Stefano Curtarolo, Ph.D.

Thomas Lord Department of Mechanical Engineering and Materials Science

Edmund T. Pratt Jr. School Distinguished Professor of Mechanical Engineering and Materials Science

Stefano Curtarolo, Ph.D. Profile Photo

Research Interests

Artificial Intelligence Materials Science; Autonomous Materials Design; Computational materials science; High-Entropy Disordered Systems; Materials for Energy Applications; Materials for Aerospace Applications. Prof. Curtarolo multidisciplinary research makes use of state-of-the-art techniques from fields like materials science, chemistry, physics, quantum mechanics, mathematics and computer science.

Bio

RESEARCH FIELDS

Artificial Intelligence Materials Science
Autonomous Materials Design
Computational Materials Science
High-Entropy Disordered and Amorphous Systems
Materials for Energy Applications
Materials for Aerospace Applications
Materials for Deep Space Exploration

The research is multidisciplinary and makes use of state of the art techniques from fields like materials science, chemistry, physics, quantum mechanics, mathematics and computer science.

Education

M.S. University of Padua (Italy), 1995
M.S. University of Padua (Italy), 1998
M.S. Pennsylvania State University, 1999
Sc.D. Massachusetts Institute of Technology, 2003

Positions

Edmund T. Pratt Jr. School Distinguished Professor of Mechanical Engineering and Materials Science
Professor in the Thomas Lord Department of Mechanical Engineering and Materials Science
Director of the Center for Extreme Materials
Professor in the Department of Electrical and Computer Engineering
Professor in the Department of Physics

Awards, Honors, and Distinctions

High Performance, Computing Modernization Program Flagship Award. DOD-HPC. 2021
Clarivate Analytics Highly Cited Researcher. Clarivate Analytics. 2021
Distinguished Visiting Professorship. Max-Plank Society, Fritz-Haber Instittue, Berlin. 2018
Friedrich Wilhelm Bessel Research Award. Alexander von Humboldt-Foundation. 2016
DOD-MURI Award, The Science of Entropy Stabilized Ultra-High Temperature Materials. Duke University, NCSU, UCSD, UVA. 2015
Fellow. American Physical Society. 2013
Stansell Distinguished Research Award. Duke University. 2013
DOD-MURI Award, Topological decompositions and spectral sampling algorithms for elements substitution in critical technologies. Duke University, UMD, UNT, CMU, BYU. 2013
NSF Early CAREER Award. National Science Foundation. 2008
Best Paper Award. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry). 2008
MRS Silver Medal Graduate Student Award. Materials Research Society. 2008
ONR Young Investigator Program Award. Office of Naval Research. 2008
Presidential Early Career Awards for Scientists and Engineers. President of the United States of America. 2007
Faculty Early Career Development (CAREER) Program. National Science Foundation. 2007

Courses Taught

PHYSICS 791: Special Readings
ME 592: Research Independent Study in Mechanical Engineering or Material Science
ME 555: Advanced Topics in Mechanical Engineering
ME 221L: Structure and Properties of Solids
EGR 95FS: First Year seminar in Focus
EGR 101L: Engineering Design and Communication

