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1

The Elephant in the Room of Density Functional Theory Calculations

Jensen, Stig Rune, Saha, Santanu, Flores-Livas, José A., Huhn, William, Blum, Volker, Goedecker, Stefan, Frediani, Luca

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 3.65 MB

english, 2017

2

Crystal Structure of Cold Compressed Graphite

Flores-Livas, José, Lehtovaara, Lauri, Balima, Felix, Ghasemi, S., Machon, Denis, Pailhès, Stéphane, Willand, Alexander, Caliste, Damien, Amsler, Maximilian, Botti, Silvana

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 1.05 MB

english, 2012

3

Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications

Botti, Silvana, Flores-Livas, José A., Amsler, Maximilian, Goedecker, Stefan, Marques, Miguel A. L.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 487 KB

english, 2012

4

carbon allotropes under pressure: A density functional theory study

Flores-Livas, José A., Lehtovaara, Lauri, Amsler, Maximilian, Goedecker, Stefan, Pailhès, Stéphane, Botti, Silvana, San Miguel, Alfonso, Marques, Miguel A. L.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 506 KB

english, 2012

5

Prediction of a novel monoclinic carbon allotrope

Maximilian Amsler,José A. Flores-Livas…

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2013

Language:

english

File:

PDF, 213 KB

english, 2013

6

Computational acceleration of prospective dopant discovery in cuprous iodide

Graužinytė, Miglė, Botti, Silvana, Marques, Miguel A. L., Goedecker, Stefan, Flores-Livas, José A.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.49 MB

english, 2019

7

A Prediction for “Hot” Superconductivity

Flores-Livas, José A., Arita, Ryotaro

Journal:

Physics (American Physical Society)

Year:

2019

Language:

english

File:

PDF, 251 KB

english, 2019

8

Novel Structural Motifs in Low Energy Phases of LiAlH_{4}

Amsler, Maximilian, Flores-Livas, José A., Huan, Tran Doan, Botti, Silvana, Marques, Miguel A. L., Goedecker, Stefan

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 552 KB

english, 2012

9

Carbon structures and defect planes in diamond at high pressure

Botti, Silvana, Amsler, Maximilian, Flores-Livas, José A., Ceria, Paul, Goedecker, Stefan, Marques, Miguel A. L.

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 737 KB

english, 2013

10

High-Pressure Structures of Disilane and Their Superconducting Properties

Flores-Livas, José A., Amsler, Maximilian, Lenosky, Thomas J., Lehtovaara, Lauri, Botti, Silvana, Marques, Miguel A. L., Goedecker, Stefan

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 1.66 MB

english, 2012

11

Doping in Expanded Phases of ZnO: An Ab Initio Study

Hapiuk, D., Marques, Miguel A. L., Melinon, P., Flores-Livas, José A., Botti, Silvana, Masenelli, B.

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 989 KB

english, 2012

12

by Structural Tuning

Flores-Livas, José A., Debord, Régis, Botti, Silvana, San Miguel, Alfonso, Marques, Miguel A. L., Pailhès, Stéphane

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 599 KB

english, 2011

13

Superconductivity in layered binary silicides: A density functional theory study

Flores-Livas, José A., Debord, Régis, Botti, Silvana, San Miguel, Alfonso, Pailhès, Stéphane, Marques, Miguel A. L.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 2.06 MB

english, 2011

14

Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”

Amsler, Maximilian, Flores-Livas, José A., Botti, Silvana, Marques, Miguel A. L., Goedecker, Stefan

Journal:

Physical Review Letters

Year:

2014

Language:

english

File:

PDF, 85 KB

english, 2014

15

Superconductivity in intercalated group-IV honeycomb structures

Flores-Livas, José A., Sanna, Antonio

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 1.74 MB

english, 2015

16

New phases in the Ba-Si phase diagram under high pressure by ab initio structural search

SHI, Jingming, Cui, Wenwen, Flores-Livas, José A., San-Miguel, Alfonso, Botti, Silvana, Marques, Miguel A. L.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 3.25 MB

english, 2016

17

High temperature superconductivity in sulfur and selenium hydrides at high pressure

Flores-Livas, José A., Sanna, Antonio, Gross, E. K.U.

