
Papers Published

 Friedrich, R; Usanmaz, D; Oses, C; Supka, A; Fornari, M; Buongiorno Nardelli, M; Toher, C; Curtarolo, S, Coordination corrected ab initio formation enthalpies,
Npj Computational Materials, vol. 5 no. 1
(December, 2019) [doi] [abs]
.
 Hicks, D; Mehl, MJ; Gossett, E; Toher, C; Levy, O; Hanson, RM; Hart, G; Curtarolo, S, The AFLOW Library of Crystallographic Prototypes: Part 2,
Computational Materials Science, vol. 161
(April, 2019),
pp. S1S1011 [doi] [abs]
.
 Avery, P; Toher, C; Curtarolo, S; Zurek, E, XTALOPT Version r12: An opensource evolutionary algorithm for crystal structure prediction,
Computer Physics Communications, vol. 237
(April, 2019),
pp. 274275, Elsevier BV [doi] [abs]
.
 Harrington, TJ; Gild, J; Sarker, P; Toher, C; Rost, CM; Dippo, OF; McElfresh, C; Kaufmann, K; Marin, E; Borowski, L; Hopkins, PE; Luo, J; Curtarolo, S; Brenner, DW; Vecchio, KS, Phase stability and mechanical properties of novel high entropy transition metal carbides,
Acta Materialia, vol. 166
(March, 2019),
pp. 271280, Elsevier BV [doi] [abs]
.
 Sławińska, J; Cerasoli, FT; Wang, H; Postorino, S; Supka, A; Curtarolo, S; Fornari, M; Buongiorno Nardelli, M, Giant spin Hall effect in twodimensional monochalcogenides,
2d Materials, vol. 6 no. 2
(February, 2019) [doi] [abs]
.
 Alberi, K; Nardelli, MB; Zakutayev, A; Mitas, L; Curtarolo, S; Jain, A; Fornari, M; Marzari, N; Takeuchi, I; Green, ML; Kanatzidis, M; Toney, MF; Butenko, S; Meredig, B; Lany, S; Kattner, U; Davydov, A; Toberer, ES; Stevanovic, V; Walsh, A; Park, NG; AspuruGuzik, A; Tabor, DP; Nelson, J; Murphy, J; Setlur, A; Gregoire, J; Li, H; Xiao, R; Ludwig, A; Martin, LW; Rappe, AM; Wei, SH; Perkins, J, The 2019 materials by design roadmap,
Journal of Physics D: Applied Physics, vol. 52 no. 1
(January, 2019),
pp. 013001013001, IOP Publishing [doi] [abs]
.
 Oses, C; Gossett, E; Hicks, D; Rose, F; Mehl, MJ; Perim, E; Takeuchi, I; Sanvito, S; Scheffler, M; Lederer, Y; Levy, O; Toher, C; Curtarolo, S, AFLOWCHULL: CloudOriented Platform for Autonomous Phase Stability Analysis.,
Journal of Chemical Information and Modeling, vol. 58 no. 12
(December, 2018),
pp. 24772490 [doi] [abs]
.
 Stanev, V; Oses, C; Kusne, AG; Rodriguez, E; Paglione, J; Curtarolo, S; Takeuchi, I, Machine learning modeling of superconducting critical temperature,
Npj Computational Materials, vol. 4 no. 1
(December, 2018), Springer Nature [doi] [abs]
.
 Legrain, F; van Roekeghem, A; Curtarolo, S; Carrete, J; Madsen, GKH; Mingo, N, Vibrational Properties of Metastable Polymorph Structures by Machine Learning.,
Journal of Chemical Information and Modeling, vol. 58 no. 12
(December, 2018),
pp. 24602466 [doi] [abs]
.
 Sarker, P; Harrington, T; Toher, C; Oses, C; Samiee, M; Maria, JP; Brenner, DW; Vecchio, KS; Curtarolo, S, Highentropy highhardness metal carbides discovered by entropy descriptors.,
Nature Communications, vol. 9 no. 1
(November, 2018),
pp. 4980 [doi] [abs]
.
 Lederer, Y; Toher, C; Vecchio, KS; Curtarolo, S, The search for high entropy alloys: A highthroughput abinitio approach,
Acta Materialia, vol. 159
(October, 2018),
pp. 364383, Elsevier BV [doi] [abs]
.
 Oses, C; Toher, C; Curtarolo, S, Datadriven design of inorganic materials with the Automatic Flow Framework for Materials Discovery,
Mrs Bulletin, vol. 43 no. 9
(September, 2018),
pp. 670675, Cambridge University Press (CUP) [doi] [abs]
.
 Gossett, E; Toher, C; Oses, C; Isayev, O; Legrain, F; Rose, F; Zurek, E; Carrete, J; Mingo, N; Tropsha, A; Curtarolo, S, AFLOWML: A RESTful API for machinelearning predictions of materials properties,
Computational Materials Science, vol. 152
(September, 2018),
pp. 134145, Elsevier BV [doi] [abs]
.
 Ouyang, R; Curtarolo, S; Ahmetcik, E; Scheffler, M; Ghiringhelli, LM, SISSO: A compressedsensing method for identifying the best lowdimensional descriptor in an immensity of offered candidates,
Physical Review Materials, vol. 2 no. 8
(August, 2018) [doi] [abs]
.
 Hicks, D; Oses, C; Gossett, E; Gomez, G; Taylor, RH; Toher, C; Mehl, MJ; Levy, O; Curtarolo, S, AFLOWSYM: platform for the complete, automatic and selfconsistent symmetry analysis of crystals.,
Acta Crystallographica. Section A, Foundations and Advances, vol. 74 no. Pt 3
(May, 2018),
pp. 184203 [doi] [abs]
.
 Usanmaz, D; Nath, P; Toher, C; Plata, JJ; Friedrich, R; Fornari, M; Buongiorno Nardelli, M; Curtarolo, S, Spinodal Superlattices of Topological Insulators,
Chemistry of Materials, vol. 30 no. 7
(April, 2018),
pp. 23312340, American Chemical Society (ACS) [doi] [abs]
.
