Stefano Curtarolo | Scholars@Duke

Stefano Curtarolo
Professor in the Department of Mechanical Engineering and Materials Science

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.

Current 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.

Current Appointments & Affiliations

Professor in the Department of Mechanical Engineering and Materials Science, Thomas Lord Department of Mechanical Engineering and Materials Science, Pratt School of Engineering 2012
Director of the Center for Autonomous Materials Design, Pratt School of Engineering, Duke University 2012
Professor in the Department of Physics, Physics, Trinity College of Arts & Sciences 2012
Professor in the Department of Electrical and Computer Engineering, Electrical and Computer Engineering, Pratt School of Engineering 2013
Faculty Network Member of The Energy Initiative, Duke University Energy Initiative, Initiatives 2012

Contact Information

144 Hudson Hall, Box 90300, Durham, NC 27708
144 Hudson Hall, Box 90300, Durham, NC 27708-0300
(919) 660-5506
http://materials.duke.edu

Background
Education, Training, & Certifications
- Ph.D., Massachusetts Institute of Technology 2003
- M.S., Pennsylvania State University 1999
- M.S., University of Padua (Italy) 1998
- M.S., University of Padua (Italy) 1995
Duke Appointment History
- Professor in the Department of Chemistry, Chemistry, Trinity College of Arts & Sciences 2013 - 2019
- Associate Professor of Mechanical Engineering and Materials Science, Thomas Lord Department of Mechanical Engineering and Materials Science, Pratt School of Engineering 2009 - 2012
- Associate Professor in the Department of Physics, Physics, Trinity College of Arts & Sciences 2011 - 2012
- Associate Professor in the Department of Physics, Physics, Trinity College of Arts & Sciences 2009 - 2011
- Assistant Professor of Mechanical Engineering and Materials Science, Thomas Lord Department of Mechanical Engineering and Materials Science, Pratt School of Engineering 2003 - 2008
- Assistant Professor in the Department of Physics, Physics, Trinity College of Arts & Sciences 2008
Recognition
In the News
- FEB 25, 2021 Pratt School of Engineering
  
  Strengthened by Chaos, New Super-Hard Materials Will Stir Steel Together
- NOV 26, 2018 Pratt School of Engineering
  
  Disordered Materials Could Be Hardest, Most Heat-Tolerant Ever
- JUN 2, 2017 Pratt School of Engineering
  
  D.I.Y. Crystal-Makers Get Refurbished Online Cookbook
- MAY 5, 2016 Nature
  
  Can artificial intelligence create the next wonder material?
- OCT 1, 2015
  
  Engineering Researchers Reveal New Class of Stable Oxides Based on Five or More Elements
- AUG 25, 2015
  
  Researchers Aim to Develop New Techniques for Creating High-Temperature Alloys
- NOV 17, 2014 Duke Research Blog
  
  A Made-to-Order Materials Menu
- JAN 5, 2014
  
  Duke Engineers Use Brute Force Computing to Find New Materials
- NOV 22, 2013 Scientific American
  