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2016

Language:

english

File:

PDF, 1.18 MB

english, 2016

18

Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure

Flores-Livas, José A., Amsler, Maximilian, Heil, Christoph, Sanna, Antonio, Boeri, Lilia, Profeta, Gianni, Wolverton, Chris, Goedecker, Stefan, Gross, E. K. U.

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 849 KB

english, 2016

19

Accelerated materials design approaches based on structural classification: application to low enthalpy high pressure phases of SH3 and SeH3

Flores-Livas, José A., Sanna, Antonio, Goedecker, Stefan

Journal:

Novel Superconducting Materials

Year:

2017

Language:

english

File:

PDF, 2.01 MB

english, 2017

20

L1 0 Stacked Binaries as Candidates for Hard-Magnets: FePt, MnAl and MnGa

Matsushita, Yu-ichiro, Madjarova, Galia, Flores-Livas, José A., Dewhurst, J. K., Felser, C., Sharma, S., Gross, E. K. U.

Journal:

Annalen der Physik

Year:

2017

Language:

english

File:

PDF, 719 KB

english, 2017

21

Emergence of superconductivity in doped H2O ice at high pressure

Flores-Livas, José A., Sanna, Antonio, Graužinytė, Miglė, Davydov, Arkadiy, Goedecker, Stefan, Marques, Miguel A. L.

Journal:

Scientific Reports

Year:

2017

Language:

english

File:

PDF, 3.21 MB

english, 2017

22

Computational screening of useful hole-electron dopants in SnO 2

Graužinytė, Miglė, Goedecker, Stefan, Flores-Livas, José A.

Journal:

Chemistry of Materials

Year:

2017

Language:

english

File:

PDF, 3.93 MB

english, 2017

23

Stable structures of exohedrally decorated C 60 -fullerenes

De, Deb Sankar, Flores-Livas, José A., Saha, Santanu, Genovese, Luigi, Goedecker, Stefan

Journal:

Year:

2017

Language:

english

File:

PDF, 16.22 MB

english, 2017

24

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

Ratcliff, Laura E, Degomme, Augustin, Flores-Livas, José A, Goedecker, Stefan, Genovese, Luigi

Journal:

Journal of Physics Condensed Matter

Year:

2018

Language:

english

File:

PDF, 3.46 MB

english, 2018

25

Ab initio Eliashberg Theory: Making Genuine Predictions of Superconducting Features

Sanna, Antonio, Flores-Livas, José A., Davydov, Arkadiy, Profeta, Gianni, Dewhurst, Kay, Sharma, Sangeeta, Gross, E. K. U.

Journal:

Journal of the Physical Society of Japan

Year:

2018

Language:

english

File:

PDF, 3.12 MB

english, 2018

26

A New Route for “Cold-Passivation" of Defects in Tin-Based Oxides

Rucavado, Esteban, Graužinytė, Miglė, Flores-Livas, José A., Jeangros, Quentin, Landucci, Federica, Lee, Yeonbae, Koida, Takashi, Goedecker, Stefan, Hessler-Wyser, Aïcha, Ballif, Christophe, Morales-M

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 4.36 MB

english, 2018

27

Superconductivity in hydrogenated carbon nanostructures

Sanna, Antonio, Davydov, Arkadiy, Dewhurst, John Kay, Sharma, Sangeeta, Flores-Livas, José A.

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2018

Language:

english

File:

PDF, 1.32 MB

english, 2018

28

Superconductivity in doped polyethylene at high pressure

Flores-Livas, José A., Graužinytė, Miglė, Boeri, Lilia, Profeta, Gianni, Sanna, Antonio

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2018

Language:

english

File:

PDF, 2.20 MB

english, 2018

29

Rare-Earth Magnetic Nitride Perovskites

Flores-Livas, José, Sarmiento-Perez, Rafael, Botti, Silvana, Goedecker, Stefan, Marques, Miguel A. L.

Journal:

Journal of Physics: Materials

Year:

2019

Language:

english

File:

PDF, 14.37 MB

english, 2019