 Buongiorno Nardelli, M; Cerasoli, FT; Costa, M; Curtarolo, S; De Gennaro, R; Fornari, M; Liyanage, L; Supka, AR; Wang, H, PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials,
Computational Materials Science, vol. 143
(February, 2018),
pp. 462472, Elsevier BV [doi] [abs]
.
 Hever, A; Oses, C; Curtarolo, S; Levy, O; Natan, A, The Structure and Composition Statistics of 6A Binary and Ternary Crystalline Materials.,
Inorganic Chemistry, vol. 57 no. 2
(January, 2018),
pp. 653667 [doi] [abs]
.
 Plata, JJ; Nath, P; Usanmaz, D; Carrete, J; Toher, C; De Jong, M; Asta, M; Fornari, M; Nardelli, MB; Curtarolo, S, An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW  AAPL Automatic Anharmonic Phonon Library,
Npj Computational Materials, vol. 3 no. 1
(December, 2017), Springer Nature [doi] [abs]
.
 Lee, S; Wang, H; Gopal, P; Shin, J; Jaim, HMI; Zhang, X; Jeong, SY; Usanmaz, D; Curtarolo, S; Fornari, M; Buongiorno Nardelli, M; Takeuchi, I, Systematic Band Gap Tuning of BaSnO3 via Chemical Substitutions: The Role of Clustering in MixedValence Perovskites,
Chemistry of Materials, vol. 29 no. 21
(November, 2017),
pp. 93789385, American Chemical Society (ACS) [doi] [abs]
.
 Gopal, P; De Gennaro, R; Gusmao, MSDS; Al Rahal Al Orabi, R; Wang, H; Curtarolo, S; Fornari, M; Buongiorno Nardelli, M, Improved electronic structure and magnetic exchange interactions in transition metal oxides.,
Journal of Physics. Condensed Matter : an Institute of Physics Journal, vol. 29 no. 44
(November, 2017),
pp. 444003 [doi] [abs]
.
 Rose, F; Toher, C; Gossett, E; Oses, C; Nardelli, MB; Fornari, M; Curtarolo, S, AFLUX: The LUX materials search API for the AFLOW data repositories,
Computational Materials Science, vol. 137
(September, 2017),
pp. 362370, Elsevier BV [doi] [abs]
.
 Legrain, F; Carrete, J; Van Roekeghem, A; Curtarolo, S; Mingo, N, How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids,
Chemistry of Materials, vol. 29 no. 15
(August, 2017),
pp. 62206227, American Chemical Society (ACS) [doi] [abs]
.
 Mehl, MJ; Hicks, D; Toher, C; Levy, O; Hanson, RM; Hart, G; Curtarolo, S, The AFLOW Library of Crystallographic Prototypes: Part 1,
Computational Materials Science, vol. 136
(August, 2017),
pp. S1S828, Elsevier BV [doi] [abs]
.
 Supka, AR; Lyons, TE; Liyanage, L; D'Amico, P; Al Rahal Al Orabi, R; Mahatara, S; Gopal, P; Toher, C; Ceresoli, D; Calzolari, A; Curtarolo, S; Nardelli, MB; Fornari, M, AFLOWπ: A minimalist approach to highthroughput ab initio calculations including the generation of tightbinding hamiltonians,
Computational Materials Science, vol. 136
(August, 2017),
pp. 7684, Elsevier BV [doi] [abs]
.
 Barzilai, S; Toher, C; Curtarolo, S; Levy, O, Molybdenumtitanium phase diagram evaluated from ab initio calculations,
Physical Review Materials, vol. 1 no. 2
(July, 2017) [doi] [abs]
.
 Toher, C; Oses, C; Plata, JJ; Hicks, D; Rose, F; Levy, O; De Jong, M; Asta, M; Fornari, M; Buongiorno Nardelli, M; Curtarolo, S, Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids,
Physical Review Materials, vol. 1 no. 1
(June, 2017) [doi] [abs]
.
 Isayev, O; Oses, C; Toher, C; Gossett, E; Curtarolo, S; Tropsha, A, Universal fragment descriptors for predicting properties of inorganic crystals.,
Nature Communications, vol. 8
(June, 2017),
pp. 15679 [doi] [abs]
.
 Sanvito, S; Oses, C; Xue, J; Tiwari, A; Zic, M; Archer, T; Tozman, P; Venkatesan, M; Coey, M; Curtarolo, S, Accelerated discovery of new magnets in the Heusler alloy family.,
Science Advances, vol. 3 no. 4
(April, 2017),
pp. e1602241 [doi] [abs]
.
 Nath, P; Plata, JJ; Usanmaz, D; Toher, C; Fornari, M; Buongiorno Nardelli, M; Curtarolo, S, High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity,
Scripta Materialia, vol. 129
(March, 2017),
pp. 8893, Elsevier BV [doi] [abs]
.
 Nyshadham, C; Oses, C; Hansen, JE; Takeuchi, I; Curtarolo, S; Hart, GLW, A computational highthroughput search for new ternary superalloys,
Acta Materialia, vol. 122
(January, 2017),
pp. 438447, Elsevier BV [doi] [abs]
.
 Barzilai, S; Toher, C; Curtarolo, S; Levy, O, The effect of lattice stability determination on the computational phase diagrams of intermetallic alloys,
Journal of Alloys and Compounds, vol. 728
(January, 2017),
pp. 314321, Elsevier BV [doi] [abs]
.
 Li, G; Zhang, D; Qiao, Q; Yu, Y; Peterson, D; Zafar, A; Kumar, R; Curtarolo, S; Hunte, F; Shannon, S; Zhu, Y; Yang, W; Cao, L, All The Catalytic Active Sites of MoS2 for Hydrogen Evolution.,
Journal of the American Chemical Society, vol. 138 no. 51
(December, 2016),
pp. 1663216638 [doi] [abs]
.
 Nath, P; Plata, JJ; Usanmaz, D; Al Rahal Al Orabi, R; Fornari, M; Nardelli, MB; Toher, C; Curtarolo, S, Highthroughput prediction of finitetemperature properties using the quasiharmonic approximation,
Computational Materials Science, vol. 125
(December, 2016),
pp. 8291, Elsevier BV [doi] [abs]
.
