Publications

• 55. R. H. Taylor, S. Curtarolo, and G. L. H. Hart, Ordered Magnesium-Lithium Alloys: First-Principles Predictions, submitted to Phys. Rev. B (2009). [arxiv]
  
  
• 54. stub GS, place holder (13), stub (2009). [arxiv]
  
  
• NEW 53. O. Levy, Roman V. Chepulskii, G.L.W. Hart, and S. Curtarolo, The new face of rhodium alloys: revealing ordered structures from first principles), in press, Journal of the American Chemical Society (2009). [arxiv]
  
  
• 52. F. Cervantes-Sodi, G. Csany, A. C. Ferrari, and S. Curtarolo, Diffusion coefficient and size-induced viscosity of molten Fe nanoparticles, submitted (2009). [arxiv]
  
  
• 51. O. Levy, G.L.W. Hart, and S. Curtarolo, Hafnium binary alloys from experiments and first principles, submitted (2009). [arxiv]
  
  
• NEW 50. Roman V. Chepulskii, W. H. Butler, A. van de Walle, and Stefano Curtarolo, Surface segregation in nanoparticles from first principles: the case of FePt, Scripta Materialia 62, 179-182 (2010). [pdf] [doi]
  
  
  
• 49. O. Levy, G.L.W. Hart, and S. Curtarolo, TBA (ceht) , submitted (2009). [arxiv]
  
  
• 48. H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, Surface geometry of C₆₀ on Ag(111), Phys. Rev. Lett. 103, 056101 (2009). [pdf] [doi]
  Note. This paper was part of the Phys. Rev. Lett. Editor Suggestions for Volume 103.
  Viewpoint: G. Held, Nanospheres on a silver plate, Physics 2, 64 (2009). [pdf] [doi]
  Cover: Cover for Phys. Rev. Lett. Volume 103, Issue 5 (2009) [pdf]
  
  
  
  
• 47. R. V. Chepulskii and S. Curtarolo, Calculation of solubility in titanium alloys from first-principles, Acta Materialia 57, 5314 (2009). [pdf] [doi]
  
  
• 46. W. Setyawan, R. M. Gaume, R. S. Feigelson, and S. Curtarolo, Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials, IEEE Trans. Nucl. Sci. 56, 2989 (2009). [pdf] [doi]
  
  
• 45. S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, Thermopower of molecular junctions, Nanoletters 9, 1011 (2009). [pdf] [doi]
  
  
• 44. W. Setyawan, R. D. Diehl, and S. Curtarolo, Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces, Phys. Rev. Lett. 102, 055501 (2009). [pdf] [epaps] [doi]
  
  
• 43. R. D. Diehl, W. Setyawan, and S. Curtarolo, Gas Adsorption on Quasicrystalline Surfaces, J. Phys.: Condens. Matter 20, 314007 (2008). [pdf] [doi]
  
  
• 42. S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, A. R. Harutyunyan, Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite, Proceedings of Computer Simulation Studies in Condensed Matter Physics XXI, Eds. D. P. Landau, S. P. Lewis and H.-B. Schuttler, (Springer, Berline, Heidelberg, 2008). In press. [pdf]
  
  
• 41. R. V. Chepulskii and Stefano Curtarolo, First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys, Phys. Rev. B 79, 134203 (2009). [pdf] [doi]
  Note. This paper was part of the Phys. Rev. B Editor Suggestions for Volume 79.
  
  
• 40. K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Rosen, A. R. Harutyunyan, and S. Curtarolo, Computational studies of catalytic particles for carbon nanotube growth, J. Comput. Theor. Nanosci. 6, 1-15 (2009). [pdf] [doi]
  
  
• 39. S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, and A. R. Harutyunyan, Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth, Phys. Rev. B, 78, 054105 (2008). [pdf] [doi]
  
  
• 38. A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, Computational study of the thermal behavior of iron clusters on a porous substrate, Phys. Rev. B 77, 115450 (2008). [pdf] [doi]
  
  
• 37. A. N. Kolmogorov, M. Calandra, and S. Curtarolo, Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors, Phys. Rev. B 78, 094520 (2008). [pdf] [doi]
  
  
• 36. A. R. Harutyunyan, N. Awasthi, E. Mora, T. Tokune, A. Jiang, W. Setyawan, K. Bolton, and S. Curtarolo, Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes, Phys. Rev. Lett. 100, 195502 (2008). [pdf] [doi]
  
