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1

The AFLOW Library of Crystallographic Prototypes: Part 2

Hicks, David, Mehl, Michael J., Gossett, Eric, Toher, Cormac, Levy, Ohad, Hanson, Robert M., Hart, Gus, Curtarolo, Stefano

Journal:

Computational Materials Science

Year:

2019

Language:

english

File:

PDF, 134.25 MB

english, 2019

2

The AFLOW Library of Crystallographic Prototypes: Part 1

Mehl, Michael J., Hicks, David, Toher, Cormac, Levy, Ohad, Hanson, Robert M., Hart, Gus, Curtarolo, Stefano

Journal:

Computational Materials Science

Year:

2017

Language:

english

File:

PDF, 87.22 MB

english, 2017

3

The high-throughput highway to computational materials design

Curtarolo, Stefano, Hart, Gus L. W., Nardelli, Marco Buongiorno, Mingo, Natalio, Sanvito, Stefano, Levy, Ohad

Journal:

Nature Materials

Year:

2013

Language:

english

File:

PDF, 1.57 MB

english, 2013

4

Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations

Jahnátek, Michal, Levy, Ohad, Hart, Gus L. W., Nelson, Lance J., Chepulskii, Roman V., Xue, J., Curtarolo, Stefano

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 519 KB

english, 2011

5

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

Stefano Curtarolo, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kesong Yang, Richard H. Taylor, Lance J. Nelson, Gus L.W. Hart, Stefano Sanvito, Marco Buongiorno-Nardelli, Natalio Mingo, Ohad Levy

Journal:

Computational Materials Science

Year:

2012

Language:

english

File:

PDF, 2.81 MB

english, 2012

6

AFLOW: An automatic framework for high-throughput materials discovery

Stefano Curtarolo, Wahyu Setyawan, Gus L.W. Hart, Michal Jahnatek, Roman V. Chepulskii, Richard H. Taylor, Shidong Wang, Junkai Xue, Kesong Yang, Ohad Levy, Michael J. Mehl, Harold T. Stokes, Denis O.

Journal:

Computational Materials Science

Year:

2012

Language:

english

File:

PDF, 2.42 MB

english, 2012

7

Generating derivative structures from multilattices: Algorithm and application to hcp alloys

Hart, Gus L. W., Forcade, Rodney W.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 390 KB

english, 2009

8

The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles

Levy, Ohad, Chepulskii, Roman V., Hart, Gus L. W., Curtarolo, Stefano

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 868 KB

english, 2010

9

Stable ordered structures of binary technetium alloys from first principles

Levy, Ohad, Xue, Junkai, Wang, Shidong, Hart, Gus L. W., Curtarolo, Stefano

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 212 KB

english, 2012

10

The AFLOW standard for high-throughput materials science calculations

Calderon, Camilo E., Plata, Jose J., Toher, Cormac, Oses, Corey, Levy, Ohad, Fornari, Marco, Natan, Amir, Mehl, Michael J., Hart, Gus, Buongiorno Nardelli, Marco, Curtarolo, Stefano

Journal:

Computational Materials Science

Year:

2015

Language:

english

File:

PDF, 327 KB

english, 2015

11

Machine-learned multi-system surrogate models for materials prediction

Nyshadham, Chandramouli, Rupp, Matthias, Bekker, Brayden, Shapeev, Alexander V., Mueller, Tim, Rosenbrock, Conrad W., Csányi, Gábor, Wingate, David W., Hart, Gus L. W.

Journal:

npj Computational Materials

Year:

2019

Language:

english

File:

PDF, 755 KB

english, 2019

12

ChemInform Abstract: The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles.

Ohad Levy, Roman V. Chepulskii, Gus L. W. Hart, Stefano Curtarolo

Journal:

Year:

2010

File:

PDF, 16 KB

2010

13

ChemInform Abstract: Predictions of the Pt8Ti Phase in Unexpected Systems.