 Lee, D; Zhao, B; Perim, E; Zhang, H; Gong, P; Gao, Y; Liu, Y; Toher, C; Curtarolo, S; Schroers, J; Vlassak, JJ, Crystallization behavior upon heating and cooling in Cu50Zr50 metallic glass thin films,
Acta Materialia, vol. 121
(December, 2016),
pp. 6877, Elsevier BV [doi] [abs]
.
 Barzilai, S; Toher, C; Curtarolo, S; Levy, O, Evaluation of the tantalumtitanium phase diagram from abinitio calculations,
Acta Materialia, vol. 120
(November, 2016),
pp. 255263, Elsevier BV [doi] [abs]
.
 Pandey, SJ; Joshi, G; Wang, S; Curtarolo, S; Gaume, RM, Modeling the Thermoelectric Properties of Ti5O9Magnéli Phase Ceramics,
Journal of Electronic Materials, vol. 45 no. 11
(November, 2016),
pp. 55265532, Springer Nature [doi] [abs]
.
 D'Amico, P; Agapito, L; Catellani, A; Ruini, A; Curtarolo, S; Fornari, M; Nardelli, MB; Calzolari, A, Accurate ab initio tightbinding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles,
Physical Review B, vol. 94 no. 16
(October, 2016), American Physical Society (APS) [doi] [abs]
.
 Yang, K; Oses, C; Curtarolo, S, Modeling offstoichiometry materials with a highthroughput abinitio approach,
Chemistry of Materials, vol. 28 no. 18
(September, 2016),
pp. 64846492, American Chemical Society (ACS) [doi] [abs]
.
 Rak, Z; Rost, CM; Lim, M; Sarker, P; Toher, C; Curtarolo, S; Maria, JP; Brenner, DW, Charge compensation and electrostatic transferability in three entropystabilized oxides: Results from density functional theory calculations,
Journal of Applied Physics, vol. 120 no. 9
(September, 2016),
pp. 095105095105, AIP Publishing [doi] [abs]
.
 Perim, E; Lee, D; Liu, Y; Toher, C; Gong, P; Li, Y; Simmons, WN; Levy, O; Vlassak, JJ; Schroers, J; Curtarolo, S, Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases.,
Nature Communications, vol. 7
(August, 2016),
pp. 12315 [doi] [abs]
.
 Rosenbrock, CW; Morgan, WS; Hart, GLW; Curtarolo, S; Forcade, RW, Numerical algorithm for ṕolya enumeration theorem,
Journal of Experimental Algorithmics, vol. 21 no. 1
(August, 2016),
pp. 117, Association for Computing Machinery (ACM) [doi] [abs]
.
 Agapito, LA; Fornari, M; Ceresoli, D; Ferretti, A; Curtarolo, S; Nardelli, MB, Accurate tightbinding Hamiltonians for twodimensional and layered materials,
Physical Review B, vol. 93 no. 12
(March, 2016), American Physical Society (APS) [doi] [abs]
.
 Usanmaz, D; Nath, P; Plata, JJ; Hart, GLW; Takeuchi, I; Nardelli, MB; Fornari, M; Curtarolo, S, First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides.,
Physical Chemistry Chemical Physics : Pccp, vol. 18 no. 6
(February, 2016),
pp. 50055011 [doi] [abs]
.
 Agapito, LA; IsmailBeigi, S; Curtarolo, S; Fornari, M; Nardelli, MB, Accurate tightbinding Hamiltonian matrices from ab initio calculations: Minimal basis sets,
Physical Review B, vol. 93 no. 3
(January, 2016), American Physical Society (APS) [doi] [abs]
.
 Roekeghem, A; Carrete, J; Oses, C; Curtarolo, S; Mingo, N, Highthroughput computation of thermal conductivity of hightemperature solid phases: The case of oxide and fluoride perovskites,
Physical Review X, vol. 6 no. 4
(January, 2016), American Physical Society (APS) [doi] [abs]
.
 Tang, Y; Gibbs, ZM; Agapito, LA; Li, G; Kim, HS; Nardelli, MB; Curtarolo, S; Snyder, GJ, Convergence of multivalley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites.,
Nature Materials, vol. 14 no. 12
(December, 2015),
pp. 12231228 [doi] [abs]
.
 Calderon, CE; Plata, JJ; Toher, C; Oses, C; Levy, O; Fornari, M; Natan, A; Mehl, MJ; Hart, G; Buongiorno Nardelli, M; Curtarolo, S, The AFLOW standard for highthroughput materials science calculations,
Computational Materials Science, vol. 108
(October, 2015),
pp. 233238, Elsevier BV [doi] [abs]
.
 Rost, CM; Sachet, E; Borman, T; Moballegh, A; Dickey, EC; Hou, D; Jones, JL; Curtarolo, S; Maria, JP, Entropystabilized oxides.,
Nature Communications, vol. 6
(September, 2015),
pp. 8485 [doi] [abs]
.
 Gopal, P; Fornari, M; Curtarolo, S; Agapito, LA; Liyanage, LSI; Nardelli, MB, Improved predictions of the physical properties of Zn and Cdbased wide bandgap semiconductors: A validation of the ACBN0 functional,
Physical Review B, vol. 91 no. 24
(June, 2015), American Physical Society (APS) [doi] [abs]
.
 Mehl, MJ; Finkenstadt, D; Dane, C; Hart, GLW; Curtarolo, S, Finding the stable structures of N1xWx with an ab initio highthroughput approach,
Physical Review B, vol. 91 no. 18
(May, 2015), American Physical Society (APS) [doi] [abs]
.
 Sachet, E; Shelton, CT; Harris, JS; Gaddy, BE; Irving, DL; Curtarolo, S; Donovan, BF; Hopkins, PE; Sharma, PA; Sharma, AL; Ihlefeld, J; Franzen, S; Maria, JP, Dysprosiumdoped cadmium oxide as a gateway material for midinfrared plasmonics.,
Nature Materials, vol. 14 no. 4
(April, 2015),
pp. 414420 [doi] [abs]
.
 Isayev, O; Fourches, D; Muratov, EN; Oses, C; Rasch, K; Tropsha, A; Curtarolo, S, Materials cartography: Representing and mining materials space using structural and electronic fingerprints,
Chemistry of Materials, vol. 27 no. 3
(February, 2015),
pp. 735743, American Chemical Society (ACS) [doi] [abs]
.
