
Papers Published

 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 [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
(December, 2017),
pp. 314321 [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, vol. 29 no. 44
(November, 2017),
pp. 444003 [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 BaSnO 3 via Chemical Substitutions: The Role of Clustering in MixedValence Perovskites,
Chemistry of Materials
(November, 2017) [doi] .
 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 [doi] .
 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 [doi] .
 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 [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, AFLOW π: A minimalist approach to highthroughput ab initio calculations including the generation of tightbinding hamiltonians,
Computational Materials Science, vol. 136
(August, 2017),
pp. 7684 [doi] .
 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]
.
 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 [doi] .
 Nyshadham, C; Oses, C; Hansen, JE; Takeuchi, I; Curtarolo, S; Hart, GL, A computational highthroughput search for new ternary superalloys,
Acta Materialia, vol. 122
(January, 2017),
pp. 438447 [doi] .
 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 [doi] .
 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 Cu 50 Zr 50 metallic glass thin films,
Acta Materialia, vol. 121
(December, 2016),
pp. 6877 [doi] .
 van 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
(December, 2016) [doi] .
 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 [doi] .
 Pandey, SJ; Joshi, G; Wang, S; Curtarolo, S; Gaume, RM, Modeling the Thermoelectric Properties of Ti5O9MagnÃ©li Phase Ceramics,
Journal of Electronic Materials, vol. 45 no. 11
(November, 2016),
pp. 55265532 [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) [doi] .
 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 [doi] .
 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 [doi] .
 Rosenbrock, CW; Morgan, WS; Hart, GLW; Curtarolo, S; Forcade, RW, Numerical Algorithm for Pólya Enumeration Theorem,
Journal of Experimental Algorithmics, vol. 21 no. 1
(August, 2016),
pp. 117 [doi] .
 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) [doi] .
 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, vol. 18 no. 6
(February, 2016),
pp. 50055011 [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
(January, 2016),
pp. 12315 [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) [doi] .
 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 [doi] .
 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  Condensed Matter and Materials Physics, vol. 91 no. 24
(June, 2015) [doi] .
 Mehl, MJ; Finkenstadt, D; Dane, C; Hart, GLW; Curtarolo, S, Finding the stable structures of with an ab initio highthroughput approach,
Physical Review B  Condensed Matter and Materials Physics, vol. 91 no. 18
(May, 2015) [doi] .
 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 [doi] .
 Rost, CM; Sachet, E; Borman, T; Moballegh, A; Dickey, EC; Hou, D; Jones, JL; Curtarolo, S; Maria, JP, Entropystabilized oxides.,
Nature Communications, vol. 6
(January, 2015),
pp. 8485 [doi] [abs]
.
 Agapito, LA; Curtarolo, S; Buongiorno Nardelli, M, Reformulation of as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery,
Physical Review X, vol. 5 no. 1
(January, 2015) [doi] .
 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 SmB 6 thin films,
Applied Physics Letters, vol. 105 no. 22
(December, 2014),
pp. 222403222403 [doi] .
 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  Condensed Matter and Materials Physics, vol. 90 no. 17
(November, 2014) [doi] .
 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 [Gateway.cgi] .
 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
(May, 2012),
pp. 614619 [22581314], [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]
.
 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, vol. 23 no. 4
(January, 2011),
pp. 550554 [21254262], [doi] .
 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]
.
 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]
.
 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
(2011),
pp. 18 [doi] [abs]
.
 Mehl, MJ; Hart, GLW; Curtarolo, S, Density functional study of the L1_{0}αIrV transition in IrV and RhV,
Journal of Alloys and Compounds, vol. 509 no. 3
(2011),
pp. 560567 [doi] [abs]
.
 Shin, H; Karimi, M; Setyawan, W; Curtarolo, S; Diehl, RD, Ordering and growth of Xe films on the 10fold quasicrystalline approximant Al_{13}Co_{4}(100) surface,
Physical Review B  Condensed Matter and Materials Physics, vol. 84 no. 11
(2011) [doi] [abs]
.
 Taylor, RH; Curtarolo, S; Hart, GLW, Guiding the experimental discovery of magnesium alloys,
Physical Review B  Condensed Matter and Materials Physics, vol. 84 no. 8
(2011) [doi] [abs]
.
 Curtarolo, S; Setyawan, W; Diehl, RD, Gassurface interactions on quasicrystals,
Israel Journal of Chemistry, vol. 51 no. 1112