Publications

Eckert H, Kube SA, Divilov S, Guest A, Zettel AC, Hicks D, et al. Soliquidy: a descriptor for atomic geometrical confusion (Accepted). Npj Computational Materials. 2025 Dec 1;11(1).
Filipoviu0107 S, Fahrenholtz WG, Hilmas GE, Obradoviu0107 N, Curtarolo S. Synergystic properties of dual phase (Hf,Ti,Zr)B2u2013(Hf,Ti,Zr)C ceramics (Accepted). Journal of the European Ceramic Society. 2025 Sep 1;45(12).
Du2019Amico P, Catellani A, Ruini A, Curtarolo S, Fornari M, Buongiorno Nardelli M, et al. Magnetic transparent conductors for spintronic applications. Acta Materialia. 2025 May 1;289.
Lund ET, Sohn S, van de Walle A, Curtarolo S, Hofmann D, Schroers J. Tension-compression asymmetry of shear band stability in bulk metallic glasses. Materialia. 2025 May 1;40.
Daigle SE, Curtarolo S, Fahrenholtz WG, Maria JP, Wolfe DE, Zurek E, et al. Interfacial defect properties of high-entropy carbides: Stacking faults, Shockley partial dislocations, and a new Evans-Polanyi-Semenov relation. Physical Review Materials. 2025 May 1;9(5).
Smith SM, Fahrenholtz WG, Hilmas GE, Curtarolo S. Intermediate stage densification kinetics of high-entropy ceramics during spark plasma sintering. Journal of the European Ceramic Society. 2025 May 1;45(5).
McIlwaine NS, Rios NOM, Zurek E, Brenner DW, Fahrenholtz WG, Curtarolo S, et al. Bipolar HiPIMS kick-pulse for high hardness in high-entropy boride thin films. Journal of the American Ceramic Society. 2025 Mar 1;108(3).
Hassan R, Fahrenholtz WG, Hilmas GE, Curtarolo S. Synergistic hardening in a dual phase high-entropy (Hf,Nb,Ta,Ti,Zr)Cu2013(Hf,Nb,Ta,Ti,Zr)B2 ultra-high temperature ceramic. Journal of the American Ceramic Society. 2025 Feb 1;108(2).
Vecchio K, Curtarolo S, Kaufmann K, Harrington TJ, Oses C, Toher C. Corrigendum to u201cFermi energy engineering of enhanced plasticity in high-entropy carbidesu201d [Acta Materialia, 276 (2024) 120117] (Acta Materialia (2024) 276, (S1359645424004683), (10.1016/j.actamat.2024.120117)). Acta Materialia. 2025 Jan 1;282.
Smith SM, Gilli N, Fahrenholtz WG, Hilmas GE, Garcu00eda-Gonzu00e1lez S, Jimu00e9nez-Piquu00e9 E, et al. Dual-phase ceramics based on multi-cation boride and carbide: Investigations at the nanoscale. Journal of Materiomics. 2025 Jan 1;11(1).
Roberts J, Rijal B, Divilov S, Maria JP, Fahrenholtz WG, Wolfe DE, et al. Machine learned interatomic potentials for ternary carbides trained on the AFLOW database. Npj Computational Materials. 2024 Dec 1;10(1).
Filipoviu0107 S, Smith SM, Hilmas G, Fahrenholtz W, Obradoviu0107 N, Curtarolo S. Synthesis and properties of (Hf,Mo,Ti,W,Zr)B2u2013(Hf,Mo,Ti,W,Zr)C dual phase ceramics. Journal of the European Ceramic Society. 2024 Nov 1;44(14).
Vecchio K, Curtarolo S, Kaufmann K, Harrington TJ, Oses C, Toher C. Fermi energy engineering of enhanced plasticity in high-entropy carbides. Acta Materialia. 2024 Sep 1;276.
Brune PM, Hilmas GE, Fahrenholtz WG, Watts JL, Curtarolo S. Thermal and electrical properties of single-phase high entropy carbide ceramics. Journal of the American Ceramic Society. 2024 Sep 1;107(9):5893u2013902.
Wang Y, Curtarolo S, Jiang C, Arroyave R, Wang T, Ceder G, et al. Ab initio lattice stability in comparison with CALPHAD lattice stability. In: Zentropy Tools Modelling and Applications. 2024. p. 73u201396.
Evans ML, Bergsma J, Merkys A, Andersen CW, Andersson OB, Beltru00e1n D, et al. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital discovery. 2024 Aug;3(8):1509u201333.
Filipovic S, Obradovic N, Hilmas GE, Fahrenholtz WG, Brenner DW, Maria JP, et al. A super-hard high entropy boride containing Hf, Mo, Ti, V, and W. Journal of the American Ceramic Society. 2024 Jul 1;107(7):4430u20135.
Smith SM, Fahrenholtz WG, Hilmas GE, Curtarolo S. Thermodynamic analysis of metal segregation in dual phase high entropy ceramics. Journal of Materiomics. 2024 Jul 1;10(4):889u201395.
Toher C, Curtarolo S. AFLOW for Alloys. Journal of Phase Equilibria and Diffusion. 2024 Jun 1;45(3):219u201327.
Eckert H, Divilov S, Mehl MJ, Hicks D, Zettel AC, Esters M, et al. The AFLOW library of crystallographic prototypes: Part 4. Computational Materials Science. 2024 May 1;240.
Brune PM, Hilmas GE, Fahrenholtz WG, Watts JL, Ryan CJ, DeSalle CM, et al. Hardness of single phase high entropy carbide ceramics with different compositions. Journal of Applied Physics. 2024 Apr 28;135(16).
Peters AB, Zhang D, Chen S, Ott C, Oses C, Curtarolo S, et al. Materials design for hypersonics. Nature communications. 2024 Apr;15(1):3328.
Barnowsky T, Curtarolo S, Krasheninnikov AV, Heine T, Friedrich R. Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation. Nano letters. 2024 Apr;24(13):3874u201381.
Divilov S, Eckert H, Toher C, Friedrich R, Zettel AC, Brenner DW, et al. A priori procedure to establish spinodal decomposition in alloys. Acta Materialia. 2024 Mar 1;266.
Chen H, Samanta S, Zhu S, Eckert H, Schroers J, Curtarolo S, et al. Bayesian active machine learning for Cluster expansion construction. Computational Materials Science. 2024 Jan 5;231.
Divilov S, Eckert H, Hicks D, Oses C, Toher C, Friedrich R, et al. Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery. Nature. 2024 Jan;625(7993):66u201373.
Friedrich R, Curtarolo S. AFLOW-CCE for the thermodynamics of ionic materials. The Journal of chemical physics. 2024 Jan;160(4):042501.
Zhu S, Schroers J, Curtarolo S, Eckert H, van de Walle A. Special glass structures for first principles studies of bulk metallic glasses. Acta Materialia. 2024 Jan 1;262.
