Spezia R - Search Results

1

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

Martin-Somer A, Martens J, Grzetic J, Hase WL, Oomens J, Spezia R. Martin-Somer A, et al. Among authors: spezia r. J Phys Chem A. 2018 Mar 15;122(10):2612-2625. doi: 10.1021/acs.jpca.7b11873. Epub 2018 Feb 28. J Phys Chem A. 2018. PMID: 29451797

2

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co(2+).

Spezia R, Duvail M, Vitorge P, Cartailler T, Tortajada J, Chillemi G, D'Angelo P, Gaigeot MP. Spezia R, et al. J Phys Chem A. 2006 Dec 7;110(48):13081-8. doi: 10.1021/jp064688z. J Phys Chem A. 2006. PMID: 17134169

3

Solvation of Co(III)-cysteinato complexes in water: a DFT-based molecular dynamics study.

Spezia R, Bresson C, Den Auwer C, Gaigeot MP. Spezia R, et al. J Phys Chem B. 2008 May 22;112(20):6490-9. doi: 10.1021/jp075774h. Epub 2008 Apr 29. J Phys Chem B. 2008. PMID: 18442288

4

Protonated urea collision-induced dissociation. Comparison of experiments and chemical dynamics simulations.

Spezia R, Salpin JY, Gaigeot MP, Hase WL, Song K. Spezia R, et al. J Phys Chem A. 2009 Dec 17;113(50):13853-62. doi: 10.1021/jp906482v. J Phys Chem A. 2009. PMID: 19886650 Free article.

5

An ab initio molecular dynamics study on the hydrolysis of the Po(IV) aquaion in water.

Ayala R, Spezia R, Vuilleumier R, Martínez JM, Pappalardo RR, Sánchez Marcos E. Ayala R, et al. Among authors: spezia r. J Phys Chem B. 2010 Oct 14;114(40):12866-74. doi: 10.1021/jp1010956. J Phys Chem B. 2010. PMID: 20695470

6

Stability and instability of the isoelectronic UO2(2+) and PaO2+ actinyl oxo-cations in aqueous solution from density functional theory based molecular dynamics.

Spezia R, Siboulet B, Abadie S, Vuilleumier R, Vitorge P. Spezia R, et al. J Phys Chem B. 2011 Apr 7;115(13):3560-70. doi: 10.1021/jp111726b. Epub 2011 Mar 16. J Phys Chem B. 2011. PMID: 21410178

7

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

Spezia R, Beuchat C, Vuilleumier R, D'Angelo P, Gagliardi L. Spezia R, et al. J Phys Chem B. 2012 Jun 7;116(22):6465-75. doi: 10.1021/jp210350b. Epub 2012 May 23. J Phys Chem B. 2012. PMID: 22571631

8

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

Spezia R, Cimas A, Gaigeot MP, Salpin JY, Song K, Hase WL. Spezia R, et al. Phys Chem Chem Phys. 2012 Sep 7;14(33):11724-36. doi: 10.1039/c2cp41379e. Epub 2012 Jul 24. Phys Chem Chem Phys. 2012. PMID: 22828785

9

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

Martelli F, Jeanvoine Y, Vercouter T, Beuchat C, Vuilleumier R, Spezia R. Martelli F, et al. Among authors: spezia r. Phys Chem Chem Phys. 2014 Feb 28;16(8):3693-705. doi: 10.1039/c3cp54001d. Phys Chem Chem Phys. 2014. PMID: 24418820

10

Fermi resonance as a tool for probing peridinin environment.

Kish E, Mendes Pinto MM, Bovi D, Basire M, Guidoni L, Vuilleumier R, Robert B, Spezia R, Mezzetti A. Kish E, et al. Among authors: spezia r. J Phys Chem B. 2014 Jun 5;118(22):5873-81. doi: 10.1021/jp501667t. Epub 2014 May 21. J Phys Chem B. 2014. PMID: 24754506

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