 Agapito, LA; Curtarolo, S; Nardelli, MB, Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery,
Physical Review X, vol. 5 no. 1
(January, 2015), American Physical Society (APS) [doi] [abs]
.
 de Jong, M; Chen, W; Angsten, T; Jain, A; Notestine, R; Gamst, A; Sluiter, M; Krishna Ande, C; van der Zwaag, S; Plata, JJ; Toher, C; Curtarolo, S; Ceder, G; Persson, KA; Asta, M, Charting the complete elastic properties of inorganic crystalline compounds.,
Scientific Data, vol. 2
(January, 2015),
pp. 150009 [doi] [abs]
.
 Curtarolo, S; Agapito, LA; Buongiorno Nardelli, M, Reformulation of DFT+U as a pseudohybrid Hubbard density functional for accelerated
materials discovery,
Phys. Rev., vol. X 5 no. 011006
(2015) .
 Carrete, J; Mingo, N; Wang, S; Curtarolo, S, Nanograined halfheusler semiconductors as advanced thermoelectrics: An ab initio highthroughput statistical study,
Advanced Functional Materials, vol. 24 no. 47
(December, 2014),
pp. 74277432 [doi] [abs]
.
 Yong, J; Jiang, Y; Usanmaz, D; Curtarolo, S; Zhang, X; Li, L; Pan, X; Shin, J; Takeuchi, I; Greene, RL, Robust topological surface state in Kondo insulator SmB6 thin films,
Applied Physics Letters, vol. 105 no. 22
(December, 2014),
pp. 222403222403, AIP Publishing [doi] [abs]
.
 Toher, C; Plata, JJ; Levy, O; De Jong, M; Asta, M; Nardelli, MB; Curtarolo, S, Highthroughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model,
Physical Review B, vol. 90 no. 17
(November, 2014), American Physical Society (APS) [doi] [abs]
.
 Curtarolo, S; Hart, GLW; Nardelli, MB; Mingo, N; Sanvito, S; Levy, O, The highthroughput highway to computational materials design.,
Nature Materials, vol. 12 no. 3
(March, 2013),
pp. 191201 [23422720], [doi] [abs]
.
 Curtarolo, S, Fuelling discovery by sharing,
Nature Materials, vol. 12 no. 3
(March, 2013),
pp. 173173, Springer Nature [Gateway.cgi], [doi] .
 Yang, K; Setyawan, W; Wang, S; Buongiorno Nardelli, M; Curtarolo, S, A search model for topological insulators with highthroughput robustness descriptors.,
Nature Materials, vol. 11 no. 7
(July, 2012),
pp. 614619 [22581314], [doi] [abs]
.
 Chepulskii, RV; Curtarolo, S, Revealing lowtemperature atomic ordering in bulk CoPt with the highthroughput abinitio method,
Applied Physics Letters, vol. 99 no. 26
(December, 2011),
pp. 261902261902, AIP Publishing [doi] [abs]
.
 Jahnátek, M; Levy, O; Hart, GLW; Nelson, LJ; Chepulskii, RV; Xue, J; Curtarolo, S, Ordered phases in ruthenium binary alloys from highthroughput firstprinciples calculations,
Physical Review B, vol. 84 no. 21
(December, 2011), American Physical Society (APS) [doi] [abs]
.
 Wang, S; Wang, Z; Setyawan, W; Mingo, N; Curtarolo, S, Assessing the Thermoelectric Properties of Sintered Compounds via HighThroughput AbInitio Calculations,
Physical Review X, vol. 1 no. 2
(December, 2011),
pp. 18, American Physical Society (APS) [doi] [abs]
.
 Curtarolo, S; Setyawan, W; Diehl, RD, Gassurface interactions on quasicrystals,
Israel Journal of Chemistry, vol. 51 no. 1112
(December, 2011),
pp. 13041313, WILEY [doi] [abs]
.
 Shin, H; Karimi, M; Setyawan, W; Curtarolo, S; Diehl, RD, Ordering and growth of Xe films on the 10fold quasicrystalline approximant Al13Co4(100) surface,
Physical Review B, vol. 84 no. 11
(September, 2011), American Physical Society (APS) [doi] [abs]
.
 Taylor, RH; Curtarolo, S; Hart, GLW, Guiding the experimental discovery of magnesium alloys,
Physical Review B, vol. 84 no. 8
(August, 2011), American Physical Society (APS) [doi] [abs]
.
 Setyawan, W; Gaume, RM; Lam, S; Feigelson, RS; Curtarolo, S, Highthroughput combinatorial database of electronic band structures for inorganic scintillator materials.,
Acs Combinatorial Science, vol. 13 no. 4
(July, 2011),
pp. 382390 [21644557], [doi] [abs]
.
 Chepulskii, RV; Curtarolo, S, Ab initio insights on the shapes of platinum nanocatalysts.,
Acs Nano, vol. 5 no. 1
(January, 2011),
pp. 247254 [21171575], [doi] [abs]
.
 Mehl, MJ; Hart, GLW; Curtarolo, S, Density functional study of the L10αIrV transition in IrV and RhV,
Journal of Alloys and Compounds, vol. 509 no. 3
(January, 2011),
pp. 560567, Elsevier BV [doi] [abs]
.
 Levy, O; Jahnátek, M; Chepulskii, RV; Hart, GLW; Curtarolo, S, Ordered structures in rhenium binary alloys from firstprinciples calculations.,
Journal of the American Chemical Society, vol. 133 no. 1
(January, 2011),
pp. 158163 [21142072], [doi] [abs]
.
 Poduska, KM; Regev, L; Boaretto, E; Addadi, L; Weiner, S; Kronik, L; Curtarolo, S, Decoupling local disorder and optical effects in infrared spectra: differentiating between calcites with different origins.,
Advanced Materials (Deerfield Beach, Fla.), vol. 23 no. 4
(January, 2011),
pp. 550554 [21254262], [doi] .
 Chepulskii, RV; Curtarolo, S, First principles study of Ag, Au, and Cu surface segregation in FePtL 10,
Applied Physics Letters, vol. 97 no. 22
(November, 2010),
pp. 221908221908, AIP Publishing [repository], [doi] [abs]
.