Ghiringhelli LM, Baldauf C, Bereau T, Brockhauser S, Carbogno C, Chamanara J, et al. Shared metadata for data-centric materials science. Scientific data. 2023 Sep;10(1):626.
Feng L, Fahrenholtz WG, Hilmas GE, Curtarolo S. Boro/carbothermal reduction co-synthesis of dual-phase high-entropy boride-carbide ceramics. Journal of the European Ceramic Society. 2023 Jun 1;43(6):2708u201312.
Toher C, Ridley MJ, Tomko KQ, Olson DH, Curtarolo S, Hopkins PE, et al. Design rules for the thermal and elastic properties of rare-earth disilicates. Materialia. 2023 May 1;28.
Wolfe DE, DeSalle CM, Ryan CJ, Slapikas RE, Sweny RT, Crealese RJ, et al. Influence of processing on the microstructural evolution and multiscale hardness in titanium carbonitrides (TiCN) produced via field assisted sintering technology. Materialia. 2023 Mar 1;27.
Esters M, Smolyanyuk A, Oses C, Hicks D, Divilov S, Eckert H, et al. QH-POCC: Taming tiling entropy in thermal expansion calculations of disordered materials. Acta Materialia. 2023 Feb 15;245.
Oses C, Esters M, Hicks D, Divilov S, Eckert H, Friedrich R, et al. aflow++: A C++ framework for autonomous materials design. Computational Materials Science. 2023 Jan 25;217.
Esters M, Oses C, Divilov S, Eckert H, Friedrich R, Hicks D, et al. aflow.org: A web ecosystem of databases, software and tools. Computational Materials Science. 2023 Jan 5;216.
Calzolari A, Oses C, Toher C, Esters M, Campilongo X, Stepanoff SP, et al. Plasmonic high-entropy carbides. Nature communications. 2022 Oct;13(1):5993.
Wang X, Proserpio DM, Oses C, Toher C, Curtarolo S, Zurek E. The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure. Angewandte Chemie (International ed in English). 2022 Aug;61(32):e202205129.
Kulik HJ, Hammerschmidt T, Schmidt J, Botti S, Marques MAL, Boley M, et al. Roadmap on Machine learning in electronic structure. Electronic Structure. 2022 Jun 1;4(2).
Supka A, Mecholsky NA, Buongiorno Nardelli M, Curtarolo S, Fornari M. Two-Layer High-Throughput: Effective Mass Calculations Including Warping. Engineering. 2022 Mar 1;10:74u201380.
Kusne AG, McDannald A, DeCost B, Oses C, Toher C, Curtarolo S, et al. Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping. Frontiers in Physics. 2022 Feb 16;10.
Toher C, Oses C, Esters M, Hicks D, Kotsonis GN, Rost CM, et al. High-entropy ceramics: Propelling applications through disorder. MRS Bulletin. 2022 Feb 1;47(2):194u2013202.
Friedrich R, Ghorbani-Asl M, Curtarolo S, Krasheninnikov AV. Data-Driven Quest for Two-Dimensional Non-van der Waals Materials. Nano letters. 2022 Feb;22(3):989u201397.
Hong QJ, Schroers J, Hofmann D, Curtarolo S, Asta M, van de Walle A. Theoretical prediction of high melting temperature for a Mou2013Ruu2013Tau2013W HCP multiprincipal element alloy. Npj Computational Materials. 2021 Dec 1;7(1).
Hicks D, Toher C, Ford DC, Rose F, Santo CD, Levy O, et al. AFLOW-XtalFinder: a reliable choice to identify crystalline prototype. Npj Computational Materials. 2021 Dec 1;7(1).
Mota RMO, Lund ET, Sohn S, Browne DJ, Hofmann DC, Curtarolo S, et al. Enhancing ductility in bulk metallic glasses by straining during cooling. Communications Materials. 2021 Dec 1;2(1).
Cerasoli FT, Supka AR, Jayaraj A, Costa M, Siloi I, Su0142awiu0144ska J, et al. Advanced modeling of materials with PAOFLOW 2.0: New features and software design. Computational Materials Science. 2021 Dec 1;200.
Hicks D, Mehl MJ, Esters M, Oses C, Levy O, Hart GLW, et al. The AFLOW Library of Crystallographic Prototypes: Part 3. Computational Materials Science. 2021 Nov 1;199.
Hossain MD, Borman T, Oses C, Esters M, Toher C, Feng L, et al. Entropy Landscaping of High-Entropy Carbides. Advanced materials (Deerfield Beach, Fla). 2021 Oct;33(42):e2102904.
Esters M, Oses C, Hicks D, Mehl MJ, Jahnu00e1tek M, Hossain MD, et al. Settling the matter of the role of vibrations in the stability of high-entropy carbides. Nature communications. 2021 Sep;12(1):5747.
Hossain MD, Borman T, Kumar A, Chen X, Khosravani A, Kalidindi SR, et al. Carbon stoichiometry and mechanical properties of high entropy carbides. Acta Materialia. 2021 Aug 15;215.
Hart GLW, Mueller T, Toher C, Curtarolo S. Machine learning for alloys. Nature Reviews Materials. 2021 Aug 1;6(8):730u201355.
Andersen CW, Armiento R, Blokhin E, Conduit GJ, Dwaraknath S, Evans ML, et al. OPTIMADE, an API for exchanging materials data. Scientific data. 2021 Aug;8(1):217.
Mehl MJ, Ronquillo M, Hicks D, Esters M, Oses C, Friedrich R, et al. Tin-pest problem as a test of density functionals using high-throughput calculations. Physical Review Materials. 2021 Aug 1;5(8).
Friedrich R, Esters M, Oses C, Ki S, Brenner MJ, Hicks D, et al. Automated coordination corrected enthalpies with AFLOW-CCE. Physical Review Materials. 2021 Apr 1;5(4).
Veremyev A, Liyanage L, Fornari M, Boginski V, Curtarolo S, Butenko S, et al. Networks of materials: Construction and structural analysis. Aiche Journal. 2021 Mar 1;67(3).
Kaufmann K, Maryanovsky D, Mellor WM, Zhu C, Rosengarten AS, Harrington TJ, et al. Discovery of high-entropy ceramics via machine learning. Npj Computational Materials. 2020 Dec 1;6(1).
Wang H, Gopal P, Picozzi S, Curtarolo S, Buongiorno Nardelli M, Su0142awiu0144ska J. Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe. Npj Computational Materials. 2020 Dec 1;6(1).
Van Roekeghem A, Carrete J, Curtarolo S, Mingo N. High-throughput study of the static dielectric constant at high temperatures in oxide and fluoride cubic perovskites. Physical Review Materials. 2020 Nov 13;4(11).