  How supercomputers will yield a golden age of materials science
- JUN 18, 2013
  
  Pratt Engineers Awarded Four Department of Defense Grants
Awards & Honors
Research
Selected Grants
- NRT-HDR: Harnessing AI for Autonomous Material Design awarded by National Science Foundation 2020 - 2025
- SPICES: Spinodal-hardened high-entropy ceramics awarded by Office of Naval Research 2021 - 2024
- Autonomous materials discovery models and algorithms for the AFLOW framework and database awarded by Office of Naval Research 2020 - 2024
- Designing practical metallic glasses through synergic computational and experimental exploration of the processing-structure-properties space awarded by Office of Naval Research 2020 - 2024
- Thermodynamics of polar materials: beyond the CCE methods awarded by Office of Naval Research 2021 - 2022
- Targeted search for ultra-hard carbo-nitrides using the AFLOW framework and database awarded by Office of Naval Research 2021 - 2022
- The Science of Entropy Stabilized Ultra-High Temperature Materials awarded by North Carolina State University 2015 - 2021
- Development of Cloud-Oriented Materials Discovery Services (AFLOW-Cloud) awarded by Office of Naval Research 2020 - 2021
- Materials-similarity metrics for the AFLOW data repository awarded by Office of Naval Research 2018 - 2021
- Synergetic Efforts in Automatic Accelerated Materials Design awarded by Office of Naval Research 2016 - 2021
- Automated Characterization of Chemical Bonding in Inorganic Crystals awarded by Office of Naval Research 2018 - 2019
- Disorder as the discovery enabler for transition-metal mixed-anion materials awarded by Office of Naval Research 2017 - 2019
- High-throughput Prediction of High-pressure Materials Properties for the AFLOWLIB Database awarded by Office of Naval Research 2016 - 2019
- Topological decompositions and spectral sampling algorithms for element substitution in critical technologies awarded by Office of Naval Research 2013 - 2019
- DMREF: GOALI: Collaborative Research: High-Throughput Simulations and Experiments to Develop Metallic Glasses awarded by National Science Foundation 2014 - 2018
- Reciprocating materials design with the AFLOWLIB.org repository awarded by Office of Naval Research 2014 - 2018
- Mineralogy Genome Project: extending the AFLOWLIB.org repository to geophysical and environmental materials awarded by Office of Naval Research 2015 - 2017
- Materials Project for Functional Electronic Materials Design awarded by Ernest Orlando Lawrence Berkeley National Laboratory 2013 - 2017
- Integration of the experimental superconductor database with AFLOWLIB awarded by University of Maryland 2016 - 2017
- Expanding AFLOW Visualization using Jmol V2 awarded by Office of Naval Research 2016 - 2017
- Enhancing AFLOW Visualization Using Jmol awarded by Office of Naval Research 2015 - 2016
- Materials Informatics: Expansion of the Aflowlib Database of Electronic Properties of Materials and the Development of Novel Materials Fingerprints for Efficient Database Mining and QSPR Modeling awarded by Office of Naval Research 2012 - 2016
- PECASE: Fundamental Thermodynamic Problems at the Nanoscale, order-disorder transitions in precipitates and alloyed nano-clusters awarded by Office of Naval Research 2009 - 2015
- Computer Aided Materials Design Of Superconductors by High-Throughput Thermodynamics awarded by Office of Naval Research 2010 - 2015
- Material Genome: Duke-NIST Initiative awarded by National Institute of Standards and Technology 2012 - 2014
- CAREER: Genetic Approaches to Quantum Mechanics Predictions of Materials Structures awarded by National Science Foundation 2007 - 2013
- Computational Equipment for the "Materials Genome Initiative for Global Competitiveness" at Duke University awarded by Office of Naval Research 2012 - 2013
- High-throughput Thermodynamic Search of Novel Phonon-mediated Covalent Metal Superconductors awarded by Office of Naval Research 2010 - 2011
- Enabling Strategic Collaborations between the Naval Research Laboratory and Duke University in the Field of Titanium Alloys - Phase II awarded by Office of Naval Research 2007 - 2011
- High-Throughput Combinatorial Materials Characterization of Oxidation Resistant Titanium Alloys and Novel Boride Superconductors awarded by Office of Naval Research 2007 - 2011
Publications & Artistic Works
Selected Publications
- Academic Articles
  - Hicks, D., C. Toher, D. C. Ford, F. Rose, C. D. Santo, O. Levy, M. J. Mehl, and S. Curtarolo. “AFLOW-XtalFinder: a reliable choice to identify crystalline prototype (Accepted).” Npj Computational Materials 7, no. 1 (December 1, 2021). https://doi.org/10.1038/s41524-020-00483-4.