 CervantesSodi, F; McNicholas, TP; Simmons, JG; Liu, J; Csányi, G; Ferrari, AC; Curtarolo, S, Viscous state effect on the activity of Fe nanocatalysts.,
Acs Nano, vol. 4 no. 11
(November, 2010),
pp. 69506956 [20964288], [doi] [abs]
.
 Setyawan, W; Curtarolo, S, Highthroughput electronic band structure calculations: Challenges and tools,
Computational Materials Science, vol. 49 no. 2
(August, 2010),
pp. 299312, Elsevier BV [doi] [abs]
.
 Levy, O; Hart, GLW; Curtarolo, S, Structure maps for hcp metals from firstprinciples calculations,
Physical Review B, vol. 81 no. 17
(May, 2010), American Physical Society (APS) [repository], [doi] [abs]
.
 Levy, O; Hart, GLW; Curtarolo, S, Hafnium binary alloys from experiments and first principles,
Acta Materialia, vol. 58 no. 8
(May, 2010),
pp. 28872897, Elsevier BV [doi] [abs]
.
 Taylor, RH; Curtarolo, S; Hart, GLW, Predictions of the Pt(8)Ti phase in unexpected systems.,
Journal of the American Chemical Society, vol. 132 no. 19
(May, 2010),
pp. 68516854 [20420383], [doi] [abs]
.
 Levy, O; Hart, GLW; Curtarolo, S, Uncovering compounds by synergy of cluster expansion and highthroughput methods.,
Journal of the American Chemical Society, vol. 132 no. 13
(April, 2010),
pp. 48304833 [20218599], [doi] [abs]
.
 Chepulskii, RV; Butler, WH; van de Walle, A; Curtarolo, S, Surface segregation in nanoparticles from first principles: The case of FePt,
Scripta Materialia, vol. 62 no. 4
(February, 2010),
pp. 179182, Elsevier BV [doi] [abs]
.
 Taylor, RH; Curtarolo, S; Hart, GLW, Ordered magnesiumlithium alloys: Firstprinciples predictions,
Physical Review B, vol. 81 no. 2
(January, 2010), American Physical Society (APS) [repository], [doi] [abs]
.
 Levy, O; Chepulskii, RV; Hart, GLW; Curtarolo, S, The new face of rhodium alloys: revealing ordered structures from first principles.,
Journal of the American Chemical Society, vol. 132 no. 2
(January, 2010),
pp. 833837 [20030385], [doi] [abs]
.
 Curtaroloa, S; Awasthia, N; Setyawana, W; Lia, N; Jianga, A; Tan, TY; Morab, E; Boltonc, K; Harutyunyanb, AR, Thermodynamics of carbon in iron nanoparticles at low temperature: Reduced solubility and sizeinduced nucleation of cementite,
Physics Procedia, vol. 6
(January, 2010),
pp. 1626, Elsevier BV [doi] [abs]
.
 Chepulskii, RV; Curtarolo, S, Calculation of solubility in titanium alloys from first principles,
Acta Materialia, vol. 57 no. 18
(October, 2009),
pp. 53145323, Elsevier BV [doi] [abs]
.
 Setyawan, W; Gaume, RM; Feigelson, RS; Curtarolo, S, Comparative study of nonproportionality and electronic band structures features in scintillator materials,
Ieee Transactions on Nuclear Science, vol. 56 no. 5
(October, 2009),
pp. 29892996, Institute of Electrical and Electronics Engineers (IEEE) [doi] [abs]
.
 Li, HI; Pussi, K; Hanna, KJ; Wang, LL; Johnson, DD; Cheng, HP; Shin, H; Curtarolo, S; Moritz, W; Smerdon, JA; McGrath, R; Diehl, RD, Surface geometry of C(60) on Ag(111).,
Physical Review Letters, vol. 103 no. 5
(July, 2009),
pp. 056101 [19792515], [doi] [abs]
.
 Chepulskii, RV; Curtarolo, S, Firstprinciples solubilities of alkali and alkalineearth metals in MgB alloys,
Physical Review B, vol. 79 no. 13
(April, 2009), American Physical Society (APS) [doi] [abs]
.
 Ke, SH; Yang, W; Curtarolo, S; Baranger, HU, Thermopower of molecular junctions: an ab initio study.,
Nano Letters, vol. 9 no. 3
(March, 2009),
pp. 10111014 [19203208], [doi] [abs]
.
 Setyawan, W; Diehl, RD; Curtarolo, S, Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces.,
Physical Review Letters, vol. 102 no. 5
(February, 2009),
pp. 055501 [19257517], [doi] [abs]
.
 Bolton, K; Ding, F; Börjesson, A; Zhu, W; Duan, H; Rosén, A; Harutyunyan, AR; Curtarolo, S, Computational studies of catalytic particles for carbon nanotube growth,
Journal of Computational and Theoretical Nanoscience, vol. 6 no. 1
(January, 2009),
pp. 115, American Scientific Publishers [doi] [abs]
.
 H. M. Duan and A. Rosen and A. Harutyunyan and S. Curtarolo and K. Bolton, Computational Studies of Small Carbon and IronCarbon Systems Relevant to Carbon Nanotube Growth,
Journal Of Nanoscience And Nanotechnology, vol. 8 no. 11
(November, 2008),
pp. 6170  6177 [abs]
.
 Duan, H; Rosén, A; Harutyunyan, A; Curtarolo, S; Bolton, K, Computational studies of small carbon and ironcarbon systems relevant to carbon nanotube growth.,
Journal of Nanoscience and Nanotechnology, vol. 8 no. 11
(November, 2008),
pp. 61706177 [19198360], [doi] [abs]
.
 Kolmogorov, AN; Calandra, M; Curtarolo, S, Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors,
Physical Review B, vol. 78 no. 9
(September, 2008), American Physical Society (APS) [doi] [abs]
.
 Curtarolo, S; Awasthi, N; Setyawan, W; Jiang, A; Bolton, K; Tokune, T; Harutyunyan, AR, Influence of Mo on the Fe:Mo:C nanocatalyst thermodynamics for singlewalled carbon nanotube growth,
Physical Review B, vol. 78 no. 5
(August, 2008), American Physical Society (APS) [doi] [abs]
.