Kusne AG, Yu H, Wu C, Zhang H, Hattrick-Simpers J, DeCost B, et al. On-the-fly closed-loop materials discovery via Bayesian active learning. Nature communications. 2020 Nov;11(1):5966.
Eidelstein E, Barzilai S, Curtarolo S, Levy O. First Principles Investigation of Cold Curves of Metals. Israel Journal of Chemistry. 2020 Aug 1;60(8u20139):897u2013904.
Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, et al. Correction: QSAR without borders. Chemical Society reviews. 2020 Jun;49(11):3716.
Oses C, Toher C, Curtarolo S. High-entropy ceramics. Nature Reviews Materials. 2020 Apr 1;5(4):295u2013309.
Calzolari A, Pavan B, Curtarolo S, Buongiorno Nardelli M, Fornari M. Vibrational spectral fingerprinting for chemical recognition of biominerals. Chemphyschemu202f: a European journal of chemical physics and physical chemistry. 2020 Apr;21(8):770u20138.
Liyanage LSI, Su0142awiu0144ska J, Gopal P, Curtarolo S, Fornari M, Buongiorno Nardelli M. High-Throughput Computational Search for Half-Metallic Oxides. Molecules (Basel, Switzerland). 2020 Apr;25(9):E2010.
Sanvito S, u017dic M, Nelson J, Archer T, Oses C, Curtarolo S. Machine Learning and High-Throughput Approaches to Magnetism. In: Handbook of Materials Modeling Applications Current and Emerging Materials Second Edition. 2020. p. 351u201373.
Su0142awiu0144ska J, Cerasoli FT, Gopal P, Costa M, Curtarolo S, Buongiorno Nardelli M. Ultrathin SnTe films as a route towards all-in-one spintronics devices. 2d Materials. 2020 Jan 1;7(2).
Lenz MO, Purcell TAR, Hicks D, Curtarolo S, Scheffler M, Carbogno C. Parametrically constrained geometry relaxations for high-throughput materials science. Npj Computational Materials. 2019 Dec 1;5(1).
Toher C, Oses C, Hicks D, Curtarolo S. Unavoidable disorder and entropy in multi-component systems. Npj Computational Materials. 2019 Dec 1;5(1).
Avery P, Wang X, Oses C, Gossett E, Proserpio DM, Toher C, et al. Predicting superhard materials via a machine learning informed evolutionary structure search. Npj Computational Materials. 2019 Dec 1;5(1).
Friedrich R, Usanmaz D, Oses C, Supka A, Fornari M, Buongiorno Nardelli M, et al. Coordination corrected ab initio formation enthalpies. Npj Computational Materials. 2019 Dec 1;5(1).
Siloi I, Gopal P, Curtarolo S, Nardelli MB, Vaqueiro P, Fornari M. Thermoelectric Properties of Minerals with the Mawsonite Structure. ACS Applied Energy Materials. 2019 Nov 25;2(11):8068u201378.
Gusmu00e3o MSS, Gopal P, Siloi I, Curtarolo S, Fornari M, Nardelli MB. Mechanical Properties of Chemically Modified Clay. Scientific reports. 2019 Sep;9(1):13698.
Ford DC, Hicks D, Oses C, Toher C, Curtarolo S. Metallic glasses for biodegradable implants. Acta Materialia. 2019 Sep 1;176:297u2013305.
Nath P, Usanmaz D, Hicks D, Oses C, Fornari M, Buongiorno Nardelli M, et al. AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids. Physical Review Materials. 2019 Jul 8;3(7).
Hicks D, Mehl MJ, Gossett E, Toher C, Levy O, Hanson RM, et al. The AFLOW Library of Crystallographic Prototypes: Part 2. Computational Materials Science. 2019 Apr 15;161:S1u20131011.
Avery P, Toher C, Curtarolo S, Zurek E. XTALOPT Version r12: An open-source evolutionary algorithm for crystal structure prediction. Computer Physics Communications. 2019 Apr 1;237:274u20135.
Harrington TJ, Gild J, Sarker P, Toher C, Rost CM, Dippo OF, et al. Phase stability and mechanical properties of novel high entropy transition metal carbides. Acta Materialia. 2019 Mar 1;166:271u201380.
Su0142awiu0144ska J, Cerasoli FT, Wang H, Postorino S, Supka A, Curtarolo S, et al. Giant spin Hall effect in two-dimensional monochalcogenides. 2d Materials. 2019 Feb 8;6(2).
Alberi K, Nardelli MB, Zakutayev A, Mitas L, Curtarolo S, Jain A, et al. The 2019 materials by design roadmap. Journal of Physics D Applied Physics. 2019 Jan 2;52(1).
Oses C, Gossett E, Hicks D, Rose F, Mehl MJ, Perim E, et al. AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. Journal of chemical information and modeling. 2018 Dec;58(12):2477u201390.
Stanev V, Oses C, Kusne AG, Rodriguez E, Paglione J, Curtarolo S, et al. Machine learning modeling of superconducting critical temperature. Npj Computational Materials. 2018 Dec 1;4(1).
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. 2018 Dec;58(12):2460u20136.
Sarker P, Harrington T, Toher C, Oses C, Samiee M, Maria J-P, et al. High-entropy high-hardness metal carbides discovered by entropy descriptors. Nature communications. 2018 Nov;9(1):4980.
Lederer Y, Toher C, Vecchio KS, Curtarolo S. The search for high entropy alloys: A high-throughput ab-initio approach. Acta Materialia. 2018 Oct 15;159:364u201383.
Gossett E, Toher C, Oses C, Isayev O, Legrain F, Rose F, et al. AFLOW-ML: A RESTful API for machine-learning predictions of materials properties. Computational Materials Science. 2018 Sep 1;152:134u201345.
Oses C, Toher C, Curtarolo S. Data-driven design of inorganic materials with the Automatic Flow Framework for Materials Discovery. MRS Bulletin. 2018 Sep 1;43(9):670u20135.
Ouyang R, Curtarolo S, Ahmetcik E, Scheffler M, Ghiringhelli LM. SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates. Physical Review Materials. 2018 Aug 7;2(8).
Hicks D, Oses C, Gossett E, Gomez G, Taylor RH, Toher C, et al. AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals. Acta crystallographica Section A, Foundations and advances. 2018 May;74(Pt 3):184u2013203.
