  0.372
2017 Martin-Somer A, Spezia R, Yáñez M. Gas-phase reactivity of [Ca(formamide)](2+) complex: an example of different dynamical behaviours. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 375. PMID 28320901 DOI: 10.1098/Rsta.2016.0196  0.521
2017 D'Angelo P, Migliorati V, Serva A, Spezia R. How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28319278 DOI: 10.1002/Chem.201604889  0.453
2017 Montagna M, Spezia R, Bodo E. Structural and energetic properties of La 3+ in water/DMSO mixtures Journal of Molecular Structure. 1148: 381-387. DOI: 10.1016/J.Molstruc.2017.07.068  0.309
2017 Serva A, Migliorati V, Spezia R, D'Angelo P. Inside Back Cover: How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study (Chem. Eur. J. 35/2017) Chemistry: a European Journal. 23: 8537-8537. DOI: 10.1002/Chem.201701561  0.377
2016 Fagiani MR, Knorke H, Esser TK, Heine N, Wolke CT, Gewinner S, Schöllkopf W, Gaigeot MP, Spezia R, Johnson MA, Asmis KR. Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects. Physical Chemistry Chemical Physics : Pccp. 18: 26743-26754. PMID 27722600 DOI: 10.1039/C6Cp05217G  0.39
2016 Spezia R, Martin-Somer A, Macaluso V, Homayoon Z, Pratihar S, Hase WL. Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales. Faraday Discussions. PMID 27711796 DOI: 10.1039/C6Fd00126B  0.791
2016 Homayoon Z, Pratihar S, Dratz EA, Snider R, Spezia R, Barnes GL, Macaluso V, Martin Somer A, Hase WL. Model Simulations of the Thermal Dissociation of the TIK(H(+))2 Tripeptide. Mechanisms and Kinetic Parameters. The Journal of Physical Chemistry. A. PMID 27673376 DOI: 10.1021/Acs.Jpca.6B05884  0.803
2016 Carboni M, Marrani AG, Spezia R, Brutti S. 1,2-Dimethoxyethane Degradation Thermodynamics in Li-O2 Redox Environments. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 17188-17203. PMID 27621220 DOI: 10.1002/Chem.201602375  0.311
2016 Sessa F, Spezia R, D'Angelo P. Lutetium(iii) aqua ion: On the dynamical structure of the heaviest lanthanoid hydration complex. The Journal of Chemical Physics. 144: 204505. PMID 27250314 DOI: 10.1063/1.4951714  0.492
2016 Rossich Molina E, Salpin JY, Spezia R, Martínez-Núñez E. On the gas phase fragmentation of protonated uracil: a statistical perspective. Physical Chemistry Chemical Physics : Pccp. 18: 14980-90. PMID 27194127 DOI: 10.1039/C6Cp01657J  0.456
2016 Martín-Sómer A, Yáñez M, Hase WL, Gaigeot MP, Spezia R. Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation. Journal of Chemical Theory and Computation. PMID 26820235 DOI: 10.1021/Acs.Jctc.5B01135  0.581
2016 Montagna M, Jeanvoine Y, Spezia R, Bodo E. Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th(4.). The Journal of Physical Chemistry. A. 120: 4778-88. PMID 26757255 DOI: 10.1021/Acs.Jpca.5B12007  0.357
2016 Spezia R, Jeanvoine Y, Hase WL, Song K, Largo A. SYNTHESIS OF FORMAMIDE AND RELATED ORGANIC SPECIES IN THE INTERSTELLAR MEDIUM VIA CHEMICAL DYNAMICS SIMULATIONS The Astrophysical Journal. 826: 107. DOI: 10.3847/0004-637X/826/2/107  0.639
2016 Lee G, Park E, Chung H, Jeanvoine Y, Song K, Spezia R. Gas phase fragmentation mechanisms of protonated testosterone as revealed by chemical dynamics simulations International Journal of Mass Spectrometry. 407: 40-50. DOI: 10.1016/J.Ijms.2016.07.001  0.715