 Diehl, RD; Setyawan, W; Curtarolo, S, Gas adsorption on quasicrystalline surfaces,
Journal of Physics. Condensed Matter : an Institute of Physics Journal, vol. 20 no. 31
(August, 2008),
pp. 314007314007, IOP Publishing [doi] [abs]
.
 Harutyunyan, AR; Awasthi, N; Jiang, A; Setyawan, W; Mora, E; Tokune, T; Bolton, K; Curtarolo, S, Reduced carbon solubility in Fe nanoclusters and implications for the growth of singlewalled carbon nanotubes.,
Physical Review Letters, vol. 100 no. 19
(May, 2008),
pp. 195502 [18518458], [doi] [abs]
.
 Börjesson, A; Curtarolo, S; Harutyunyan, AR; Bolton, K, Computational study of the thermal behavior of iron clusters on a porous substrate,
Physical Review B, vol. 77 no. 11
(March, 2008), American Physical Society (APS) [doi] [abs]
.
 Duan, H; Ding, F; Rosén, A; Harutyunyan, A; Tokune, T; Curtarolo, S; Bolton, K, Initial growth of singlewalled carbon nanotubes on supported iron clusters: A molecular dynamics study,
The European Physical Journal D, vol. 43 no. 13
(July, 2007),
pp. 185189, Springer Nature [doi] [abs]
.
 Diehl, RD; Setyawan, W; Ferralis, N; Trasca, RA; Cole, MW; Curtarolo, S, Ordering of rare gas films on a decagonal AlNiCo quasicrystal,
Philosophical Magazine, vol. 87 no. 1821
(July, 2007),
pp. 29732980, Informa UK Limited [14786430701370843], [doi] [abs]
.
 Jiang, A; Awasthi, N; Kolmogorov, AN; Setyawan, W; Börjesson, A; Bolton, K; Harutyunyan, AR; Curtarolo, S, Theoretical study of the thermal behavior of free and aluminasupported FeC nanoparticles,
Physical Review B, vol. 75 no. 20
(May, 2007),
pp. 205426, American Physical Society (APS) [PhysRevB.75.205426], [doi] [abs]
.
 A. Q. Jiang and N. Awasthi and A. N. Kolmogorov and W. Setyawan and A. Borjesson and K. Bolton and A. R. Harutyunyan and S. Curtarolo, Theoretical study of the thermal behavior of free and aluminasupported FeC nanoparticles,
Physical Review B, vol. 75 no. 20
(May, 2007) [abs]
.
 Harutyunyan, AR; Mora, E; Tokune, T; Bolton, K; Rosén, A; Jiang, A; Awasthi, N; Curtarolo, S, Hidden features of the catalyst nanoparticles favorable for singlewalled carbon nanotube growth,
Applied Physics Letters, vol. 90 no. 16
(April, 2007),
pp. 163120163120, AIP Publishing [1.2730730], [doi] [abs]
.
 Calandra, M; Kolmogorov, AN; Curtarolo, S, Search for high Tc in layered structures: The case of LiB,
Physical Review B, vol. 75 no. 14
(April, 2007),
pp. 144506, American Physical Society (APS) [PhysRevB.75.144506], [doi] [abs]
.
 A. R. Harutyunyan and E. Mora and T. Tokune and K. Bolton and A. Rosen and A. Jiang and N. Awasthi and S. Curtarolo, Hidden features of the catalyst nanoparticles favorable for singlewalled carbon nanotube growth,
Applied Physics Letters, vol. 90 no. 16
(April, 2007) [abs]
.
 M. Calandra and A. N. Kolmogorov and S. Curtarolo, Search for high Tc in layered structures: The case of LiB,
Physical Review B, vol. 75 no. 14
(April, 2007) [abs]
.
 Duan, H; Ding, F; Rosén, A; Harutyunyan, AR; Curtarolo, S; Bolton, K, Size dependent melting mechanisms of iron nanoclusters,
Chemical Physics, vol. 333 no. 1
(March, 2007),
pp. 5762, Elsevier BV [005], [doi] [abs]
.
 H. M. Duan and F. Ding and A. Rosen and A. R. Harutyunyan and S. Curtarolo and K. Bolton, Size dependent melting mechanisms of iron nanoclusters,
Chemical Physics, vol. 333 no. 1
(March, 2007),
pp. 57  62 [abs]
.
 Setyawan, W; Diehl, RD; Ferralis, N; Cole, MW; Curtarolo, S, Noble gas films on a decagonal AlNiCo quasicrystal,
Journal of Physics. Condensed Matter : an Institute of Physics Journal, vol. 19 no. 1
(January, 2007),
pp. 016007016007, IOP Publishing [016007], [doi] [abs]
.
 Calandra, M; Kolmogorov, AN; Curtarolo, S, Quest for high Tc in layered structures: the case of LiB
(January, 2007) [0701199v1] [abs]
.
 W. Setyawan and R. D. Diehl and N. Ferralis and M. W. Cole and S. Curtarolo, Noble gas films on a decagonal AlNiCo quasicrystal,
Journal Of Physicscondensed Matter, vol. 19 no. 1
(January, 2007) [abs]
.
 Diehl, RD; Setyawan, W; Ferralis, N; Trasca, RA; Cole, MW; Curtarolo, S, Ordering of rare gas films on a decagonal AlNiCo quasicrystal,
Philosophical Magazine, vol. 87 no. 1821
(2007),
pp. 29732980 [abs]
.
 Duan, H; Ding, F; Harutyunyan, A; Tokune, T; Curtarolo, S; Bolton, K, H. Duan, F. Ding, A. Harutyunyan, T. Tokune, S. Curtarolo and K. Bolton,
European Journal of Physics D
(2007) .
 Harutyunyan, AR; Awasthi, N; Mora, E; Tokune, T; Jiang, A; Setyawan, W; Bolton, K; Curtarolo, S, The role of carbon solubility in Fe nanoclusters and implications on the growth of singlewalled carbon nanotubes,
Phys. Rev. Letters
(2007) .
 A. N. Kolmogorov and S. Curtarolo, Theoretical study of metal borides stability,
Physical Review B, vol. 74 no. 22
(December, 2006) [abs]
.