Usanmaz D, Nath P, Toher C, Plata JJ, Friedrich R, Fornari M, et al. Spinodal Superlattices of Topological Insulators. Chemistry of Materials. 2018 Apr 10;30(7):2331u201340.
Buongiorno Nardelli M, Cerasoli FT, Costa M, Curtarolo S, De Gennaro R, Fornari M, et al. 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. 2018 Feb 15;143:462u201372.
Hever A, Oses C, Curtarolo S, Levy O, Natan A. The Structure and Composition Statistics of 6A Binary and Ternary Crystalline Materials. Inorganic chemistry. 2018 Jan;57(2):653u201367.
Plata JJ, Nath P, Usanmaz D, Carrete J, Toher C, De Jong M, et al. An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW - AAPL Automatic Anharmonic Phonon Library. Npj Computational Materials. 2017 Dec 1;3(1).
Lee S, Wang H, Gopal P, Shin J, Jaim HMI, Zhang X, et al. Systematic Band Gap Tuning of BaSnO3 via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites. Chemistry of Materials. 2017 Nov 14;29(21):9378u201385.
Gopal P, De Gennaro R, Gusmao MSDS, Al Rahal Al Orabi R, Wang H, Curtarolo S, et al. Improved electronic structure and magnetic exchange interactions in transition metal oxides. Journal of physics Condensed matteru202f: an Institute of Physics journal. 2017 Nov;29(44):444003.
Rose F, Toher C, Gossett E, Oses C, Nardelli MB, Fornari M, et al. AFLUX: The LUX materials search API for the AFLOW data repositories. Computational Materials Science. 2017 Sep 1;137:362u201370.
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. 2017 Aug 8;29(15):6220u20137.
Mehl MJ, Hicks D, Toher C, Levy O, Hanson RM, Hart G, et al. The AFLOW Library of Crystallographic Prototypes: Part 1. Computational Materials Science. 2017 Aug 1;136:S1u2013828.
Supka AR, Lyons TE, Liyanage L, Du2019Amico P, Al Rahal Al Orabi R, Mahatara S, et al. AFLOWu03c0: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians. Computational Materials Science. 2017 Aug 1;136:76u201384.
Barzilai S, Toher C, Curtarolo S, Levy O. Molybdenum-titanium phase diagram evaluated from ab initio calculations. Physical Review Materials. 2017 Jul 20;1(2).
Toher C, Oses C, Plata JJ, Hicks D, Rose F, Levy O, et al. Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids. Physical Review Materials. 2017 Jun 19;1(1).
Isayev O, Oses C, Toher C, Gossett E, Curtarolo S, Tropsha A. Universal fragment descriptors for predicting properties of inorganic crystals. Nature communications. 2017 Jun;8:15679.
Sanvito S, Oses C, Xue J, Tiwari A, Zic M, Archer T, et al. Accelerated discovery of new magnets in the Heusler alloy family. Science advances. 2017 Apr;3(4):e1602241.
Nath P, Plata JJ, Usanmaz D, Toher C, Fornari M, Buongiorno Nardelli M, et al. High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity. Scripta Materialia. 2017 Mar 1;129:88u201393.
Nyshadham C, Oses C, Hansen JE, Takeuchi I, Curtarolo S, Hart GLW. A computational high-throughput search for new ternary superalloys. Acta Materialia. 2017 Jan 1;122:438u201347.
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. 2017. p. 217u201337.
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. 2017 Jan 1;728:314u201321.
Nath P, Plata JJ, Usanmaz D, Al Rahal Al Orabi R, Fornari M, Nardelli MB, et al. High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation. Computational Materials Science. 2016 Dec 1;125:82u201391.
Li G, Zhang D, Qiao Q, Yu Y, Peterson D, Zafar A, et al. All The Catalytic Active Sites of MoS₂ for Hydrogen Evolution. Journal of the American Chemical Society. 2016 Dec;138(51):16632u20138.
Lee D, Zhao B, Perim E, Zhang H, Gong P, Gao Y, et al. Crystallization behavior upon heating and cooling in Cu50Zr50 metallic glass thin films. Acta Materialia. 2016 Dec 1;121:68u201377.
Pandey SJ, Joshi G, Wang S, Curtarolo S, Gaume RM. Modeling the Thermoelectric Properties of Ti5O9 Magnu00e9li Phase Ceramics. Journal of Electronic Materials. 2016 Nov 1;45(11):5526u201332.
Barzilai S, Toher C, Curtarolo S, Levy O. Evaluation of the tantalum-titanium phase diagram from ab-initio calculations. Acta Materialia. 2016 Nov 1;120:255u201363.
Du2019Amico P, Agapito L, Catellani A, Ruini A, Curtarolo S, Fornari M, et al. Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles. Physical Review B. 2016 Oct 26;94(16).
Yang K, Oses C, Curtarolo S. Modeling off-stoichiometry materials with a high-throughput ab-initio approach. Chemistry of Materials. 2016 Sep 27;28(18):6484u201392.
Rak Z, Rost CM, Lim M, Sarker P, Toher C, Curtarolo S, et al. Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations. Journal of Applied Physics. 2016 Sep 7;120(9).
Perim E, Lee D, Liu Y, Toher C, Gong P, Li Y, et al. Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases. Nature communications. 2016 Aug;7:12315.
Rosenbrock CW, Morgan WS, Hart GLW, Curtarolo S, Forcade RW. Numerical algorithm for u1e55olya enumeration theorem. ACM Journal of Experimental Algorithmics. 2016 Aug 1;21(1).
Agapito LA, Fornari M, Ceresoli D, Ferretti A, Curtarolo S, Nardelli MB. Accurate tight-binding Hamiltonians for two-dimensional and layered materials. Physical Review B. 2016 Mar 22;93(12).
Usanmaz D, Nath P, Plata JJ, Hart GLW, Takeuchi I, Nardelli MB, et al. First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides. Physical chemistry chemical physicsu202f: PCCP. 2016 Feb;18(6):5005u201311.
Agapito LA, Ismail-Beigi S, Curtarolo S, Fornari M, Nardelli MB. Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets. Physical Review B. 2016 Jan 5;93(3).