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  - Hong, Q. J., J. Schroers, D. Hofmann, S. Curtarolo, M. Asta, and A. van de Walle. “Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy (Accepted).” Npj Computational Materials 7, no. 1 (December 1, 2021). https://doi.org/10.1038/s41524-020-00473-6.
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  - Friedrich, R., M. Esters, C. Oses, S. Ki, M. J. Brenner, D. Hicks, M. J. Mehl, C. Toher, and S. Curtarolo. “Automated coordination corrected enthalpies with AFLOW-CCE.” Physical Review Materials 5, no. 4 (April 1, 2021). https://doi.org/10.1103/PhysRevMaterials.5.043803.
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  - Veremyev, A., L. Liyanage, M. Fornari, V. Boginski, S. Curtarolo, S. Butenko, and M. Buongiorno Nardelli. “Networks of materials: Construction and structural analysis.” Aiche Journal 67, no. 3 (March 1, 2021). https://doi.org/10.1002/aic.17051.
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  - Kaufmann, K., D. Maryanovsky, W. M. Mellor, C. Zhu, A. S. Rosengarten, T. J. Harrington, C. Oses, C. Toher, S. Curtarolo, and K. S. Vecchio. “Discovery of high-entropy ceramics via machine learning.” Npj Computational Materials 6, no. 1 (December 1, 2020). https://doi.org/10.1038/s41524-020-0317-6.
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  - Wang, H., P. Gopal, S. Picozzi, S. Curtarolo, M. Buongiorno Nardelli, and J. Sławińska. “Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe.” Npj Computational Materials 6, no. 1 (December 1, 2020). https://doi.org/10.1038/s41524-020-0274-0.
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  - Kusne, A Gilad, Heshan Yu, Changming Wu, Huairuo Zhang, Jason Hattrick-Simpers, Brian DeCost, Suchismita Sarker, et al. “On-the-fly closed-loop materials discovery via Bayesian active learning.” Nature Communications 11, no. 1 (November 24, 2020): 5966. https://doi.org/10.1038/s41467-020-19597-w.
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  - Van Roekeghem, A., J. Carrete, S. Curtarolo, and N. Mingo. “High-throughput study of the static dielectric constant at high temperatures in oxide and fluoride cubic perovskites.” Physical Review Materials 4, no. 11 (November 13, 2020). https://doi.org/10.1103/PhysRevMaterials.4.113804.
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  - Eidelstein, E., S. Barzilai, S. Curtarolo, and O. Levy. “First Principles Investigation of Cold Curves of Metals.” Israel Journal of Chemistry 60, no. 8–9 (August 1, 2020): 897–904. https://doi.org/10.1002/ijch.201900096.
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  - Muratov, Eugene N., Jürgen Bajorath, Robert P. Sheridan, Igor V. Tetko, Dmitry Filimonov, Vladimir Poroikov, Tudor I. Oprea, et al. “Correction: QSAR without borders.” Chemical Society Reviews 49, no. 11 (June 2020): 3716. https://doi.org/10.1039/d0cs90041a.
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  - Liyanage, Laalitha S. I., Jagoda Sławińska, Priya Gopal, Stefano Curtarolo, Marco Fornari, and Marco Buongiorno Nardelli. “High-Throughput Computational Search for Half-Metallic Oxides.” Molecules (Basel, Switzerland) 25, no. 9 (April 25, 2020). https://doi.org/10.3390/molecules25092010.
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  - Calzolari, Arrigo, Barbara Pavan, Stefano Curtarolo, Marco Buongiorno Nardelli, and Marco Fornari. “Vibrational spectral fingerprinting for chemical recognition of biominerals.” Chemphyschem : A European Journal of Chemical Physics and Physical Chemistry 21, no. 8 (April 2020): 770–78. https://doi.org/10.1002/cphc.202000016.
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  - Oses, C., C. Toher, and S. Curtarolo. “High-entropy ceramics.” Nature Reviews Materials 5, no. 4 (April 1, 2020): 295–309. https://doi.org/10.1038/s41578-019-0170-8.
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  - Sławińska, J., F. T. Cerasoli, P. Gopal, M. Costa, S. Curtarolo, and M. Buongiorno Nardelli. “Ultrathin SnTe films as a route towards all-in-one spintronics devices.” 2d Materials 7, no. 2 (January 1, 2020). https://doi.org/10.1088/2053-1583/ab6f7a.
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  - Avery, P., X. Wang, C. Oses, E. Gossett, D. M. Proserpio, C. Toher, S. Curtarolo, and E. Zurek. “Predicting superhard materials via a machine learning informed evolutionary structure search.” Npj Computational Materials 5, no. 1 (December 1, 2019). https://doi.org/10.1038/s41524-019-0226-8.