 Kolmogorov, AN; Curtarolo, S, Theoretical study of metal borides stability,
Physical Review B, vol. 74 no. 22
(December, 2006),
pp. 224507  1, American Physical Society (APS) [PhysRevB.74.224507], [doi] [abs]
.
 Setyawan, W; Ferralis, N; Diehl, RD; Cole, MW; Curtarolo, S, Xe films on a decagonal AlNiCo quasicrystalline surface,
Physical Review B, vol. 74 no. 12
(October, 2006),
pp. 125425  1, American Physical Society (APS) [PhysRevB.74.125425], [doi] [abs]
.
 Harutyunyan, AR; Mora, E; Tokune, T; Bolton, K; Curtarolo, S, FUEL 175Searching for the ideal catalyst features for the growth of carbon singlewalled nanotubes,
Abstracts of Papers of the American Chemical Society, vol. 232
(September, 2006),
pp. 1 pages, AMER CHEMICAL SOC [Gateway.cgi] .
 W. Setyawan and N. Ferralis and R. D. Diehl and M. W. Cole and S. Curtarolo, Xe films on a decagonal AlNiCo quasicrystalline surface,
Physical Review B, vol. 74 no. 12
(September, 2006) [abs]
.
 Pussi, K; Ferralis, N; Mihalkovic, M; Widom, M; Curtarolo, S; Gierer, M; Jenks, CJ; Canfield, P; Fisher, IR; Diehl, RD, Use of periodic approximants in a dynamical LEED study of the quasicrystalline tenfold surface of decagonal AlNiCo,
Physical Review B, vol. 73 no. 18
(May, 2006),
pp. 184203  1, American Physical Society (APS) [PhysRevB.73.184203], [doi] [abs]
.
 Kolmogorov, AN; Curtarolo, S, Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to Mg B2,
Physical Review B, vol. 73 no. 18
(May, 2006),
pp. 180501  1, American Physical Society (APS) [PhysRevB.73.180501], [doi] [abs]
.
 A. N. Kolmogorov and S. Curtarolo, Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to MgB2,
Physical Review B, vol. 73 no. 18
(May, 2006) [abs]
.
 K. Pussi and N. Ferralis and M. Mihalkovic and M. Widom and S. Curtarolo and M. Gierer and C. J. Jenks and P. Canfield and I. R. Fisher and R. D. Diehl, Use of periodic approximants in a dynamical LEED study of the quasicrystalline tenfold surface of decagonal AlNiCo,
Physical Review B, vol. 73 no. 18
(May, 2006) [abs]
.
 Ding, F; Rosán, A; Curtarolo, S; Bolton, K, Modeling the melting of supported clusters,
Applied Physics Letters, vol. 88 no. 13
(April, 2006),
pp. 133110133110, AIP Publishing [1.2187950], [doi] [abs]
.
 F. Ding and A. Rosen and S. Curtarolo and K. Bolton, Modeling the melting of supported clusters,
Applied Physics Letters, vol. 88 no. 13
(March, 2006) [abs]
.
 Diehl, RD; Ferralis, N; Pussi, K; Cole, MW; Setyawan, W; Curtarolo, S, The ordering of a Xe monolayer on quasicrystalline AlNiCo,
Philosophical Magazine, vol. 86 no. 68
(February, 2006),
pp. 863868, Informa UK Limited [14786430500227970], [doi] [abs]
.
 Ceder, G; Morgan, D; Fischer, C; Tibbetts, K; Curtarolo, S, Dataminingdriven quantum mechanics for the prediction of structure,
Mrs Bulletin, vol. 31 no. 12
(January, 2006),
pp. 981985, Cambridge University Press (CUP) [doi] [abs]
.
 R. D. Diehl and N. Ferralis and K. Pussi and M. W. Cole and W. Setyawan and S. Curtarolo, The ordering of a Xe monolayer on quasicrystalline AlNiCo,
Philosophical Magazine, vol. 86 no. 68
(2006),
pp. 863  868 [abs]
.
 Curtarolo, S; Setyawan, W; Ferralis, N; Diehl, RD; Cole, MW, Evolution of topological order in Xe films on a quasicrystal surface.,
Physical Review Letters, vol. 95 no. 13
(September, 2005),
pp. 136104 [16197154], [doi] [abs]
.
 Curtarolo, S; Kolmogorov, AN; Cocks, FH, Highthroughput ab initio analysis of the BiIn, BiMg, BiSb, InMg, InSb, and MgSb systems,
Calphad, vol. 29 no. 2
(June, 2005),
pp. 155161, Elsevier BV [003], [doi] [abs]
.
 Curtarolo, S; Morgan, D; Ceder, G, Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys,
Calphad, vol. 29 no. 3
(January, 2005),
pp. 163211, Elsevier BV [002], [doi] [abs]
.
 Morgan, D; Ceder, G; Curtarolo, S, Highthroughput and data mining with ab initio methods,
Measurement Science and Technology, vol. 16 no. 1
(January, 2005),
pp. 296301, IOP Publishing [039], [doi] [abs]
.
 Curtarolo, S; Cole, MW; Diehl, RD, Wetting transition behavior of Xe on Cs and Cs/graphite,
Physical Review. B, Condensed Matter, vol. 70 no. 11
(September, 2004),
pp. 11540311154035, American Physical Society (APS) [PhysRevB.70.115403], [doi] [abs]
.
 Wang, Y; Curtarolo, S; Jiang, C; Arroyave, R; Wang, T; Ceder, G; Chen, LQ; Liu, ZK, Ab initio lattice stability in comparison with CALPHAD lattice stability,
Calphad, vol. 28 no. 1
(March, 2004),
pp. 7990, Elsevier BV [002], [doi] [abs]
.
 Morgan, D; Ceder, G; Curtarolo, S, Computational crystal structure prediction with highthroughput Ab initio and data mining methods,
Jom, vol. 56 no. 11
(2004),
pp. 70 [abs]
.
 Morgan, D; Ceder, G; Curtarolo, S, Data mining approach to abinitio prediction of crystal structure,
Materials Research Society Symposium Proceedings, vol. 804
(December, 2003),
pp. 343348 [abs]
.