  
• 35. H. Duan, A. Rosén, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth, J. Nanosci. Nanotechnol. 8, 6170-6177 (2008). [pdf] [doi]
  
  
• 34. A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Börjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles, Phys. Rev. B 75, 205426 (2007). [pdf] [doi]
  
  
• 33. M. Calandra, A. N. Kolmogorov, and S. Curtarolo, Search for high Tc in layered structures: The case of LiB, Phys. Rev. B 75, 144506 (2007). [pdf] [doi]
  
  
• 32. R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal, Phil. Mag. 87, 2973 (2007). [pdf] [doi]
  
  
• 31. H. Duan, F. Ding, A. Rosén, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, Size dependent melting mechanisms of iron nanoclusters, Chemical Physics 333, 57-62 (2007). [pdf] [doi]
  
  
• 30. H. Duan, F. Ding, A. Harutyunyan, T. Tokune, S. Curtarolo and K. Bolton, Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study, Eur. Phys. J. D 43, 185 (2007). [pdf] [doi]
  
  
• 29. A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Rosén, A. Jiang, N. Awasthi, and S. Curtarolo, Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth, Appl. Phys. Lett. 90, 163120 (2007). [pdf] [suppl] [doi]
  
  
• 28. W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces, J. Phys.: Condens. Matter 19, 016007 (2007). [pdf] [doi]
  Note.
  This paper was selected in ``IOP Select'' based on one of more of the following criteria:
  1) substantial advances or significant breakthroughs,
  2) high degree of novelty, and
  3) significant impact on future research.
  
  
• 27. G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, Data-mining driven quantum mechanics for the prediction of structure, MRS Bulletin 31, 981 (2006). [pdf]
  
  
• 26. A. N. Kolmogorov and S. Curtarolo, Theoretical study of metal borides stability, Phys. Rev. B 74, 224507 (2006). [pdf] [doi]
  
  
• 25. K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co, Phys. Rev. B 73, 184203 (2006). [pdf] [doi]
  
  
• 24. F. Ding, A. Rosen, S. Curtarolo, and K. Bolton, Modeling the Melting of Supported Clusters, Appl. Phys. Lett. 88(13), 133110 (2006). [pdf] [doi]
  
  
• 23. W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, Xe films on a decagonal Al-Ni-Co quasicrystal surface, Phys. Rev. B 74, 125425 (2006). [pdf] [doi]
  
  
• 22. R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface, Phil. Mag. 86, 863-868 (2006). [pdf] [doi]
  
  
• 21. A. N. Kolmogorov and S. Curtarolo, Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB2, Phys. Rev. B 73, 180501(R) (2006). [pdf] [doi]
  
  
• 20. S. Curtarolo, D. Morgan, and G. Ceder, Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys, Calphad 29, 163-211 (2005). [pdf] [doi]
  Awards:
  Best paper published in 2005 in Calphad, awarded in 2006.
  Most downloaded article of Calphad for the period October - December 2005.
  
  
• 19. S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems, Calphad 29, 155-161 (2005). [pdf] [doi]
  
  
• 18. S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, M. W. Cole, Evolution of order in Xe films on a quasicrystal surface, Phys. Rev. Lett. 95, 136104 (2005). [pdf], [epaps] [doi]
  
  
• 17. D. Morgan, G. Ceder, and S. Curtarolo, High-Throughput and Data Mining with Ab-Initio Methods, Invited article for Journal Measurement Science & Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. 16, 296-301 (2005). [pdf] [doi]
  
  
• 16. S. Curtarolo, M. W. Cole, and R. D. Diehl, Wetting behavior of Xe on Cs and Cs/graphite, Phys. Rev. B 70, 115403 (2004). [pdf] [doi]
  
  
• 15. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability, Calphad 28, 79-90 (2004). [pdf] [doi]
  
  
• 14. D. Morgan, G. Ceder, and S. Curtarolo, Data Mining Approach to Ab-Initio Prediction of Crystal Structure, MRS Proceedings Volume 804, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. [pdf]
  
  
• 13. S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, Predicting Crystal Structures with Data Mining of Quantum Calculations, Phys. Rev. Lett. 91, 135503 (2003). [pdf] [doi]
  
  
• 12. S. Curtarolo, and G. Ceder, Dynamics of an Inhomogeneously Coarse Grained Multiscale System, Phys. Rev. Lett. 88, 255504 (2002). [pdf] [doi]
  