Richard H. Taylor, Stefano Curtarolo, Gus L. W. Hart

Journal:

Year:

2010

Language:

english

File:

PDF, 19 KB

english, 2010

14

Stability and instability of long-period superstructures in binary Cu–Pd alloys: A first principles study

Stefan Bärthlein, Elke Winning, Gus L.W. Hart, Stefan Müller

Journal:

Acta Materialia

Year:

2009

Language:

english

File:

PDF, 722 KB

english, 2009

15

Hafnium binary alloys from experiments and first principles

Ohad Levy, Gus L.W. Hart, Stefano Curtarolo

Journal:

Acta Materialia

Year:

2010

Language:

english

File:

PDF, 452 KB

english, 2010

16

Evolutionary approach for determining first-principles hamiltonians

Hart, Gus L. W., Blum, Volker, Walorski, Michael J., Zunger, Alex

Journal:

Nature Materials

Year:

2005

Language:

english

File:

PDF, 1.95 MB

english, 2005

17

Where are nature’s missing structures?

Hart, Gus L. W.

Journal:

Nature Materials

Year:

2007

Language:

english

File:

PDF, 557 KB

english, 2007

18

Computational materials science: Out of the scalar sand box

Hart, Gus L. W.

Journal:

Nature Materials

Year:

2008

Language:

english

File:

PDF, 347 KB

english, 2008

19

Verifying predictions of the L13 crystal structure in Cd-Pt and Pd-Pt by exhaustive enumeration

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 477 KB

english, 2009

20

Finding new phases for precipitate-hardening in platinum and palladium alloys

Derek A. Carr, Jacqueline Corbitt, Gregory R. Hart, Erin Gilmartin, Gus L.W. Hart

Journal:

Computational Materials Science

Year:

2012

Language:

english

File:

PDF, 567 KB

english, 2012

21

Generating derivative structures at a fixed concentration

Gus L.W. Hart, Lance J. Nelson, Rodney W. Forcade

Journal:

Computational Materials Science

Year:

2012

Language:

english

File:

PDF, 717 KB

english, 2012

22

Density functional study of the L10–αIrV transition in IrV and RhV

Michael J. Mehl, Gus L.W. Hart, Stefano Curtarolo

Journal:

Journal of Alloys and Compounds

Year:

2011

Language:

english

File:

PDF, 781 KB

english, 2011

23

Negative band gap bowing in epitaxial InAs/GaAs alloys and predicted band offsets of the strained binaries and alloys on various substrates

Kim, Kwiseon, Hart, Gus L. W., Zunger, Alex

Journal:

Applied Physics Letters

Year:

2002

Language:

english

File:

PDF, 362 KB

english, 2002

24

[IEEE Distributed Processing Symposium (IPDPS) - Anchorage, AK, USA (2011.05.16-2011.05.20)] 2011 IEEE International Parallel & Distributed Processing Symposium - Large-Scale Lattice Gas Monte Carlo Simulations for the Generalized Ising Model

Kerscher, Tobias C., Müller, Stefan, Snell, Quinn O., Hart, Gus L.W.

Year:

2011

Language:

english

File:

PDF, 1.65 MB

english, 2011

25

Structure-property maps and optimal inversion in configurational thermodynamics

Arnold, Björn, Díaz Ortiz, Alejandro, Hart, Gus L. W., Dosch, Helmut

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 7.84 MB

english, 2010

26

Structure maps for hcp metals from first-principles calculations

Levy, Ohad, Hart, Gus L. W., Curtarolo, Stefano

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 260 KB

english, 2010

27

Ordering tendencies in octahedral MgO-ZnO alloys

Sanati, Mahdi, Hart, Gus L. W., Zunger, Alex

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 317 KB

english, 2003

28

Algorithm for generating derivative structures

Hart, Gus L. W., Forcade, Rodney W.

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 702 KB

english, 2008

29

Revisiting the CuPt3 prototype and the L13 structure

Mshumi, Chumani, Lang, Candace I., Richey, Lauren R., Erb, K.C., Rosenbrock, Conrad W., Nelson, Lance J., Vanfleet, Richard R., Stokes, Harold T., Campbell, Branton J., Hart, Gus L.W.

