Baroni S - Search Results

1

Energetically driven reorganization of a modified catalytic surface under reaction conditions.

Locatelli A, Sbraccia C, Heun S, Baroni S, Kiskinova M. Locatelli A, et al. Among authors: baroni s. J Am Chem Soc. 2005 Feb 23;127(7):2351-7. doi: 10.1021/ja045285k. J Am Chem Soc. 2005. PMID: 15713115

2

Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111).

Kokalj A, Bonini N, Sbraccia C, de Gironcoli S, Baroni S. Kokalj A, et al. Among authors: baroni s. J Am Chem Soc. 2004 Dec 29;126(51):16732-3. doi: 10.1021/ja045169h. J Am Chem Soc. 2004. PMID: 15612705

3

Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst.

Kokalj A, Bonini N, de Gironcoli S, Sbraccia C, Fratesi G, Baroni S. Kokalj A, et al. Among authors: baroni s. J Am Chem Soc. 2006 Sep 27;128(38):12448-54. doi: 10.1021/ja060114w. J Am Chem Soc. 2006. PMID: 16984194

4

Defect-controlled transport properties of metallic atoms along carbon nanotube surfaces.

Barinov A, Ustünel H, Fabris S, Gregoratti L, Aballe L, Dudin P, Baroni S, Kiskinova M. Barinov A, et al. Among authors: baroni s. Phys Rev Lett. 2007 Jul 27;99(4):046803. doi: 10.1103/PhysRevLett.99.046803. Epub 2007 Jul 27. Phys Rev Lett. 2007. PMID: 17678388

5

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM. Giannozzi P, et al. Among authors: baroni s. J Phys Condens Matter. 2009 Sep 30;21(39):395502. doi: 10.1088/0953-8984/21/39/395502. Epub 2009 Sep 1. J Phys Condens Matter. 2009. PMID: 21832390

6

Metallization of the C60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations.

Wade AC, Lizzit S, Petaccia L, Goldoni A, Diop D, Ustünel H, Fabris S, Baroni S. Wade AC, et al. Among authors: baroni s. J Chem Phys. 2010 Jun 21;132(23):234710. doi: 10.1063/1.3432778. J Chem Phys. 2010. PMID: 20572737

7

Dielectric and thermal effects on the optical properties of natural dyes: a case study on solvated cyanin.

Malcıoğlu OB, Calzolari A, Gebauer R, Varsano D, Baroni S. Malcıoğlu OB, et al. Among authors: baroni s. J Am Chem Soc. 2011 Oct 5;133(39):15425-33. doi: 10.1021/ja201733v. Epub 2011 Sep 9. J Am Chem Soc. 2011. PMID: 21905678

8

Oxygen dissociation by concerted action of di-iron centers in metal-organic coordination networks at surfaces: modeling non-heme iron enzymes.

Fabris S, Stepanow S, Lin N, Gambardella P, Dmitriev A, Honolka J, Baroni S, Kern K. Fabris S, et al. Among authors: baroni s. Nano Lett. 2011 Dec 14;11(12):5414-20. doi: 10.1021/nl2031713. Epub 2011 Oct 28. Nano Lett. 2011. PMID: 22011013

9

Approximate treatment of semicore states in GW calculations with application to Au clusters.

Xian J, Baroni S, Umari P. Xian J, et al. Among authors: baroni s. J Chem Phys. 2014 Mar 28;140(12):124101. doi: 10.1063/1.4868439. J Chem Phys. 2014. PMID: 24697418

10

Pressure-induced structural instability of cesium halides from ab initio pseudopotential techniques.

Baroni S, Giannozzi P. Baroni S, et al. Phys Rev B Condens Matter. 1987 Jan 15;35(2):765-769. doi: 10.1103/physrevb.35.765. Phys Rev B Condens Matter. 1987. PMID: 9941463 No abstract available.

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