Items where Author is "Flores-Livas, Jose A."

2019

Grauzinyte, Migle and Botti, Silvana and Marques, Miguel A. L. and Goedecker, Stefan and Flores-Livas, Jose A.. (2019) Computational acceleration of prospective dopant discovery in cuprous iodide. Physical Chemistry Chemical Physics, 21 (35). pp. 18839-18849.

Grauszinyte, Migle and Tomerini, Daniele and Goedecker, Stefan and Flores-Livas, Jose A.. (2019) Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor. Journal of Physical Chemistry C, 123 (24). pp. 14909-14913.

2018

Ratcliff, Laura E. and Degomme, A. and Flores-Livas, Jose A. and Goedecker, Stefan and Genovese, Luigi. (2018) Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers. JOURNAL OF PHYSICS-CONDENSED MATTER, 30 (9). 095901.

Flores-Livas, Jose A. and Tomerini, Daniele and Amsler, Maximilian and Boziki, Ariadni and Rothlisberger, Ursula and Goedecker, Stefan. (2018) Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression. Physical Review Materials, 2 (8). 085201.

Rucavado, Esteban and Grauzinyte, Migle and Flores-Livas, Jose A. and Jeangros, Quentin and Landucci, Federica and Lee, Yeonbae and Koida, Takashi and Goedecker, Stefan and Hessler-Wyser, Aicha and Ballif, Christophe and Morales-Masis, Monica. (2018) New Route for ``Cold-Passivation`` of Defects in Tin-Based Oxides. JOURNAL OF PHYSICAL CHEMISTRY C, 122 (31). pp. 17612-17620.

De, Deb Sankar and Flores-Livas, Jose A. and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2018) Stable structures of exohedrally decorated C60-fullerenes. Carbon, 129. pp. 847-853.

Flores-Livas, Jose A. and Grauzinyte, Migle and Boeri, Lilia and Profeta, Gianni and Sanna, Antonio. (2018) Superconductivity in doped polyethylene at high pressure. The European physical journal B, Condensed matter, 91 (8). p. 176.

Grauzinyte, Migle and Goedecker, Stefan and Flores-Livas, Jose A.. (2018) Towards bipolar tin monoxide: Revealing unexplored dopants. Physical Review Materials, 2 (10). p. 104604.

2017

Grauzinyte, Migle and Goedecker, Stefan and Flores-Livas, Jose A.. (2017) Computational Screening of Useful Hole Electron Dopants in SnO2. Chemistry of Materials, 29 (23). pp. 10095-10103.

Flores-Livas, Jose A. and Sanna, Antonio and Grauzinyte, Migle and Davydov, Arkadiy and Goedecker, Stefan and Marques, Miguel A. L.. (2017) Emergence of superconductivity in doped H2O ice at high pressure. Scientific Reports, 7. p. 6825.

Flores-Livas, Jose A. and Sanna, Antonio and Drozdov, Alexander P. and Boeri, Lilia and Profeta, Gianni and Eremets, Mikhail and Goedecker, Stefan. (2017) Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure. Physical Review Materials, 1 (2). 024802.

Jensen, Stig Rune and Saha, Santanu and Flores-Livas, Jose A. and Huhn, William and Blum, Volker and Goedecker, Stefan and Frediani, Luca. (2017) The Elephant in the Room of Density Functional Theory Calculations. Journal of Physical Chemistry Letters, 8 (7). pp. 1449-1457.

2016

Lejaeghere, Kurt and Bihlmayer, Gustav and Bjoerkman, Torbjoern and Blaha, Peter and Bluegel, Stefan and Blum, Volker and Caliste, Damien and Castelli, Ivano E. and Clark, Stewart J. and Dal Corso, Andrea and de Gironcoli, Stefano and Deutsch, Thierry and Dewhurst, John Kay and Di Marco, Igor and Draxl, Claudia and Dulak, Marcin and Eriksson, Olle and Flores-Livas, Jose A. and Garrity, Kevin F. and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Goedecker, Stefan and Gonze, Xavier and Granaes, Oscar and Gross, E. K. U. and Gulans, Andris and Gygi, Francois and Hamann, D. R. and Hasnip, Phil J. and Holzwarth, N. A. W. and Iusan, Diana and Jochym, Dominik B. and Jollet, Francois and Jones, Daniel and Kresse, Georg and Koepernik, Klaus and Kuecuekbenli, Emine and Kvashnin, Yaroslav O. and Locht, Inka L. M. and Lubeck, Sven and Marsman, Martijn and Marzari, Nicola and Nitzsche, Ulrike and Nordstrom, Lars and Ozaki, Taisuke and Paulatto, Lorenzo and Pickard, Chris J. and Poelmans, Ward and Probert, Matt I. J. and Refson, Keith and Richter, Manuel and Rignanese, Gian-Marco and Saha, Santanu and Scheffler, Matthias and Schlipf, Martin and Schwarz, Karlheinz and Sharma, Sangeeta and Tavazza, Francesca and Thunstroem, Patrik and Tkatchenko, Alexandre and Torrent, Marc and Vanderbilt, David and van Setten, Michiel J. and Van Speybroeck, Veronique and Wills, John M. and Yates, Jonathan R. and Zhang, Guo-Xu and Cottenier, Stefaan. (2016) Reproducibility in density functional theory calculations of solids. Science, 351 (6280). pp. 1415-U81.

Flores-Livas, Jose A. and Amsler, Maximilian and Heil, Christoph and Sanna, Antonio and Boeri, Lilia and Profeta, Gianni and Wolverton, Chris and Goedecker, Stefan and Gross, E. K. U.. (2016) Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure. Physical Review B, 93 (2). 020508.

2013

Botti, Silvana and Amsler, Maximilian and Flores-Livas, Jose A. and Ceria, Paul and Goedecker, Stefan and Marques, Miguel A. L.. (2013) Carbon structures and defect planes in diamond at high pressure. Physical review B: Condensed matter and materials physics, 88 (1). 014102.

Amsler, Maximilian and Flores-Livas, Jose A. and Marques, Miguel A. L. and Botti, Silvana and Goedecker, Stefan. (2013) Prediction of a novel monoclinic carbon allotrope. The European physical journal. B, Condensed matter, 86 (9). p. 383.

2012

Amsler, Maximilian and Flores-Livas, Jose A. and Lehtovaara, Lauri and Balima, Felix and Ghasemi, S. Alireza and Machon, Denis and Pailhes, Stephane and Willand, Alexander and Caliste, Damien and Botti, Silvana and San Miguel, Alfonso and Goedecker, Stefan and Marques, Miguel A. L.. (2012) Crystal Structure of Cold Compressed Graphite. Physical Review Letters, 108 (6). 065501.

Flores-Livas, Jose A. and Amsler, Maximilian and Lenosky, Thomas J. and Lehtovaara, Lauri and Botti, Silvana and Marques, Miguel A. L. and Goedecker, Stefan. (2012) High-Pressure Structures of Disilane and Their Superconducting Properties. Physical Review Letters, 108 (11). p. 117004.

Botti, Silvana and Flores-Livas, Jose A. and Amsler, Maximilian and Goedecker, Stefan and Marques, Miguel A. L.. (2012) Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications. Physical Review B, 86 (12). p. 121204.

Flores-Livas, Jose A. and Lehtovaara, Lauri and Amsler, Maximilian and Goedecker, Stefan and Pailhes, Stephane and Botti, Silvana and San Miguel, Alfonso and Marques, Miguel A. L.. (2012) Raman activity of sp(3) carbon allotropes under pressure: A density functional theory study. Physical review B: Condensed matter and materials physics, 85 (15). p. 155428.