Barone V - Search Results

1

Intersystem crossing in the entrance channel of the reaction of O(³P) with pyridine.

Recio P, Alessandrini S, Vanuzzo G, Pannacci G, Baggioli A, Marchione D, Caracciolo A, Murray VJ, Casavecchia P, Balucani N, Cavallotti C, Puzzarini C, Barone V. Recio P, et al. Among authors: barone v. Nat Chem. 2022 Dec;14(12):1405-1412. doi: 10.1038/s41557-022-01047-3. Epub 2022 Sep 29. Nat Chem. 2022. PMID: 36175514

2

Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F(2)CN and F(2)BO case.

Puzzarini C, Barone V. Puzzarini C, et al. Among authors: barone v. Phys Chem Chem Phys. 2008 Dec 14;10(46):6991-7. doi: 10.1039/b813145g. Epub 2008 Oct 14. Phys Chem Chem Phys. 2008. PMID: 19030595

3

Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F(2)NO.

Puzzarini C, Barone V. Puzzarini C, et al. Among authors: barone v. J Chem Phys. 2008 Aug 28;129(8):084306. doi: 10.1063/1.2969820. J Chem Phys. 2008. PMID: 19044822

4

On the stability of X2NO radicals (X = F, Cl, Br, I).

Puzzarini C, Barone V. Puzzarini C, et al. Among authors: barone v. Phys Chem Chem Phys. 2009 Dec 28;11(48):11463-70. doi: 10.1039/b917446j. Epub 2009 Oct 21. Phys Chem Chem Phys. 2009. PMID: 20024417

5

Toward spectroscopic accuracy for open-shell systems: molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases.

Puzzarini C, Barone V. Puzzarini C, et al. Among authors: barone v. J Chem Phys. 2010 Nov 14;133(18):184301. doi: 10.1063/1.3503763. J Chem Phys. 2010. PMID: 21073217

6

The proton affinity and gas-phase basicity of sulfur dioxide.

de Petris G, Cartoni A, Rosi M, Barone V, Puzzarini C, Troiani A. de Petris G, et al. Among authors: barone v. Chemphyschem. 2011 Jan 17;12(1):112-5. doi: 10.1002/cphc.201000920. Epub 2010 Dec 13. Chemphyschem. 2011. PMID: 21226188 No abstract available.

7

Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil.

Puzzarini C, Barone V. Puzzarini C, et al. Among authors: barone v. Phys Chem Chem Phys. 2011 Apr 21;13(15):7189-97. doi: 10.1039/c0cp02636k. Epub 2011 Mar 16. Phys Chem Chem Phys. 2011. PMID: 21409277

8

Glycine conformers: a never-ending story?

Barone V, Biczysko M, Bloino J, Puzzarini C. Barone V, et al. Phys Chem Chem Phys. 2013 Feb 7;15(5):1358-63. doi: 10.1039/c2cp43884d. Phys Chem Chem Phys. 2013. PMID: 23247893

9

Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine.

Barone V, Biczysko M, Bloino J, Puzzarini C. Barone V, et al. Phys Chem Chem Phys. 2013 Jul 7;15(25):10094-111. doi: 10.1039/c3cp50439e. Epub 2013 Apr 19. Phys Chem Chem Phys. 2013. PMID: 23599122 Free PMC article.

10

Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical.

Barone V, Biczysko M, Bloino J, Egidi F, Puzzarini C. Barone V, et al. J Chem Phys. 2013 Jun 21;138(23):234303. doi: 10.1063/1.4810863. J Chem Phys. 2013. PMID: 23802956 Free PMC article.

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