Barone V - Search Results

1

Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion.

Chillemi G, Mancini G, Sanna N, Barone V, Della Longa S, Benfatto M, Pavel NV, D'Angelo P. Chillemi G, et al. Among authors: barone v. J Am Chem Soc. 2007 May 2;129(17):5430-6. doi: 10.1021/ja066943z. Epub 2007 Apr 6. J Am Chem Soc. 2007. PMID: 17411035

2

Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutyric acid in vacuo.

Improta R, Barone V, Kudin KN, Scuseria GE. Improta R, et al. Among authors: barone v. J Am Chem Soc. 2001 Apr 11;123(14):3311-22. doi: 10.1021/ja003680e. J Am Chem Soc. 2001. PMID: 11457067

3

Hydrogen and higher shell contributions in Zn2+, Ni2+, and Co2+ aqueous solutions: an X-ray absorption fine structure and molecular dynamics study.

D'Angelo P, Barone V, Chillemi G, Sanna N, Meyer-Klaucke W, Pavel NV. D'Angelo P, et al. Among authors: barone v. J Am Chem Soc. 2002 Mar 6;124(9):1958-67. doi: 10.1021/ja015685x. J Am Chem Soc. 2002. PMID: 11866609

4

Development and validation of an integrated computational approach for the study of ionic species in solution by means of effective two-body potentials. The case of Zn2+, Ni2+, and Co2+ in aqueous solutions.

Chillemi G, D'Angelo P, Pavel NV, Sanna N, Barone V. Chillemi G, et al. Among authors: barone v. J Am Chem Soc. 2002 Mar 6;124(9):1968-76. doi: 10.1021/ja015686p. J Am Chem Soc. 2002. PMID: 11866610

5

Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)(n) polypeptides.

Improta R, Mele F, Crescenzi O, Benzi C, Barone V. Improta R, et al. Among authors: barone v. J Am Chem Soc. 2002 Jul 3;124(26):7857-65. doi: 10.1021/ja020187p. J Am Chem Soc. 2002. PMID: 12083941

6

Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: a TD-DFT quantum mechanical study.

Improta R, Barone V. Improta R, et al. Among authors: barone v. J Am Chem Soc. 2004 Nov 10;126(44):14320-1. doi: 10.1021/ja0460561. J Am Chem Soc. 2004. PMID: 15521728

7

New hints on the Ph-driven tautomeric equilibria of the topotecan anticancer drug in aqueous solutions from an integrated spectroscopic and quantum-mechanical approach.

Sanna N, Chillemi G, Grandi A, Castelli S, Desideri A, Barone V. Sanna N, et al. Among authors: barone v. J Am Chem Soc. 2005 Nov 9;127(44):15429-36. doi: 10.1021/ja052637u. J Am Chem Soc. 2005. PMID: 16262406

8

Experimental evidence for a variable first coordination shell of the cadmium(II) ion in aqueous, dimethyl sulfoxide, and N,N'-dimethylpropyleneurea solution.

D'Angelo P, Chillemi G, Barone V, Mancini G, Sanna N, Persson I. D'Angelo P, et al. Among authors: barone v. J Phys Chem B. 2005 May 12;109(18):9178-85. doi: 10.1021/jp050460k. J Phys Chem B. 2005. PMID: 16852093

9

Computational evidence for a variable first shell coordination of the cadmium(II) ion in aqueous solution.

Chillemi G, Barone V, D'Angelo P, Mancini G, Persson I, Sanna N. Chillemi G, et al. Among authors: barone v. J Phys Chem B. 2005 May 12;109(18):9186-93. doi: 10.1021/jp0504625. J Phys Chem B. 2005. PMID: 16852094

10

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

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