(2011),
pp. 13041313 [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
(2011) [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  Condensed Matter and Materials Physics, vol. 84 no. 21
(2011) [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]
.
 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]
.
 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]
.
 Taylor, RH; Curtarolo, S; Hart, GLW, Ordered magnesiumlithium alloys: Firstprinciples predictions,
Physical Review B  Condensed Matter and Materials Physics, vol. 81 no. 2
(2010) [repository], [doi] [abs]
.
 Chepulskii, RV; Butler, WH; Walle, AVD; Curtarolo, S, Surface segregation in nanoparticles from first principles: The case of FePt,
Scripta Materialia, vol. 62 no. 4
(2010),
pp. 179182 [doi] [abs]
.
 Levy, O; Hart, GLW; Curtarolo, S, Hafnium binary alloys from experiments and first principles,
Acta Materialia, vol. 58 no. 8
(2010),
pp. 28872897 [doi] [abs]
.
 Levy, O; Hart, GLW; Curtarolo, S, Structure maps for hcp metals from firstprinciples calculations,
Physical Review B  Condensed Matter and Materials Physics, vol. 81 no. 17
(2010) [repository], [doi] [abs]
.
 Setyawan, W; Curtarolo, S, Highthroughput electronic band structure calculations: Challenges and tools,
Computational Materials Science, vol. 49 no. 2
(2010),
pp. 299312 [doi] [abs]
.
 Chepulskii, RV; Curtarolo, S, First principles study of Ag, Au, and Cu surface segregation in FePtL 1_{0},
Applied Physics Letters, vol. 97 no. 22
(2010) [repository], [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
(2010),
pp. 1626 [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]
.
 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]
.
 Chepulskii, RV; Curtarolo, S, Calculation of solubility in titanium alloys from first principles,
Acta Materialia, vol. 57 no. 18
(2009),
pp. 53145323 [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
(2009),
pp. 29892996 [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
(2009),
pp. 115 [doi] [abs]
.
 Chepulskii, RV; Curtarolo, S, Firstprinciples solubilities of alkali and alkalineearth metals in MgB alloys,
Physical Review B  Condensed Matter and Materials Physics, vol. 79 no. 13
(2009) [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]
.
 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  Condensed Matter and Materials Physics, vol. 77 no. 11
(2008) [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  Condensed Matter and Materials Physics, vol. 78 no. 5
(2008) [doi] [abs]
.
 Diehl, RD; Setyawan, W; Curtarolo, S, Gas adsorption on quasicrystalline surfaces,
Journal of Physics: Condensed Matter, vol. 20 no. 31
(2008) [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  Condensed Matter and Materials Physics, vol. 78 no. 9
(2008) [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]
.
 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]
.
 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]
.
 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]
.
 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  Atomic, Molecular, Optical and Plasma Physics, vol. 43 no. 13
(2007),
pp. 185189 [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
(2007),
pp. 29732980 [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 [14786430701370843], [doi] [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
(2007),
pp. 5762 [005], [doi] [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; 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
(2007),
pp. 163120 [1.2730730], [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  Condensed Matter and Materials Physics, vol. 75 no. 20
(2007),
pp. 205426 [PhysRevB.75.205426], [doi] [abs]
.
 Calandra, M; Kolmogorov, AN; Curtarolo, S, Search for high Tc in layered structures: The case of LiB,
Physical Review B  Condensed Matter and Materials Physics, vol. 75 no. 14
(2007),
pp. 144506 [PhysRevB.75.144506], [doi] [abs]
.
 Setyawan, W; Diehl, RD; Ferralis, N; Cole, MW; Curtarolo, S, Noble gas films on a decagonal AlNiCo quasicrystal,
Journal of Physics: Condensed Matter, vol. 19 no. 1
(2007),
pp. 016007  [016007], [doi] [abs]
.
 A. N. Kolmogorov and S. Curtarolo, Theoretical study of metal borides stability,
Physical Review B, vol. 74 no. 22
(December, 2006) [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,
ACS National Meeting Book of Abstracts, vol. 232
(September, 2006) [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]
.
 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]
.
 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]
.
 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]
.
 Ding, F; Rosán, A; Curtarolo, S; Bolton, K, Modeling the melting of supported clusters,
Applied Physics Letters, vol. 88 no. 13
(2006),
pp. 133110  [1.2187950], [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  Condensed Matter and Materials Physics, vol. 73 no. 18
(2006),
