Brancato G - Search Results

1

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

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

2

A mean field approach for molecular simulations of fluid systems.

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

3

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. J Chem Phys. 2006 Oct 28;125(16):164515. doi: 10.1063/1.2359723. J Chem Phys. 2006. PMID: 17092113

4

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

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

5

Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: the Zn(II) ion in aqueous solution as a case study.

Rega N, Brancato G, Petrone A, Caruso P, Barone V. Rega N, et al. Among authors: brancato g. J Chem Phys. 2011 Feb 21;134(7):074504. doi: 10.1063/1.3549827. J Chem Phys. 2011. PMID: 21341856

6

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: brancato g. Chemphyschem. 2006 Jan 16;7(1):148-56. doi: 10.1002/cphc.200500357. Chemphyschem. 2006. PMID: 16331721

7

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. 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

8

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. 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

9

An improved AMBER force field for α,α-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems.

Grubišić S, Brancato G, Barone V. Grubišić S, et al. Among authors: brancato g. Phys Chem Chem Phys. 2013 Oct 28;15(40):17395-407. doi: 10.1039/c3cp52721b. Phys Chem Chem Phys. 2013. PMID: 24022462

10

Chain length, temperature and solvent effects on the structural properties of α-aminoisobutyric acid homooligopeptides.

Grubišić S, Chandramouli B, Barone V, Brancato G. Grubišić S, et al. Among authors: brancato g. Phys Chem Chem Phys. 2016 Jul 27;18(30):20389-98. doi: 10.1039/c6cp01120a. Phys Chem Chem Phys. 2016. PMID: 27402118

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