Umari P - Search Results

1

Energy-level alignment in organic dye-sensitized TiO2 from GW calculations.

Umari P, Giacomazzi L, De Angelis F, Pastore M, Baroni S. Umari P, et al. J Chem Phys. 2013 Jul 7;139(1):014709. doi: 10.1063/1.4809994. J Chem Phys. 2013. PMID: 23822322

2

Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra.

Giacomazzi L, Umari P, Pasquarello A. Giacomazzi L, et al. Among authors: umari p. Phys Rev Lett. 2005 Aug 12;95(7):075505. doi: 10.1103/PhysRevLett.95.075505. Epub 2005 Aug 12. Phys Rev Lett. 2005. PMID: 16196794

3

Harnessing molecular excited states with Lanczos chains.

Baroni S, Gebauer R, Bariş Malcioğlu O, Saad Y, Umari P, Xian J. Baroni S, et al. Among authors: umari p. J Phys Condens Matter. 2010 Feb 24;22(7):074204. doi: 10.1088/0953-8984/22/7/074204. Epub 2010 Feb 3. J Phys Condens Matter. 2010. PMID: 21386382

4

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: umari p. 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

5

Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules.

Umari P, Fabris S. Umari P, et al. J Chem Phys. 2012 May 7;136(17):174310. doi: 10.1063/1.4705360. J Chem Phys. 2012. PMID: 22583233

6

Communication: electronic band gaps of semiconducting zig-zag carbon nanotubes from many-body perturbation theory calculations.

Umari P, Petrenko O, Taioli S, De Souza MM. Umari P, et al. J Chem Phys. 2012 May 14;136(18):181101. doi: 10.1063/1.4716178. J Chem Phys. 2012. PMID: 22583270

7

Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 perovskites for solar cell applications.

Umari P, Mosconi E, De Angelis F. Umari P, et al. Sci Rep. 2014 Mar 26;4:4467. doi: 10.1038/srep04467. Sci Rep. 2014. PMID: 24667758 Free PMC article.

8

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: umari p. J Chem Phys. 2014 Mar 28;140(12):124101. doi: 10.1063/1.4868439. J Chem Phys. 2014. PMID: 24697418

9

Cation-induced band-gap tuning in organohalide perovskites: interplay of spin-orbit coupling and octahedra tilting.

Amat A, Mosconi E, Ronca E, Quarti C, Umari P, Nazeeruddin MK, Grätzel M, De Angelis F. Amat A, et al. Among authors: umari p. Nano Lett. 2014 Jun 11;14(6):3608-16. doi: 10.1021/nl5012992. Epub 2014 May 8. Nano Lett. 2014. PMID: 24797342

10

Solid state effects on the electronic structure of H2OEP.

Marsili M, Umari P, Di Santo G, Caputo M, Panighel M, Goldoni A, Kumar M, Pedio M. Marsili M, et al. Among authors: umari p. Phys Chem Chem Phys. 2014 Dec 28;16(48):27104-11. doi: 10.1039/c4cp03450c. Phys Chem Chem Phys. 2014. PMID: 25388091

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