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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: seitsonen ap. 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: seitsonen ap. 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.
Hidden polymorphs drive vitrification in B2O3.
Ferlat G, Seitsonen AP, Lazzeri M, Mauri F. Ferlat G, et al. Among authors: seitsonen ap. Nat Mater. 2012 Nov;11(11):925-9. doi: 10.1038/nmat3416. Epub 2012 Sep 2. Nat Mater. 2012. PMID: 22941329
Boroxol Rings in Liquid and Vitreous B2O3 from First Principles.
Ferlat G, Charpentier T, Seitsonen AP, Takada A, Lazzeri M, Cormier L, Calas G, Mauri F. Ferlat G, et al. Among authors: seitsonen ap. Phys Rev Lett. 2008 Aug 8;101(6):065504. doi: 10.1103/PhysRevLett.101.065504. Epub 2008 Aug 7. Phys Rev Lett. 2008. PMID: 18764473
Sulfur radical species form gold deposits on Earth.
Pokrovski GS, Kokh MA, Guillaume D, Borisova AY, Gisquet P, Hazemann JL, Lahera E, Del Net W, Proux O, Testemale D, Haigis V, Jonchière R, Seitsonen AP, Ferlat G, Vuilleumier R, Saitta AM, Boiron MC, Dubessy J. Pokrovski GS, et al. Among authors: seitsonen ap. Proc Natl Acad Sci U S A. 2015 Nov 3;112(44):13484-9. doi: 10.1073/pnas.1506378112. Epub 2015 Oct 12. Proc Natl Acad Sci U S A. 2015. PMID: 26460040 Free PMC article.
86 results