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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: smogunov a. 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
Advanced capabilities for materials modelling with Quantum ESPRESSO.
Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio RA Jr, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko HY, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen HV, Otero-de-la-Roza A, Paulatto L, Poncé S, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S. Giannozzi P, et al. Among authors: smogunov a. J Phys Condens Matter. 2017 Nov 22;29(46):465901. doi: 10.1088/1361-648X/aa8f79. Epub 2017 Oct 24. J Phys Condens Matter. 2017. PMID: 29064822 Free article.
Electronic and magnetic structure of the Cr(001) surface.
Habibi P, Barreteau C, Smogunov A. Habibi P, et al. Among authors: smogunov a. J Phys Condens Matter. 2013 Apr 10;25(14):146002. doi: 10.1088/0953-8984/25/14/146002. Epub 2013 Mar 12. J Phys Condens Matter. 2013. PMID: 23478357 Free article.
Metallic, magnetic and molecular nanocontacts.
Requist R, Baruselli PP, Smogunov A, Fabrizio M, Modesti S, Tosatti E. Requist R, et al. Among authors: smogunov a. Nat Nanotechnol. 2016 Jun 7;11(6):499-508. doi: 10.1038/nnano.2016.55. Nat Nanotechnol. 2016. PMID: 27272139 Free article. Review.
Kondo effect of magnetic impurities in nanotubes.
Baruselli PP, Smogunov A, Fabrizio M, Tosatti E. Baruselli PP, et al. Among authors: smogunov a. Phys Rev Lett. 2012 May 18;108(20):206807. doi: 10.1103/PhysRevLett.108.206807. Epub 2012 May 15. Phys Rev Lett. 2012. PMID: 23003169
Kondo conductance across the smallest spin 1/2 radical molecule.
Requist R, Modesti S, Baruselli PP, Smogunov A, Fabrizio M, Tosatti E. Requist R, et al. Among authors: smogunov a. Proc Natl Acad Sci U S A. 2014 Jan 7;111(1):69-74. doi: 10.1073/pnas.1322239111. Epub 2013 Dec 23. Proc Natl Acad Sci U S A. 2014. PMID: 24367113 Free PMC article.
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