2015 Molina ER, Ortiz D, Salpin JY, Spezia R. 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 : Jms. 50: 1340-51. PMID 26634967 DOI: 10.1002/Jms.3704  0.8
2015 Brites V, Cimas A, Spezia R, Sieffert N, Lisy JM, Gaigeot MP. Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species. Journal of Chemical Theory and Computation. 11: 871-83. PMID 26579741 DOI: 10.1021/Ct5008197  0.363
2015 Bodo E, Macaluso V, Spezia R. Solvent Structure around Lanthanoid(III) Ions in Liquid DMSO As Revealed by Polarizable Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. 119: 13347-57. PMID 26430960 DOI: 10.1021/Acs.Jpcb.5B06317  0.815
2015 Kish E, Pinto MM, Kirilovsky D, Spezia R, Robert B. Echinenone vibrational properties: From solvents to the orange carotenoid protein. Biochimica Et Biophysica Acta. 1847: 1044-54. PMID 26003409 DOI: 10.1016/J.Bbabio.2015.05.010  0.318
2015 Gaigeot MP, Spezia R. Theoretical methods for vibrational spectroscopy and collision induced dissociation in the gas phase. Topics in Current Chemistry. 364: 99-151. PMID 25869764 DOI: 10.1007/128_2014_620  0.378
2015 Mezzetti A, Kish E, Robert B, Spezia R. 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 Journal of Molecular Structure. 1090: 58-64. DOI: 10.1016/J.Molstruc.2014.11.054  0.305
2015 Spezia R, Lee SB, Cho A, Song K. Collision-induced dissociation mechanisms of protonated penta- and octa-glycine as revealed by chemical dynamics simulations International Journal of Mass Spectrometry. 392: 125-138. DOI: 10.1016/J.Ijms.2015.10.001  0.713
2015 Spezia R, Martens J, Oomens J, Song K. 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. 388: 40-52. DOI: 10.1016/J.Ijms.2015.07.025  0.715
2014 Bresson C, Spezia R, Solari PL, Jankowski CK, Den Auwer C. XAS examination of glutathione-cobalt complexes in solution. Journal of Inorganic Biochemistry. 142: 126-131. PMID 25450027 DOI: 10.1016/J.Jinorgbio.2014.10.006  0.335
2014 Odoh SO, Bondarevsky GD, Karpus J, Cui Q, He C, Spezia R, Gagliardi L. UO₂²⁺ uptake by proteins: understanding the binding features of the super uranyl binding protein and design of a protein with higher affinity. Journal of the American Chemical Society. 136: 17484-94. PMID 25411020 DOI: 10.1021/Ja5087563  0.366
2014 Bodo E, Chiricotto M, Spezia R. Structural, energetic, and electronic properties of La(III)-dimethyl sulfoxide clusters. The Journal of Physical Chemistry. A. 118: 11602-11. PMID 25405769 DOI: 10.1021/Jp507312Y  0.348
2014 Martín-Sómer A, Yáñez M, Gaigeot MP, Spezia R. Unimolecular fragmentation induced by low-energy collision: statistically or dynamically driven? The Journal of Physical Chemistry. A. 118: 10882-93. PMID 25333680 DOI: 10.1021/Jp5076059  0.644
2014 Spezia R, Jeanvoine Y, Vuilleumier R. Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water. Journal of Molecular Modeling. 20: 2398. PMID 25086768 DOI: 10.1007/S00894-014-2398-Y  0.454
2014 Martín-Sómer A, Gaigeot MP, Yáñez M, Spezia R. A RRKM study and a DFT assessment on gas-phase fragmentation of formamide-M(2+) (M = Ca, Sr). Physical Chemistry Chemical Physics : Pccp. 16: 14813-25. PMID 24921953 DOI: 10.1039/C4Cp01756K  0.486