Roekeghem A, Carrete J, Oses C, Curtarolo S, Mingo N. High-throughput computation of thermal conductivity of high-temperature solid phases: The case of oxide and fluoride perovskites. Physical Review X. 2016 Jan 1;6(4).
Tang Y, Gibbs ZM, Agapito LA, Li G, Kim H-S, Nardelli MB, et al. Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites. Nature materials. 2015 Dec;14(12):1223u20138.
Calderon CE, Plata JJ, Toher C, Oses C, Levy O, Fornari M, et al. The AFLOW standard for high-throughput materials science calculations. Computational Materials Science. 2015 Oct 1;108:233u20138.
Rost CM, Sachet E, Borman T, Moballegh A, Dickey EC, Hou D, et al. Entropy-stabilized oxides. Nature communications. 2015 Sep;6:8485.
Gopal P, Fornari M, Curtarolo S, Agapito LA, Liyanage LSI, Nardelli MB. Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional. Physical Review B Condensed Matter and Materials Physics. 2015 Jun 4;91(24).
Mehl MJ, Finkenstadt D, Dane C, Hart GLW, Curtarolo S. Finding the stable structures of N1-xWx with an ab initio high-throughput approach. Physical Review B Condensed Matter and Materials Physics. 2015 May 26;91(18).
Sachet E, Shelton CT, Harris JS, Gaddy BE, Irving DL, Curtarolo S, et al. Dysprosium-doped cadmium oxide as a gateway material for mid-infrared plasmonics. Nature materials. 2015 Apr;14(4):414u201320.
Isayev O, Fourches D, Muratov EN, Oses C, Rasch K, Tropsha A, et al. Materials cartography: Representing and mining materials space using structural and electronic fingerprints. Chemistry of Materials. 2015 Feb 10;27(3):735u201343.
Agapito LA, Curtarolo S, Nardelli MB. Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery. Physical Review X. 2015 Jan 1;5(1).
Curtarolo S, Agapito LA, Buongiorno Nardelli M. Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional for accelerated nmaterials discovery. Phys Rev. 2015;X 5(011006).
de Jong M, Chen W, Angsten T, Jain A, Notestine R, Gamst A, et al. Charting the complete elastic properties of inorganic crystalline compounds. Scientific data. 2015 Jan;2:150009.
Yong J, Jiang Y, Usanmaz D, Curtarolo S, Zhang X, Li L, et al. Robust topological surface state in Kondo insulator SmB6 thin films. Applied Physics Letters. 2014 Dec 1;105(22).
Toher C, Plata JJ, Levy O, De Jong M, Asta M, Nardelli MB, et al. High-throughput computational screening of thermal conductivity, Debye temperature, and Gru00fcneisen parameter using a quasiharmonic Debye model. Physical Review B Condensed Matter and Materials Physics. 2014 Nov 12;90(17).
Isayev O, Fourches D, Muratov EN, Rasch K, Curtarolo S, Tropsha A. Materials cartography: Navigating through chemical space using structural and electronic fingerprints. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2014.
Isayev O, Fourches D, Muratov EN, Oses C, Curtarolo S, Tropsha A. Quantitative materials structure-property relationships (QMSPR) modeling using novel electronic and structural descriptors. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2014.
Curtarolo S, Hart GLW, Nardelli MB, Mingo N, Sanvito S, Levy O. The high-throughput highway to computational materials design. Nature materials. 2013 Mar;12(3):191u2013201.
Fuelling discovery by sharing. Nature materials. 2013 Mar;12(3):173.
Yang K, Setyawan W, Wang S, Buongiorno Nardelli M, Curtarolo S. A search model for topological insulators with high-throughput robustness descriptors. Nature materials. 2012 May;11(7):614u20139.
Curtarolo S. Distributed synergies for materials development: The aflowlib.org consortium. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2012.
Chepulskii RV, Curtarolo S. Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method. Applied Physics Letters. 2011 Dec 26;99(26).
Jahnu00e1tek M, Levy O, Hart GLW, Nelson LJ, Chepulskii RV, Xue J, et al. Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations. Physical Review B Condensed Matter and Materials Physics. 2011 Dec 20;84(21).
Curtarolo S, Setyawan W, Diehl RD. Gas-surface interactions on quasicrystals. Israel Journal of Chemistry. 2011 Dec 1;51(11u201312):1304u201313.
Wang S, Wang Z, Setyawan W, Mingo N, Curtarolo S. Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations. Physical Review X. 2011 Dec 1;1(2):1u20138.
Shin H, Karimi M, Setyawan W, Curtarolo S, Diehl RD. Ordering and growth of Xe films on the 10-fold quasicrystalline approximant Al13Co4(100) surface. Physical Review B Condensed Matter and Materials Physics. 2011 Sep 27;84(11).
Taylor RH, Curtarolo S, Hart GLW. Guiding the experimental discovery of magnesium alloys. Physical Review B Condensed Matter and Materials Physics. 2011 Aug 19;84(8).
Setyawan W, Gaume RM, Lam S, Feigelson RS, Curtarolo S. High-throughput combinatorial database of electronic band structures for inorganic scintillator materials. ACS combinatorial science. 2011 Jul;13(4):382u201390.
Chepulskii RV, Curtarolo S. Ab initio insights on the shapes of platinum nanocatalysts. ACS Nano. 2011 Jan 25;5(1):247u201354.
Mehl MJ, Hart GLW, Curtarolo S. Density functional study of the L10-u03b1IrV transition in IrV and RhV. Journal of Alloys and Compounds. 2011 Jan 21;509(3):560u20137.
Poduska KM, Regev L, Boaretto E, Addadi L, Weiner S, Kronik L, et al. Decoupling local disorder and optical effects in infrared spectra: differentiating between calcites with different origins. Advanced materials (Deerfield Beach, Fla). 2011 Jan;23(4):550u20134.
Levy O, Jahnu00e1tek M, Chepulskii RV, Hart GLW, Curtarolo S. Ordered structures in rhenium binary alloys from first-principles calculations. Journal of the American Chemical Society. 2011 Jan;133(1):158u201363.