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  - Friedrich, R., D. Usanmaz, C. Oses, A. Supka, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo. “Coordination corrected ab initio formation enthalpies.” Npj Computational Materials 5, no. 1 (December 1, 2019). https://doi.org/10.1038/s41524-019-0192-1.
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  - Lenz, M. O., T. A. R. Purcell, D. Hicks, S. Curtarolo, M. Scheffler, and C. Carbogno. “Parametrically constrained geometry relaxations for high-throughput materials science.” Npj Computational Materials 5, no. 1 (December 1, 2019). https://doi.org/10.1038/s41524-019-0254-4.
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  - Toher, C., C. Oses, D. Hicks, and S. Curtarolo. “Unavoidable disorder and entropy in multi-component systems.” Npj Computational Materials 5, no. 1 (December 1, 2019). https://doi.org/10.1038/s41524-019-0206-z.
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  - Siloi, I., P. Gopal, S. Curtarolo, M. B. Nardelli, P. Vaqueiro, and M. Fornari. “Thermoelectric Properties of Minerals with the Mawsonite Structure.” Acs Applied Energy Materials 2, no. 11 (November 25, 2019): 8068–78. https://doi.org/10.1021/acsaem.9b01564.
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  - Gusmão, Marta S. S., Priya Gopal, Ilaria Siloi, Stefano Curtarolo, Marco Fornari, and Marco Buongiorno Nardelli. “Mechanical Properties of Chemically Modified Clay.” Scientific Reports 9, no. 1 (September 23, 2019): 13698. https://doi.org/10.1038/s41598-019-49972-7.
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  - Ford, D. C., D. Hicks, C. Oses, C. Toher, and S. Curtarolo. “Metallic glasses for biodegradable implants.” Acta Materialia 176 (September 1, 2019): 297–305. https://doi.org/10.1016/j.actamat.2019.07.008.
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  - Nath, P., D. Usanmaz, D. Hicks, C. Oses, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo. “AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids.” Physical Review Materials 3, no. 7 (July 8, 2019). https://doi.org/10.1103/PhysRevMaterials.3.073801.
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  - Hicks, D., M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo. “The AFLOW Library of Crystallographic Prototypes: Part 2.” Computational Materials Science 161 (April 15, 2019): S1–1011. https://doi.org/10.1016/j.commatsci.2018.10.043.
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  - Avery, P., C. Toher, S. Curtarolo, and E. Zurek. “XTALOPT Version r12: An open-source evolutionary algorithm for crystal structure prediction.” Computer Physics Communications 237 (April 1, 2019): 274–75. https://doi.org/10.1016/j.cpc.2018.11.016.
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  - Harrington, T. J., J. Gild, P. Sarker, C. Toher, C. M. Rost, O. F. Dippo, C. McElfresh, et al. “Phase stability and mechanical properties of novel high entropy transition metal carbides.” Acta Materialia 166 (March 1, 2019): 271–80. https://doi.org/10.1016/j.actamat.2018.12.054.
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  - Sławińska, J., F. T. Cerasoli, H. Wang, S. Postorino, A. Supka, S. Curtarolo, M. Fornari, and M. Buongiorno Nardelli. “Giant spin Hall effect in two-dimensional monochalcogenides.” 2d Materials 6, no. 2 (February 8, 2019). https://doi.org/10.1088/2053-1583/ab0146.
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  - Alberi, K., M. B. Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, et al. “The 2019 materials by design roadmap.” Journal of Physics D: Applied Physics 52, no. 1 (January 2, 2019). https://doi.org/10.1088/1361-6463/aad926.
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  - Legrain, Fleur, Ambroise van Roekeghem, Stefano Curtarolo, Jesús Carrete, Georg K. H. Madsen, and Natalio Mingo. “Vibrational Properties of Metastable Polymorph Structures by Machine Learning.” Journal of Chemical Information and Modeling 58, no. 12 (December 2018): 2460–66. https://doi.org/10.1021/acs.jcim.8b00279.
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  - Oses, Corey, Eric Gossett, David Hicks, Frisco Rose, Michael J. Mehl, Eric Perim, Ichiro Takeuchi, et al. “AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis.” Journal of Chemical Information and Modeling 58, no. 12 (December 2018): 2477–90. https://doi.org/10.1021/acs.jcim.8b00393.
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  - Stanev, V., C. Oses, A. G. Kusne, E. Rodriguez, J. Paglione, S. Curtarolo, and I. Takeuchi. “Machine learning modeling of superconducting critical temperature.” Npj Computational Materials 4, no. 1 (December 1, 2018). https://doi.org/10.1038/s41524-018-0085-8.