  
• 11. S. Curtarolo, and G. Ceder, Dynamics and thermodynamics of a system with multiple length scales, MRS Proceedings Volume 731, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. [pdf]
  
  
• 10. F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure, Phys. Rev. Lett. 87, 206103 (2001). [pdf] [doi]
  
  
• 9. G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, Uptake of gases in bundles of carbon nanotubes, Phys. Rev. B 62, 2173 (2000). [pdf] [doi]
  
  
• 8. S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A Steele, Computer simulation studies of wetting on heterogeneous surfaces, Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. [pdf]
  
  
• 7. S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, Threshold for wetting at the triple point, Phys. Rev. E 61, 1670-1675, (2000). [pdf] [doi]
  
  
• 6. G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, Atoms in nanotubes: small dimension and variable dimensionality, Am. J. Phys. 67, 1170-1177, (1999). [pdf] [doi]
  
  
• 5. S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces, Phys. Rev. E 59, 4402-4407, (1999). [pdf] [doi]
  
  
• 4. M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, Wetting transitions of Ne, Phys. Rev. E 59, 864-873, (1999). [pdf] [doi]
  
  
• 3. A. D. Capobianco, M. Midrio, C. G. Someda, S. Curtarolo, Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves, Optical and Quantum Electronics 32 (10), 1161-1173 (2000). [pdf] [doi]
  
  
• 2. A. D. Capobianco, M. Midrio, C. G. Someda, S. Curtarolo, Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves, Proc. SPIE 3666, 199-206, (1999). [pdf]
  
  
• 1. A. D. Capobianco, S. Corrias, S. Curtarolo, C. G. Someda, Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution, Proc. JIEEEC '98, Amman - Jordan, April, 1998. [pdf]
  
  

Posters (incomplete list, just the recent ones)

• S. Curtarolo and A. N. Kolmogorov, First principles search for new superconducting materials 19th Annual Workshop on Recent Developments in Electronic Structure Methods, North Carolina State University, Raleigh, North Carolina, USA, 13-15 June, 2007. [pdf] [ppt]
  
  
• A. R. Harutyunyan, E. Mora, K. Bolton, S. Curtarolo, and T. Tokune, Searching for the ideal catalyst features for the growth of carbon single-walled nanotubes, American Chemical Society Meering, 2006. [pdf] [ppt]
  
  
• S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, Evolution of noble gas films on a decagonal Al-Ni-Co quasicrystal studied with Grand Canonical Monte Carlo, The Material world Network, XV International Materials Research Congress, Cancun, Mexico, August 20-24, 2006. [pdf] [ppt]
  
  
• S. Curtarolo, N. Awasthi, A. Jiang, A. Kolmogorov, E. Mora, T. Tokune, A. Harutyunyan, A. Rosen, and K. Bolton, The effects of oxide substrate (Al2O3, SiO2) on phase diagrams for Fe-C nanoparticles. Ab initio and Molecular Dynamics Studies, The Material world Network, XV International Materials Research Congress, Cancun, Mexico, August 20-24, 2006. [pdf] [ppt]
  
  
• S. Curtarolo, N. Awasthi, A. Jiang, A. Kolmogorov, E. Mora, T. Tokune, A. R. Harutyunyan, A. Rosen, and K. Bolton, Molecular dynamics studies of phase diagrams for Fe-C nanoparticles adsorbed on oxide substrates, NT06: Seventh International Conference on the Science and Application of Nanotubes, Nagano, Japan, June 18 - 23, 2006. [pdf] [ppt]
  
  

Patents

• G. Ceder, C. Fischer, K. Tibbetts, D. Morgan, and S. Curtarolo, Systems and Methods for predicting materials properties, US Patent #7292958 (2007). [pdf]

Theses

• 4. S. Curtarolo, Coarse-Graining and Data Mining Approaches to the Prediction of Structures and their Dynamics,
  Ph.D., Massachusetts Institute of Technology (2003). [pdf]
  
• 3. S. Curtarolo, Adsorption Problems investigated with Computer Simulation,
  M.S., Pennsylvania State University (1999). [pdf]
  
• 2. S. Curtarolo, Influenza della rugosita' sul prewetting di Neon su Magnesio,
  Laurea in Fisica, Universita` di Padova (1998). [pdf] (in Italian).
  
• 1. S. Curtarolo, Approccio analitico e numerico allo studio degli adattatori dielettrici,
  Laurea in Ingegneria Elettronica, Universita` di Padova (1995). [pdf, not available] (in Italian).