Barone V - Search Results

1

Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor.

Del Frate G, Macchiagodena M, Akhunzada MJ, D'Autilia F, Catte A, Bhattacharjee N, Barone V, Cardarelli F, Brancato G. Del Frate G, et al. Among authors: barone v. J Phys Chem B. 2022 Jan 20;126(2):480-491. doi: 10.1021/acs.jpcb.1c08324. Epub 2022 Jan 10. J Phys Chem B. 2022. PMID: 35001625 Free PMC article.

2

A mean field approach for molecular simulations of fluid systems.

Brancato G, Di Nola A, Barone V, Amadei A. Brancato G, et al. Among authors: barone v. J Chem Phys. 2005 Apr 15;122(15):154109. doi: 10.1063/1.1877172. J Chem Phys. 2005. PMID: 15945627

3

Spectroscopic properties in the liquid phase: combining high-level ab initio calculations and classical molecular dynamics.

Pavone M, Brancato G, Morelli G, Barone V. Pavone M, et al. Among authors: barone v. Chemphyschem. 2006 Jan 16;7(1):148-56. doi: 10.1002/cphc.200500357. Chemphyschem. 2006. PMID: 16331721

4

Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells.

Brancato G, Rega N, Barone V. Brancato G, et al. Among authors: barone v. J Chem Phys. 2006 Jun 7;124(21):214505. doi: 10.1063/1.2202356. J Chem Phys. 2006. PMID: 16774421

5

A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties.

Brancato G, Rega N, Barone V. Brancato G, et al. Among authors: barone v. J Chem Phys. 2006 Oct 28;125(16):164515. doi: 10.1063/1.2359723. J Chem Phys. 2006. PMID: 17092113

6

Unraveling the role of stereo-electronic, dynamical, and environmental effects in tuning the structure and magnetic properties of glycine radical in aqueous solution at different pH values.

Brancato G, Rega N, Barone V. Brancato G, et al. Among authors: barone v. J Am Chem Soc. 2007 Dec 12;129(49):15380-90. doi: 10.1021/ja074910t. Epub 2007 Nov 16. J Am Chem Soc. 2007. PMID: 18004849

7

Accurate density functional calculations of near-edge x-ray and optical absorption spectra of liquid water using nonperiodic boundary conditions: the role of self-interaction and long-range effects.

Brancato G, Rega N, Barone V. Brancato G, et al. Among authors: barone v. Phys Rev Lett. 2008 Mar 14;100(10):107401. doi: 10.1103/PhysRevLett.100.107401. Epub 2008 Mar 11. Phys Rev Lett. 2008. PMID: 18352228

8

A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations.

Brancato G, Rega N, Barone V. Brancato G, et al. Among authors: barone v. J Chem Phys. 2008 Apr 14;128(14):144501. doi: 10.1063/1.2897759. J Chem Phys. 2008. PMID: 18412453

9

The gas phase anisole dimer: a combined high-resolution spectroscopy and computational study of a stacked molecular system.

Pietraperzia G, Pasquini M, Schiccheri N, Piani G, Becucci M, Castellucci E, Biczysko M, Bloino J, Barone V. Pietraperzia G, et al. Among authors: barone v. J Phys Chem A. 2009 Dec 31;113(52):14343-51. doi: 10.1021/jp903236z. J Phys Chem A. 2009. PMID: 19813719

10

Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical.

Barone V, Bloino J, Biczysko M. Barone V, et al. Phys Chem Chem Phys. 2010 Feb 7;12(5):1092-101. doi: 10.1039/b915246f. Epub 2009 Dec 4. Phys Chem Chem Phys. 2010. PMID: 20094674

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