 Curtarolo, S; Morgan, D; Persson, K; Rodgers, J; Ceder, G, Predicting crystal structures with data mining of quantum calculations.,
Physical Review Letters, vol. 91 no. 13
(September, 2003),
pp. 135503 [14525315], [doi] [abs]
.
 Curtarolo, S; Ceder, G, Dynamics of an inhomogeneously coarse grained multiscale system.,
Physical Review Letters, vol. 88 no. 25 Pt 1
(June, 2002),
pp. 255504 [12097096], [doi] [abs]
.
 Curtarolo, S; Ceder, G, Dynamics and thermodynamics of a system with multiple length scales,
Materials Research Society Symposium Proceedings, vol. 731
(January, 2002),
pp. 914 [abs]
.
 Ancilotto, F; Curtarolo, S; Toigo, F; Cole, MW, Evidence concerning drying behavior of Ne near a Cs surface.,
Physical Review Letters, vol. 87 no. 20
(November, 2001),
pp. 206103 [11690490], [doi] [abs]
.
 Capobianco, AD; Midrio, M; Someda, CG; Curtarolo, S, Lossless tapers, Gaussian beams, freespace modes: standing waves versus throughflowing waves,
Optical and Quantum Electronics, vol. 32 no. 10
(October, 2000),
pp. 11611173 [A:1007046731793], [doi] [abs]
.
 Capobianco, AD; Midrio, M; Someda, CG; Curtarolo, S, Lossless tapers, Gaussian beams, freespace modes: Standing waves versus throughflowing waves,
Optical and Quantum Electronics, vol. 32 no. 10
(October, 2000),
pp. 11611173 [Gateway.cgi], [doi] [abs]
.
 CURTAROLO, S; BOJAN, MJ; STAN, G; COLE, MW; STEELE, WA, COMPUTER SIMULATION STUDIES OF WETTING ON HETEROGENEOUS SURFACES,
Adsorption Science and Technology
(April, 2000), World Scientific [9911328v2], [doi] [abs]
.
 Curtarolo, S; Stan, G; Bojan, MJ; Cole, MW; Steele, WA, Threshold criterion for wetting at the triple point,
Physical Review E Statistical, Nonlinear, and Soft Matter Physics, vol. 61 no. 2
(February, 2000),
pp. 16701675 [11046451], [doi] [abs]
.
 Stan, G; Bojan, MJ, Uptake of gases in bundles of carbon nanotubes,
Physical Review B, vol. 62 no. 3
(January, 2000),
pp. 21732180, American Physical Society (APS) [2173], [doi] [abs]
.
 Capobianco, AD; Corrias, S; Curtarolo, S; Someda, CG, Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its
Solution,
Proceedings of Jordan International Electrical and Electronic
Engineering Conference,Jieeec'98, April 27 29, 1998, Amman, Jordan
(December, 1999) [9912011v1] [abs]
.
 Capobianco, AD; Midrio, M; Someda, CG; Curtarolo, S, Lossless tapers, Gaussian beams, freespace modes: Standing waves versus throughflowing waves,
Smart Structures and Materials 2005: Active Materials: Behavior and Mechanics, vol. 3666
(January, 1999),
pp. 199206 [abs]
.
 Bojan, MJ; Stan, G; Curtarolo, S; Steele, WA; Cole, MW, Wetting transitions of Ne,
Physical Review E Statistical, Nonlinear, and Soft Matter Physics, vol. 59 no. 1
(January, 1999),
pp. 864873 [9808181v1], [doi] [abs]
.
 Curtarolo, S; Stan, G; Cole, MW; Bojan, MJ; Steele, WA, Computer simulations of the wetting properties of neon on heterogeneous surfaces,
Physical Review E Statistical, Nonlinear, and Soft Matter Physics, vol. 59 no. 4
(January, 1999),
pp. 44024407, American Physical Society (APS) [4402], [doi] [abs]
.
 Stan, G; Gatica, SM; Boninsegni, M; Curtarolo, S; Cole, MW, Atoms in nanotubes: Small dimensions and variable dimensionality,
American Journal of Physics, vol. 67 no. 12
(January, 1999),
pp. 11701176, American Association of Physics Teachers (AAPT) [1.19103], [doi] [abs]
.
 Curtarolo, S. and Stan, G. and Cole, M.W. and Bojan, M.J. and Steele, W.A., Computer simulations of the wetting properties of neon on heterogeneous surfaces,
Phys. Rev. E, Stat. Phys. Plasmas Fluids Relat. Interdiscip. Top. (USA), vol. 59 no. 4
(1999),
pp. 4402  7 [4402] [abs]
.

Preprints

 Isayev, O; Fourches, D; Muratov, EN; Oses, C; Curtarolo, S; Tropsha, A, Quantitative materials structureproperty relationships (QMSPR) modeling using novel electronic and structural descriptors,
Abstracts of Papers of the American Chemical Society, vol. 248
(August, 2014),
pp. 1 pages, AMER CHEMICAL SOC [Gateway.cgi] .
 Isayev, O; Fourches, D; Muratov, EN; Rasch, K; Curtarolo, S; Tropsha, A, Materials cartography: Navigating through chemical space using structural and electronic fingerprints,
Abstracts of Papers of the American Chemical Society, vol. 248
(August, 2014),
pp. 1 pages, AMER CHEMICAL SOC [Gateway.cgi] .
 Curtarolo, S, Distributed synergies for materials development: The aflowlib.org consortium,
Abstracts of Papers of the American Chemical Society, vol. 243
(March, 2012),
pp. 1 pages, AMER CHEMICAL SOC [Gateway.cgi] .
 Ceder, G; Curtarolo, S; Morgan, D; Rodgers, JR, First principles calculated databases for the prediction of intermetallic structure.,
Abstracts of Papers of the American Chemical Society, vol. 226
(September, 2003),
pp. U303U303 [Gateway.cgi] .

Chapter in Book

 Hosseinian, S; Fontes, DBMM; Butenko, S; Nardelli, MB; Fornari, M; Curtarolo, S, The maximum edge weight clique problem: Formulations and solution approaches,
in Springer Optimization and Its Applications, vol. 130
(January, 2017),
pp. 217237, Springer International Publishing [doi] [abs]
.