2014 Kish E, Mendes Pinto MM, Bovi D, Basire M, Guidoni L, Vuilleumier R, Robert B, Spezia R, Mezzetti A. Fermi resonance as a tool for probing peridinin environment. The Journal of Physical Chemistry. B. 118: 5873-81. PMID 24754506 DOI: 10.1021/Jp501667T  0.311
2014 Spezia R, Jeanvoine Y, Beuchat C, Gagliardi L, Vuilleumier R. Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis. Physical Chemistry Chemical Physics : Pccp. 16: 5824-32. PMID 24535290 DOI: 10.1039/C3Cp54958E  0.469
2014 Martelli F, Jeanvoine Y, Vercouter T, Beuchat C, Vuilleumier R, Spezia R. Hydration properties of lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 16: 3693-705. PMID 24418820 DOI: 10.1039/C3Cp54001D  0.774
2014 Carboni M, Spezia R, Brutti S. Perfluoroalkyl-Fluorophosphate Anions for High Voltage Electrolytes in Lithium Cells: DFT Study The Journal of Physical Chemistry C. 118: 24221-24230. DOI: 10.1021/Jp505624H  0.367
2014 Miró P, Vlaisavljevich B, Dzubak AL, Hu S, Burns PC, Cramer CJ, Spezia R, Gagliardi L. Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications Journal of Physical Chemistry C. 118: 24730-24740. DOI: 10.1021/Jp504147S  0.368
2014 Ortiz D, Salpin JY, Song K, Spezia R. Galactose-6-Sulfate collision induced dissociation using QM + MM chemical dynamics simulations and ESI-MS/MS experiments International Journal of Mass Spectrometry. 358: 25-35. DOI: 10.1016/J.Ijms.2013.11.002  0.695
2013 D'Angelo P, Martelli F, Spezia R, Filipponi A, Denecke MA. Hydration properties and ionic radii of actinide(III) ions in aqueous solution. Inorganic Chemistry. 52: 10318-24. PMID 23981073 DOI: 10.1021/Ic400678U  0.752
2013 D'Angelo P, Migliorati V, Spezia R, De Panfilis S, Persson I, Zitolo A. K-edge XANES investigation of octakis(DMSO)lanthanoid(III) complexes in DMSO solution and solid iodides. Physical Chemistry Chemical Physics : Pccp. 15: 8684-91. PMID 23657739 DOI: 10.1039/C3Cp50842K  0.396
2013 Spezia R, Vuilleumier R. p of silicic acid in presence of La3+using single sweep method coupled to DFT-based molecular dynamics Molecular Physics. 111: 3478-3485. DOI: 10.1080/00268976.2013.848300  0.475
2013 Ortiz D, Martin-Gago P, Riera A, Song K, Salpin JY, Spezia R. Gas-phase collision induced dissociation mechanisms of peptides: Theoretical and experimental study of N-formylalanylamide fragmentation International Journal of Mass Spectrometry. 335: 33-44. DOI: 10.1016/J.Ijms.2012.11.001  0.706
2013 Quemet A, Vitorge P, Cimas A, Liu S, Salpin JY, Marsden C, Tortajada J, Gagliardi L, Spezia R, Gaigeot MP, Brennetot R. Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation International Journal of Mass Spectrometry. 334: 27-37. DOI: 10.1016/J.Ijms.2012.10.005  0.403
2013 Malhado JP, Spezia R, Hynes JT. Conical intersection structure and dynamics for a model protonated schiff base photoisomerization in solution International Journal of Quantum Chemistry. 113: 296-305. DOI: 10.1002/Qua.24095  0.549
2012 Martelli F, Vuilleumier R, Simonin JP, Spezia R. Varying the charge of small cations in liquid water: structural, transport, and thermodynamical properties. The Journal of Chemical Physics. 137: 164501. PMID 23126724 DOI: 10.1063/1.4758452  0.745