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  - Sarker, Pranab, Tyler Harrington, Cormac Toher, Corey Oses, Mojtaba Samiee, Jon-Paul Maria, Donald W. Brenner, Kenneth S. Vecchio, and Stefano Curtarolo. “High-entropy high-hardness metal carbides discovered by entropy descriptors.” Nature Communications 9, no. 1 (November 26, 2018): 4980. https://doi.org/10.1038/s41467-018-07160-7.
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  - Lederer, Y., C. Toher, K. S. Vecchio, and S. Curtarolo. “The search for high entropy alloys: A high-throughput ab-initio approach.” Acta Materialia 159 (October 15, 2018): 364–83. https://doi.org/10.1016/j.actamat.2018.07.042.
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  - Gossett, E., C. Toher, C. Oses, O. Isayev, F. Legrain, F. Rose, E. Zurek, et al. “AFLOW-ML: A RESTful API for machine-learning predictions of materials properties.” Computational Materials Science 152 (September 1, 2018): 134–45. https://doi.org/10.1016/j.commatsci.2018.03.075.
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  - Oses, C., C. Toher, and S. Curtarolo. “Data-driven design of inorganic materials with the Automatic Flow Framework for Materials Discovery.” Mrs Bulletin 43, no. 9 (September 1, 2018): 670–75. https://doi.org/10.1557/mrs.2018.207.
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  - Ouyang, R., S. Curtarolo, E. Ahmetcik, M. Scheffler, and L. M. Ghiringhelli. “SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates.” Physical Review Materials 2, no. 8 (August 7, 2018). https://doi.org/10.1103/PhysRevMaterials.2.083802.
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  - Hicks, David, Corey Oses, Eric Gossett, Geena Gomez, Richard H. Taylor, Cormac Toher, Michael J. Mehl, Ohad Levy, and Stefano Curtarolo. “AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals.” Acta Crystallographica. Section A, Foundations and Advances 74, no. Pt 3 (May 3, 2018): 184–203. https://doi.org/10.1107/s2053273318003066.
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  - Usanmaz, D., P. Nath, C. Toher, J. J. Plata, R. Friedrich, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo. “Spinodal Superlattices of Topological Insulators.” Chemistry of Materials 30, no. 7 (April 10, 2018): 2331–40. https://doi.org/10.1021/acs.chemmater.7b05299.
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  - Buongiorno Nardelli, M., F. T. Cerasoli, M. Costa, S. Curtarolo, R. De Gennaro, M. Fornari, L. Liyanage, A. R. Supka, and H. Wang. “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 143 (February 15, 2018): 462–72. https://doi.org/10.1016/j.commatsci.2017.11.034.
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  - Hever, Alon, Corey Oses, Stefano Curtarolo, Ohad Levy, and Amir Natan. “The Structure and Composition Statistics of 6A Binary and Ternary Crystalline Materials.” Inorganic Chemistry 57, no. 2 (January 2018): 653–67. https://doi.org/10.1021/acs.inorgchem.7b02462.
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  - Plata, J. J., P. Nath, D. Usanmaz, J. Carrete, C. Toher, M. De Jong, M. Asta, M. Fornari, M. B. Nardelli, and S. Curtarolo. “An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW - AAPL Automatic Anharmonic Phonon Library.” Npj Computational Materials 3, no. 1 (December 1, 2017). https://doi.org/10.1038/s41524-017-0046-7.
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  - Lee, S., H. Wang, P. Gopal, J. Shin, H. M. I. Jaim, X. Zhang, S. Y. Jeong, et al. “Systematic Band Gap Tuning of BaSnO3 via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites.” Chemistry of Materials 29, no. 21 (November 14, 2017): 9378–85. https://doi.org/10.1021/acs.chemmater.7b03381.
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  - Gopal, Priya, Riccardo De Gennaro, Marta Silva Dos Santos Gusmao, Rabih Al Rahal Al Orabi, Haihang Wang, Stefano Curtarolo, Marco Fornari, and Marco Buongiorno Nardelli. “Improved electronic structure and magnetic exchange interactions in transition metal oxides.” Journal of Physics. Condensed Matter : An Institute of Physics Journal 29, no. 44 (November 2017): 444003. https://doi.org/10.1088/1361-648x/aa8643.
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  - Rose, F., C. Toher, E. Gossett, C. Oses, M. B. Nardelli, M. Fornari, and S. Curtarolo. “AFLUX: The LUX materials search API for the AFLOW data repositories.” Computational Materials Science 137 (September 1, 2017): 362–70. https://doi.org/10.1016/j.commatsci.2017.04.036.
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  - Legrain, F., J. Carrete, A. Van Roekeghem, S. Curtarolo, and N. Mingo. “How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids.” Chemistry of Materials 29, no. 15 (August 8, 2017): 6220–27. https://doi.org/10.1021/acs.chemmater.7b00789.
