Barone V - Search Results

1

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.

Cossi M, Rega N, Scalmani G, Barone V. Cossi M, et al. Among authors: barone v. J Comput Chem. 2003 Apr 30;24(6):669-81. doi: 10.1002/jcc.10189. J Comput Chem. 2003. PMID: 12666158

2

Interplay of intrinsic and environmental effects on the magnetic properties of free radicals issuing from H-atom addition to cytosine.

Adamo C, Heitzmann M, Meilleur F, Rega N, Scalmani G, Grand A, Cadet J, Barone V. Adamo C, et al. Among authors: barone v. J Am Chem Soc. 2001 Jul 25;123(29):7113-7. doi: 10.1021/ja004284z. J Am Chem Soc. 2001. PMID: 11459491

3

Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution.

Benzi C, Improta R, Scalmani G, Barone V. Benzi C, et al. Among authors: barone v. J Comput Chem. 2002 Feb;23(3):341-50. doi: 10.1002/jcc.10015. J Comput Chem. 2002. PMID: 11908497

4

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model.

Langella E, Rega N, Improta R, Crescenzi O, Barone V. Langella E, et al. Among authors: barone v. J Comput Chem. 2002 Apr 30;23(6):650-61. doi: 10.1002/jcc.10065. J Comput Chem. 2002. PMID: 11939597

5

Assessing the reliability of density functional methods in the conformational study of polypeptides: the treatment of intraresidue nonbonding interactions.

Improta R, Barone V. Improta R, et al. Among authors: barone v. J Comput Chem. 2004 Aug;25(11):1333-41. doi: 10.1002/jcc.20062. J Comput Chem. 2004. PMID: 15185326

6

Vibrational computations beyond the harmonic approximation: performances of the B3LYP density functional for semirigid molecules.

Carbonniere P, Lucca T, Pouchan C, Rega N, Barone V. Carbonniere P, et al. Among authors: barone v. J Comput Chem. 2005 Mar;26(4):384-8. doi: 10.1002/jcc.20170. J Comput Chem. 2005. PMID: 15651031

7

A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface.

Festa G, Cossi M, Barone V, Cantele G, Ninno D, Iadonisi G. Festa G, et al. Among authors: barone v. J Chem Phys. 2005 May 8;122(18):184714. doi: 10.1063/1.1896351. J Chem Phys. 2005. PMID: 15918754

8

Building cavities in a fluid of spherical or rod-like particles: a contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model.

Benzi C, Cossi M, Improta R, Barone V. Benzi C, et al. Among authors: barone v. J Comput Chem. 2005 Aug;26(11):1096-105. doi: 10.1002/jcc.20248. J Comput Chem. 2005. PMID: 15929089

9

A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants.

Barone V, De Rienzo F, Langella E, Menziani MC, Rega N, Sola M. Barone V, et al. Proteins. 2006 Jan 1;62(1):262-9. doi: 10.1002/prot.20772. Proteins. 2006. PMID: 16287118

10

Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals.

Benzi C, Cossi M, Barone V. Benzi C, et al. Among authors: barone v. J Chem Phys. 2005 Nov 15;123(19):194909. doi: 10.1063/1.2102870. J Chem Phys. 2005. PMID: 16321115

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