2012 Jeanvoine Y, Miró P, Martelli F, Cramer CJ, Spezia R. Electronic structure and bonding of lanthanoid(III) carbonates. Physical Chemistry Chemical Physics : Pccp. 14: 14822-31. PMID 22907073 DOI: 10.1039/C2Cp41996C  0.694
2012 D'Angelo P, Spezia R. Hydration of lanthanoids(III) and actinoids(III): an experimental/theoretical saga. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 11162-78. PMID 22893476 DOI: 10.1002/Chem.201200572  0.424
2012 Spezia R, Cimas A, Gaigeot MP, Salpin JY, Song K, Hase WL. 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 : Pccp. 14: 11724-36. PMID 22828785 DOI: 10.1039/C2Cp41379E  0.715
2012 Spezia R, Beuchat C, Vuilleumier R, D'Angelo P, Gagliardi L. Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy. The Journal of Physical Chemistry. B. 116: 6465-75. PMID 22571631 DOI: 10.1021/Jp210350B  0.403
2012 Martelli F, Abadie S, Simonin J, Vuilleumier R, Spezia R. Lanthanoids(III) and actinoids(III) in water: Diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations Pure and Applied Chemistry. 85: 237-246. DOI: 10.1351/Pac-Con-12-02-08  0.769
2011 Bovi D, Mezzetti A, Vuilleumier R, Gaigeot MP, Chazallon B, Spezia R, Guidoni L. Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin. Physical Chemistry Chemical Physics : Pccp. 13: 20954-64. PMID 21946923 DOI: 10.1039/C1Cp21985E  0.344
2011 Duvail M, Martelli F, Vitorge P, Spezia R. Polarizable interaction potential for molecular dynamics simulations of actinoids(III) in liquid water. The Journal of Chemical Physics. 135: 044503. PMID 21806134 DOI: 10.1063/1.3613699  0.762
2011 D'Angelo P, Zitolo A, Migliorati V, Chillemi G, Duvail M, Vitorge P, Abadie S, Spezia R. Revised ionic radii of lanthanoid(III) ions in aqueous solution. Inorganic Chemistry. 50: 4572-9. PMID 21495628 DOI: 10.1021/Ic200260R  0.78
2011 Spezia R, Siboulet B, Abadie S, Vuilleumier R, Vitorge P. Stability and instability of the isoelectronic UO2(2+) and PaO2+ actinyl oxo-cations in aqueous solution from density functional theory based molecular dynamics. The Journal of Physical Chemistry. B. 115: 3560-70. PMID 21410178 DOI: 10.1021/Jp111726B  0.766
2011 Malhado JP, Spezia R, Hynes JT. Dynamical friction effects on the photoisomerization of a model protonated Schiff base in solution. The Journal of Physical Chemistry. A. 115: 3720-35. PMID 20932049 DOI: 10.1021/Jp106096M  0.541
2011 Jeanvoine Y, Gaigeot MP, Hase WL, Song K, Spezia R. Collision induced dissociation of protonated urea with N 2: Effects of rotational energy on reactivity and energy transfer via chemical dynamics simulations International Journal of Mass Spectrometry. 308: 289-298. DOI: 10.1016/J.Ijms.2011.07.029  0.704
2010 Beuchat C, Hagberg D, Spezia R, Gagliardi L. Hydration of lanthanide chloride salts: a quantum chemical and classical molecular dynamics simulation study. The Journal of Physical Chemistry. B. 114: 15590-7. PMID 21053931 DOI: 10.1021/Jp105590H  0.388
2010 Ayala R, Spezia R, Vuilleumier R, Martínez JM, Pappalardo RR, Sánchez Marcos E. An ab initio molecular dynamics study on the hydrolysis of the Po(IV) aquaion in water. The Journal of Physical Chemistry. B. 114: 12866-74. PMID 20695470 DOI: 10.1021/Jp1010956  0.463