pp. 180501  1 [PhysRevB.73.180501], [doi] [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  Condensed Matter and Materials Physics, vol. 73 no. 18
(2006),
pp. 184203  1 [PhysRevB.73.184203], [doi] [abs]
.
 Setyawan, W; Ferralis, N; Diehl, RD; Cole, MW; Curtarolo, S, Xe films on a decagonal AlNiCo quasicrystalline surface,
Physical Review B  Condensed Matter and Materials Physics, vol. 74 no. 12
(2006),
pp. 125425  1 [PhysRevB.74.125425], [doi] [abs]
.
 Ceder, G; Morgan, D; Fischer, C; Tibbetts, K; Curtarolo, S, Dataminingdriven quantum mechanics for the prediction of structure,
MRS bulletin / Materials Research Society, vol. 31 no. 12
(2006),
pp. 981985 [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
(2006),
pp. 863868 [14786430500227970], [doi] [abs]
.
 Kolmogorov, AN; Curtarolo, S, Theoretical study of metal borides stability,
Physical Review B  Condensed Matter and Materials Physics, vol. 74 no. 22
(2006),
pp. 224507  1 [PhysRevB.74.224507], [doi] [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: Computer Coupling of Phase Diagrams and Thermochemistry, vol. 29 no. 2
(2005),
pp. 155161 [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: Computer Coupling of Phase Diagrams and Thermochemistry, vol. 29 no. 3
(2005),
pp. 163211 [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
(2005),
pp. 296301 [039], [doi] [abs]
.
 Curtarolo, S; Cole, MW; Diehl, RD, Wetting transition behavior of Xe on Cs and Cs/graphite,
Physical Review B  Condensed Matter and Materials Physics, vol. 70 no. 11
(2004),
pp. 11540311154035 [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: Computer Coupling of Phase Diagrams and Thermochemistry, vol. 28 no. 1
(2004),
pp. 7990 [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]
.
 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
(January, 2003),
pp. 135503 [14525315], [doi] [abs]
.
 Morgan, D; Ceder, G; Curtarolo, S, Data mining approach to abinitio prediction of crystal structure,
Materials Research Society Symposium  Proceedings, vol. 804
(2003),
pp. 343348 [abs]
.
 Curtarolo, S; Ceder, G, Dynamics and thermodynamics of a system with multiple length scales,
Materials Research Society Symposium  Proceedings, vol. 731
(2002),
pp. 914 [abs]
.
 Curtarolo, S; Ceder, G, Dynamics of an inhomogeneously coarse grained multiscale system,
Physical Review Letters, vol. 88 no. 25 I
(2002),
pp. 25550412555044 [12097096], [doi] [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 [Gateway.cgi], [doi] [abs]
.
 Curtarolo, S; Stan, G; Bojan, MJ; Cole, MW; Steele, WA, Threshold criterion for wetting at the triple point,
Physical Review E  Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, vol. 61 no. 2
(February, 2000),
pp. 16701675 [11046451] [abs]
.
 Stan, G; Bojan, MJ; Curtarolo, S; Gatica, SM; Cole, MW, Uptake of gases in bundles of carbon nanotubes,
Physical Review B  Condensed Matter and Materials Physics, vol. 62 no. 3
(2000),
pp. 21732180 [2173] [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
(2000),
pp. 11611173 [A:1007046731793], [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 2729, 1998, Amman, Jordan
(December, 1999) [9912011v1] [abs]
.
 Curtarolo, S; Bojan, MJ; Stan, G; Cole, MW; Steele, WA, Computer simulation studies of wetting on heterogeneous surfaces,
Proceeding of 2nd Pacific Basin Conference on Adsorption Science
and Technology, May 1418 2000, Brisbane, Queensland, Australia
(November, 1999) [9911328v2] [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]
.
 Capobianco, AD; Midrio, M; Someda, CG; Curtarolo, S, Lossless tapers, Gaussian beams, freespace modes: Standing waves versus throughflowing waves,
Proceedings of SPIE  The International Society for Optical Engineering, vol. 3666
(1999),
pp. 199206 [abs]
.
 Bojan, MJ; Stan, G; Curtarolo, S; Steele, WA; Cole, MW, Wetting transitions of Ne,
Physical Review E  Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, vol. 59 no. 1
(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 Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, vol. 59 no. 4
(1999),
pp. 44024407 [4402] [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
(1999),
pp. 11701176 [1.19103] [abs]
.

Papers Accepted

 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] [abs]
.

Papers Submitted

 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) .

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,
ACS National Meeting Book of Abstracts, vol. 248
(August, 2014) [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,
ACS National Meeting Book of Abstracts, vol. 248
(August, 2014) [Gateway.cgi] .
 Curtarolo, S, Distributed synergies for materials development: The aflowlib.org consortium,
ACS National Meeting Book of Abstracts, vol. 243
(March, 2012) [Gateway.cgi] .
 Ceder, G; Curtarolo, S; Morgan, D; Rodgers, JR, First principles calculated databases for the prediction of intermetallic structure.,
ACS National Meeting Book of Abstracts, vol. 226
(September, 2003),
pp. U303U303 [Gateway.cgi] .