Journal:

Acta Materialia

Year:

2014

Language:

english

File:

PDF, 2.06 MB

english, 2014

30

Compressive sensing as a paradigm for building physics models

Nelson, Lance J., Hart, Gus L. W., Zhou, Fei, Ozoliņš, Vidvuds

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 2.39 MB

english, 2013

31

Biaxial strain-modified valence and conduction band offsets of zinc-blende GaN, GaP, GaAs, InN, InP, and InAs, and optical bowing of strained epitaxial InGaN alloys

Kent, P. R. C., Hart, Gus L. W., Zunger, Alex

Journal:

Applied Physics Letters

Year:

2002

Language:

english

File:

PDF, 255 KB

english, 2002

32

Uncovering Compounds by Synergy of Cluster Expansion and High-Throughput Methods

Levy, Ohad, Hart, Gus L. W., Curtarolo, Stefano

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 1.51 MB

english, 2010

33

Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations

Levy, Ohad, Jahnátek, Michal, Chepulskii, Roman V., Hart, Gus L. W., Curtarolo, Stefano

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 1.15 MB

english, 2011

34

Electronic structure of BAs and boride III-V alloys

Hart, Gus L. W., Zunger, Alex

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 478 KB

english, 2000

35

Predictions of the Pt 8 Ti Phase in Unexpected Systems

Taylor, Richard H., Curtarolo, Stefano, Hart, Gus L. W.

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 357 KB

english, 2010

36

Boron alloying in GaN

Escalanti, Laurian, Hart, Gus L. W.

Journal:

Applied Physics Letters

Year:

2004

Language:

english

File:

PDF, 242 KB

english, 2004

37

Ordered magnesium-lithium alloys: First-principles predictions

Taylor, Richard H., Curtarolo, Stefano, Hart, Gus L. W.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 732 KB

english, 2010

38

Direct enumeration of alloy configurations for electronic structural properties

Graf, Peter A., Kim, Kwiseon, Jones, Wesley B., Hart, Gus L. W.

Journal:

Applied Physics Letters

Year:

2005

Language:

english

File:

PDF, 1004 KB

english, 2005

39

Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach

Hart, Gus L. W., Curtarolo, Stefano, Massalski, Thaddeus B., Levy, Ohad

Journal:

Physical Review X

Year:

2013

Language:

english

File:

PDF, 1.68 MB

english, 2013

40

Ordering tendencies in the binary alloys of Rh, Pd, Ir, and Pt: Density functional calculations

Kolb, Brian, Müller, Stefan, Botts, David B., Hart, Gus L. W.

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 431 KB

english, 2006

41

Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys

Blum, Volker, Hart, Gus L. W., Walorski, Michael J., Zunger, Alex

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 968 KB

english, 2005

42

Phonon and elastic instabilities in MoC and MoN

Hart, Gus L. W., Klein, Barry M.

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 53 KB

english, 2000

43

: Ground-state structure and the effects of finite temperature

Kolb, Brian, Hart, Gus L. W.

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 682 KB

english, 2005

44

Guiding the experimental discovery of magnesium alloys

Taylor, Richard H., Curtarolo, Stefano, Hart, Gus L. W.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 787 KB

english, 2011

45

crystal structures

Nelson, Lance J., Hart, Gus L. W., Curtarolo, Stefano

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 1.00 MB

english, 2012

46

Cluster expansion made easy with Bayesian compressive sensing

Nelson, Lance J., Ozoliņš, Vidvuds, Reese, C. Shane, Zhou, Fei, Hart, Gus L. W.

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 483 KB

english, 2013

47

Origins of Nonstoichiometry and Vacancy Ordering in

Hart, Gus L. W., Zunger, Alex

Journal:

Physical Review Letters

Year:

2001

Language:

english

File:

PDF, 449 KB

english, 2001

48

Computational materials science: Substitution with vision

Hart, Gus L. W.

Journal:

Year:

2012

Language:

english

File:

PDF, 220 KB

english, 2012

49

First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides

Usanmaz, Demet, Nath, Pinku, Plata, Jose J., Hart, Gus L. W., Takeuchi, Ichiro, Nardelli, Marco Buongiorno, Fornari, Marco, Curtarolo, Stefano

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 4.24 MB

english, 2016

50

with an ab initio high-throughput approach

Mehl, Michael J., Finkenstadt, Daniel, Dane, Christian, Hart, Gus L. W., Curtarolo, Stefano

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 2.11 MB

english, 2015

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