2010 Terrier C, Vitorge P, Gaigeot MP, Spezia R, Vuilleumier R. Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La(3+). The Journal of Chemical Physics. 133: 044509. PMID 20687665 DOI: 10.1063/1.3460813  0.425
2010 Jeanvoine Y, Spezia R. Cu2+ binding chalcogen–chalcogen bridges: A problematic case for DFT Journal of Molecular Structure: Theochem. 954: 7-15. DOI: 10.1016/J.Theochem.2010.05.001  0.318
2010 Duvail M, Vitorge P, Spezia R. Temperature influence on lanthanoids (III) hydration from molecular dynamics simulations Chemical Physics Letters. 498: 90-96. DOI: 10.1016/J.Cplett.2010.08.048  0.442
2009 Spezia R, Salpin JY, Gaigeot MP, Hase WL, Song K. Protonated urea collision-induced dissociation. Comparison of experiments and chemical dynamics simulations. The Journal of Physical Chemistry. A. 113: 13853-62. PMID 19886650 DOI: 10.1021/Jp906482V  0.726
2009 Duvail M, Vitorge P, Spezia R. Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series. The Journal of Chemical Physics. 130: 104501. PMID 19292535 DOI: 10.1063/1.3081143  0.416
2009 Duvail M, D'Angelo P, Gaigeot M, Vitorge P, Spezia R. What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water Radiochimica Acta. 97. DOI: 10.1524/Ract.2009.1616  0.429
2008 Spezia R, Bresson C, Den Auwer C, Gaigeot MP. Solvation of Co(III)-cysteinato complexes in water: a DFT-based molecular dynamics study. The Journal of Physical Chemistry. B. 112: 6490-9. PMID 18442288 DOI: 10.1021/Jp075774H  0.466
2008 Duvail M, Spezia R, Vitorge P. A dynamic model to explain hydration behaviour along the lanthanide series. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 693-6. PMID 18338343 DOI: 10.1002/Cphc.200700803  0.419
2007 Duvail M, Souaille M, Spezia R, Cartailler T, Vitorge P. Pair interaction potentials with explicit polarization for molecular dynamics simulations of La(3+) in bulk water. The Journal of Chemical Physics. 127: 034503. PMID 17655444 DOI: 10.1063/1.2751503  0.378
2007 Buchmann W, Spezia R, Tournois G, Cartailler T, Tortajada J. Structures and fragmentations of cobalt(II)-cysteine complexes in the gas phase. Journal of Mass Spectrometry : Jms. 42: 517-26. PMID 17323419 DOI: 10.1002/Jms.1183  0.403
2007 Bresson C, Spezia R, Esnouf S, Solari PL, Coantic S, Den Auwer C. A combined spectroscopic and theoretical approach to investigate structural properties of Co(ii)/Co(iii) tris-cysteinato complexes in aqueous medium New Journal of Chemistry. 31: 1789. DOI: 10.1039/B707055A  0.381
2007 Duvail M, Spezia R, Cartailler T, Vitorge P. Temperature dependence of hydrated La3+ properties in liquid water, a molecular dynamics simulations study Chemical Physics Letters. 448: 41-45. DOI: 10.1016/J.Cplett.2007.09.059  0.402
2006 Spezia R, Duvail M, Vitorge P, Cartailler T, Tortajada J, Chillemi G, D'Angelo P, Gaigeot MP. A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co(2+). The Journal of Physical Chemistry. A. 110: 13081-8. PMID 17134169 DOI: 10.1021/Jp064688Z  0.49
2006 Bresson C, Lamouroux C, Sandre C, Tabarant M, Gault N, Poncy JL, Lefaix JL, Den Auwer C, Spezia R, Gaigeot MP, Ansoborlo E, Mounicou S, Fraysse A, Deves G, Bacquart T, et al. An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line. Biochimie. 88: 1619-29. PMID 17007991 DOI: 10.1016/J.Biochi.2006.09.003  0.3