Chepulskii RV, Curtarolo S. First principles study of Ag, Au, and Cu surface segregation in FePt-L 10. Applied Physics Letters. 2010 Nov 29;97(22).
Cervantes-Sodi F, McNicholas TP, Simmons JG, Liu J, Csu00e1nyi G, Ferrari AC, et al. Viscous state effect on the activity of Fe nanocatalysts. ACS nano. 2010 Nov;4(11):6950u20136.
Setyawan W, Curtarolo S. High-throughput electronic band structure calculations: Challenges and tools. Computational Materials Science. 2010 Aug 1;49(2):299u2013312.
Levy O, Hart GLW, Curtarolo S. Structure maps for hcp metals from first-principles calculations. Physical Review B Condensed Matter and Materials Physics. 2010 May 10;81(17).
Taylor RH, Curtarolo S, Hart GLW. Predictions of the Pt(8)Ti phase in unexpected systems. Journal of the American Chemical Society. 2010 May;132(19):6851u20134.
Levy O, Hart GLW, Curtarolo S. Hafnium binary alloys from experiments and first principles. Acta Materialia. 2010 May 1;58(8):2887u201397.
Levy O, Hart GLW, Curtarolo S. Uncovering compounds by synergy of cluster expansion and high-throughput methods. Journal of the American Chemical Society. 2010 Apr;132(13):4830u20133.
Chepulskii RV, Butler WH, van de Walle A, Curtarolo S. Surface segregation in nanoparticles from first principles: The case of FePt. Scripta Materialia. 2010 Feb 1;62(4):179u201382.
Taylor RH, Curtarolo S, Hart GLW. Ordered magnesium-lithium alloys: First-principles predictions. Physical Review B Condensed Matter and Materials Physics. 2010 Jan 26;81(2).
Curtaroloa S, Awasthia N, Setyawana W, Lia N, Jianga A, Tan TY, et al. Thermodynamics of carbon in iron nanoparticles at low temperature: Reduced solubility and size-induced nucleation of cementite. Physics Procedia. 2010 Jan 1;6:16u201326.
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. 2010 Jan;132(2):833u20137.
Chepulskii RV, Curtarolo S. Calculation of solubility in titanium alloys from first principles. Acta Materialia. 2009 Oct 1;57(18):5314u201323.
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. 2009 Oct 1;56(5):2989u201396.
Li HI, Pussi K, Hanna KJ, Wang L-L, Johnson DD, Cheng H-P, et al. Surface geometry of C(60) on Ag(111). Physical review letters. 2009 Jul;103(5):056101.
Chepulskii RV, Curtarolo S. First-principles solubilities of alkali and alkaline-earth metals in Mg-B alloys. Physical Review B Condensed Matter and Materials Physics. 2009 Apr 1;79(13).
Ke S-H, Yang W, Curtarolo S, Baranger HU. Thermopower of molecular junctions: an ab initio study. Nano letters. 2009 Mar;9(3):1011u20134.
Setyawan W, Diehl RD, Curtarolo S. Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces. Physical review letters. 2009 Feb;102(5):055501.
Bolton K, Ding F, Bu00f6rjesson A, Zhu W, Duan H, Rosu00e9n A, et al. Computational studies of catalytic particles for carbon nanotube growth. Journal of Computational and Theoretical Nanoscience. 2009 Jan 1;6(1):1u201315.
Duan H, Rosu00e9n A, Harutyunyan A, Curtarolo S, Bolton K. Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth. Journal of nanoscience and nanotechnology. 2008 Nov;8(11):6170u20137.
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. 2008 Sep 29;78(9).
Curtarolo S, Awasthi N, Setyawan W, Jiang A, Bolton K, Tokune T, et al. Influence of Mo on the Fe:Mo:C nanocatalyst thermodynamics for single-walled carbon nanotube growth. Physical Review B Condensed Matter and Materials Physics. 2008 Aug 7;78(5).
Diehl RD, Setyawan W, Curtarolo S. Gas adsorption on quasicrystalline surfaces. Journal of Physics Condensed Matter. 2008 Aug 6;20(31).
Harutyunyan AR, Awasthi N, Jiang A, Setyawan W, Mora E, Tokune T, et al. Reduced carbon solubility in Fe nanoclusters and implications for the growth of single-walled carbon nanotubes. Physical review letters. 2008 May;100(19):195502.
Bu00f6rjesson 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. 2008 Mar 27;77(11).
Diehl RD, Setyawan W, Ferralis N, Trasca RA, Cole MW, Curtarolo S. Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal. Philosophical Magazine. 2007 Jul 1;87(18u201321):2973u201380.
Jiang A, Awasthi N, Kolmogorov AN, Setyawan W, Bu00f6rjesson A, Bolton K, et al. Theoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticles. Physical Review B Condensed Matter and Materials Physics. 2007 May 17;75(20).
Harutyunyan AR, Mora E, Tokune T, Bolton K, Rosu00e9n A, Jiang A, et al. Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth. Applied Physics Letters. 2007 Apr 30;90(16).
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. 2007 Apr 16;75(14).
Duan H, Ding F, Rosu00e9n A, Harutyunyan AR, Curtarolo S, Bolton K. Size dependent melting mechanisms of iron nanoclusters. Chemical Physics. 2007 Mar 6;333(1):57u201362.
Setyawan W, Diehl RD, Ferralis N, Cole MW, Curtarolo S. Noble gas films on a decagonal AlNiCo quasicrystal. Journal of Physics Condensed Matter. 2007 Jan 10;19(1).
Calandra M, Kolmogorov AN, Curtarolo S. Quest for high Tc in layered structures: the case of LiB. 2007 Jan 10;
Harutyunyan AR, Awasthi N, Mora E, Tokune T, Jiang A, Setyawan W, et al. The role of carbon solubility in Fe nano-clusters and implications on the growth of single-walled carbon nanotubes (Submitted). Phys Rev Letters. 2007;
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;
Duan H, Ding F, Rosu00e9n A, Harutyunyan A, Tokune T, Curtarolo S, et al. Initial growth of single-walled carbon nanotubes on supported iron clusters: A molecular dynamics study. European Physical Journal D. 2007 Jan 1;43(1u20133):185u20139.