2006 Spezia R, Tournois G, Cartailler T, Tortajada J, Jeanvoine Y. Co2+ binding cysteine and selenocysteine: a DFT study. The Journal of Physical Chemistry. A. 110: 9727-35. PMID 16884205 DOI: 10.1021/Jp0614998  0.324
2006 Spezia R, Tournois G, Tortajada J, Cartailler T, Gaigeot MP. Toward a DFT-based molecular dynamics description of Co(II) binding in sulfur-rich peptides. Physical Chemistry Chemical Physics : Pccp. 8: 2040-50. PMID 16633692 DOI: 10.1039/B517688C  0.425
2006 Spezia R, Burghardt I, Hynes JT. Conical intersections in solution: Non-equilibrium versus equilibrium solvation Molecular Physics. 104: 903-914. DOI: 10.1080/00268970500417895  0.583
2006 Burghardt I, Spezia R, Hynes JT. Solvation and photochemical funnels: Environmental effects on conical intersection structure and dynamics Femtochemistry Vii. 143-153. DOI: 10.1016/B978-044452821-6/50025-3  0.489
2005 Boutin A, Spezia R, Coudert FX, Mostafavi M. 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. 409: 219-223. DOI: 10.1016/J.Cplett.2005.05.012  0.724
2004 Spezia R, Nicolas C, Archirel P, Boutin A. Molecular dynamics simulations of the Ag+ or Na+ cation with an excess electron in bulk water. The Journal of Chemical Physics. 120: 5261-8. PMID 15267397 DOI: 10.1063/1.1648631  0.777
2004 Aschi M, Zazza C, Spezia R, Bossa C, Di Nola A, Paci M, Amadei A. Conformational fluctuations and electronic properties in myoglobin. Journal of Computational Chemistry. 25: 974-84. PMID 15027109 DOI: 10.1002/Jcc.20029  0.39
2004 Spezia R, Coudert F, Boutin A. Theoretical Study of Neutral Dipolar Atom in Water: Structure, Spectroscopy and Formation of an Excitonic State Modern Physics Letters B. 18: 1327-1345. DOI: 10.1142/S0217984904007827  0.651
2004 Spezia R, Nicolas C, Coudert FX, Archirel P, Vuilleumier R, Boutin A. Reactivity of an excess electron with monovalent cations in bulk water by mixed quantum classical molecular dynamics simulations Molecular Simulation. 30: 749-754. DOI: 10.1080/0892702042000270142  0.819
2004 Spezia R, Zazza C, Palma A, Amadei A, Aschi M. A DFT Study of the Low-Lying Singlet Excited States of the All-Trans Peridinin in vacuo The Journal of Physical Chemistry A. 108: 6763-6770. DOI: 10.1021/Jp0496349  0.382
2003 Spezia R, Nicolas C, Boutin A, Vuilleumier R. Molecular dynamics simulations of a silver atom in water: evidence for a dipolar excitonic state. Physical Review Letters. 91: 208304. PMID 14683408 DOI: 10.1103/Physrevlett.91.208304  0.768
2003 Spezia R, Aschi M, Nola AD, Valentin MD, Carbonera D, Amadei A. The effect of protein conformational flexibility on the electronic properties of a chromophore. Biophysical Journal. 84: 2805-13. PMID 12719215 DOI: 10.1016/S0006-3495(03)70010-1  0.796
2002 Amadei A, Aschi M, Spezia R, Di Nola A. A first principles polarizable water model for molecular simulations: application to a water dimer Journal of Molecular Liquids. 101: 181-198. DOI: 10.1016/S0167-7322(02)00092-2  0.374
2002 Spezia R, Aschi M, Di Nola A, Amadei A. Extension of the perturbed matrix method: application to a water molecule Chemical Physics Letters. 365: 450-456. DOI: 10.1016/S0009-2614(02)01449-5  0.328
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