Diehl RD, Setyawan W, Ferralis N, Trasca RA, Cole MW, Curtarolo S. Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal. Philosophical Magazine. 2007;87(18u201321):2973u201380.
Kolmogorov AN, Curtarolo S. Theoretical study of metal borides stability. Physical Review B Condensed Matter and Materials Physics. 2006 Dec 1;74(22).
Setyawan W, Ferralis N, Diehl RD, Cole MW, Curtarolo S. Xe films on a decagonal Al-Ni-Co quasicrystalline surface. Physical Review B Condensed Matter and Materials Physics. 2006 Oct 6;74(12).
Harutyunyan AR, Mora E, Tokune T, Bolton K, Curtarolo S. FUEL 175-Searching for the ideal catalyst features for the growth of carbon single-walled nanotubes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2006 Sep 10;232.
Pussi K, Ferralis N, Mihalkovic M, Widom M, Curtarolo S, Gierer M, et al. Use of periodic approximants in a dynamical LEED study of the quasicrystalline tenfold surface of decagonal Al-Ni-Co. Physical Review B Condensed Matter and Materials Physics. 2006 May 24;73(18).
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. 2006 May 12;73(18).
Ding F, Rosu00e1n A, Curtarolo S, Bolton K. Modeling the melting of supported clusters. Applied Physics Letters. 2006 Apr 10;88(13).
Diehl RD, Ferralis N, Pussi K, Cole MW, Setyawan W, Curtarolo S. The ordering of a Xe monolayer on quasicrystalline Al-Ni-Co. Philosophical Magazine. 2006 Feb 21;86(6u20138):863u20138.
Ceder G, Morgan D, Fischer C, Tibbetts K, Curtarolo S. Data-mining-driven quantum mechanics for the prediction of structure. MRS Bulletin. 2006 Jan 1;31(12):981u20135.
Curtarolo S, Setyawan W, Ferralis N, Diehl RD, Cole MW. Evolution of topological order in Xe films on a quasicrystal surface. Physical review letters. 2005 Sep;95(13):136104.
Curtarolo S, Kolmogorov AN, Cocks FH. High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems. Calphad Computer Coupling of Phase Diagrams and Thermochemistry. 2005 Jun 1;29(2):155u201361.
Morgan D, Ceder G, Curtarolo S. High-throughput and data mining with ab initio methods. Measurement Science and Technology. 2005;16(1):296u2013301.
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. 2005;29(3):163u2013211.
Morgan D, Ceder G, Curtarolo S. Computational crystal structure prediction with high-through-put Ab initio and data mining methods. JOM. 2004;56(11):70.
Wang Y, Curtarolo S, Jiang C, Arroyave R, Wang T, Ceder G, et al. Ab initio lattice stability in comparison with CALPHAD lattice stability. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 2004;28(1):79u201390.
Curtarolo S, Cole MW, Diehl RD. Wetting transition behavior of Xe on Cs and Cs/graphite. Physical Review B Condensed Matter and Materials Physics. 2004 Jan 1;70(11):1u2013115403.
Curtarolo S, Morgan D, Persson K, Rodgers J, Ceder G. Predicting crystal structures with data mining of quantum calculations. Physical review letters. 2003 Sep;91(13):135503.
Ceder G, Curtarolo S, Morgan D, Rodgers JR. First principles calculated databases for the prediction of intermetallic structure. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2003. p. U303u2013U303.
Morgan D, Ceder G, Curtarolo S. Data mining approach to ab-initio prediction of crystal structure. Materials Research Society Symposium Proceedings. 2003 Jan 1;804:343u20138.
Curtarolo S, Ceder G. Dynamics of an inhomogeneously coarse grained multiscale system. Physical Review Letters. 2002 Jun 24;88(25 I):2555041u20134.
Curtarolo S, Ceder G. Dynamics of an inhomogeneously coarse grained multiscale system. Physical review letters. 2002 Jun;88(25 Pt 1):255504.
Curtarolo S, Ceder G. Dynamics and thermodynamics of a system with multiple length scales. Materials Research Society Symposium Proceedings. 2002 Jan 1;731:9u201314.
Ancilotto F, Curtarolo S, Toigo F, Cole MW. Evidence concerning drying behavior of Ne near a Cs surface. Physical review letters. 2001 Nov;87(20):206103.
Capobianco AD, Midrio M, Someda CG, Curtarolo S. Lossless tapers, Gaussian beams, free-space modes: standing waves versus through-flowing waves. Optical and Quantum Electronics. 2000 Oct 1;32(10):1161u201373.
CURTAROLO S, BOJAN MJ, STAN G, COLE MW, STEELE WA. COMPUTER SIMULATION STUDIES OF WETTING ON HETEROGENEOUS SURFACES. Adsorption Science and Technology. 2000 Apr;14u201320.
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. 2000 Feb;61(2):1670u20135.
Stan G, Bojan MJ. Uptake of gases in bundles of carbon nanotubes. Physical Review B Condensed Matter and Materials Physics. 2000 Jan 1;62(3):2173u201380.
Capobianco A-D, Corrias S, Curtarolo S, Someda CG. Marcatili's Lossless Tapers and Bends: an Apparent Paradox and itsn Solution. Proceedings of Jordan International Electrical and Electronic Engineering Conference,JIEEECu201998, April 27-29, 1998, Amman, Jordan. 1999 Dec 3;
Stan G, Gatica SM, Boninsegni M, Curtarolo S, Cole MW. Atoms in nanotubes: Small dimensions and variable dimensionality. American Journal of Physics. 1999 Jan 1;67(12):1170u20136.
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. 1999 Jan 1;59(4):4402u20137.
Capobianco AD, Midrio M, Someda CG, Curtarolo S. Lossless tapers, Gaussian beams, free-space modes: Standing waves versus through-flowing waves. Proceedings of SPIE the International Society for Optical Engineering. 1999 Jan 1;3666:199u2013206.
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. 1999 Jan 1;59(1):864u201373.

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