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  - Mehl, M. J., D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo. “The AFLOW Library of Crystallographic Prototypes: Part 1.” Computational Materials Science 136 (August 1, 2017): S1–828. https://doi.org/10.1016/j.commatsci.2017.01.017.
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  - Supka, A. R., T. E. Lyons, L. Liyanage, P. D’Amico, R. Al Rahal Al Orabi, S. Mahatara, P. Gopal, et al. “AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians.” Computational Materials Science 136 (August 1, 2017): 76–84. https://doi.org/10.1016/j.commatsci.2017.03.055.
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  - Barzilai, S., C. Toher, S. Curtarolo, and O. Levy. “Molybdenum-titanium phase diagram evaluated from ab initio calculations.” Physical Review Materials 1, no. 2 (July 20, 2017). https://doi.org/10.1103/PhysRevMaterials.1.023604.
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  - Toher, C., C. Oses, J. J. Plata, D. Hicks, F. Rose, O. Levy, M. De Jong, et al. “Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids.” Physical Review Materials 1, no. 1 (June 19, 2017). https://doi.org/10.1103/PhysRevMaterials.1.015401.
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  - Isayev, Olexandr, Corey Oses, Cormac Toher, Eric Gossett, Stefano Curtarolo, and Alexander Tropsha. “Universal fragment descriptors for predicting properties of inorganic crystals.” Nature Communications 8 (June 5, 2017): 15679. https://doi.org/10.1038/ncomms15679.
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  - Sanvito, Stefano, Corey Oses, Junkai Xue, Anurag Tiwari, Mario Zic, Thomas Archer, Pelin Tozman, Munuswamy Venkatesan, Michael Coey, and Stefano Curtarolo. “Accelerated discovery of new magnets in the Heusler alloy family.” Science Advances 3, no. 4 (April 14, 2017): e1602241. https://doi.org/10.1126/sciadv.1602241.
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  - Nath, P., J. J. Plata, D. Usanmaz, C. Toher, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo. “High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity.” Scripta Materialia 129 (March 1, 2017): 88–93. https://doi.org/10.1016/j.scriptamat.2016.09.034.
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  - Barzilai, S., C. Toher, S. Curtarolo, and O. Levy. “The effect of lattice stability determination on the computational phase diagrams of intermetallic alloys.” Journal of Alloys and Compounds 728 (January 1, 2017): 314–21. https://doi.org/10.1016/j.jallcom.2017.08.263.
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  - Nyshadham, C., C. Oses, J. E. Hansen, I. Takeuchi, S. Curtarolo, and G. L. W. Hart. “A computational high-throughput search for new ternary superalloys.” Acta Materialia 122 (January 1, 2017): 438–47. https://doi.org/10.1016/j.actamat.2016.09.017.
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  - Li, Guoqing, Du Zhang, Qiao Qiao, Yifei Yu, David Peterson, Abdullah Zafar, Raj Kumar, et al. “All The Catalytic Active Sites of MoS₂ for Hydrogen Evolution.” Journal of the American Chemical Society 138, no. 51 (December 15, 2016): 16632–38. https://doi.org/10.1021/jacs.6b05940.
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  - Lee, D., B. Zhao, E. Perim, H. Zhang, P. Gong, Y. Gao, Y. Liu, et al. “Crystallization behavior upon heating and cooling in Cu50Zr50 metallic glass thin films.” Acta Materialia 121 (December 1, 2016): 68–77. https://doi.org/10.1016/j.actamat.2016.08.076.
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  - Nath, P., J. J. Plata, D. Usanmaz, R. Al Rahal Al Orabi, M. Fornari, M. B. Nardelli, C. Toher, and S. Curtarolo. “High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation.” Computational Materials Science 125 (December 1, 2016): 82–91. https://doi.org/10.1016/j.commatsci.2016.07.043.
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  - Barzilai, S., C. Toher, S. Curtarolo, and O. Levy. “Evaluation of the tantalum-titanium phase diagram from ab-initio calculations.” Acta Materialia 120 (November 1, 2016): 255–63. https://doi.org/10.1016/j.actamat.2016.08.053.
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  - Pandey, S. J., G. Joshi, S. Wang, S. Curtarolo, and R. M. Gaume. “Modeling the Thermoelectric Properties of Ti5O9 Magnéli Phase Ceramics.” Journal of Electronic Materials 45, no. 11 (November 1, 2016): 5526–32. https://doi.org/10.1007/s11664-016-4762-4.
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  - D’Amico, P., L. Agapito, A. Catellani, A. Ruini, S. Curtarolo, M. Fornari, M. B. Nardelli, and A. Calzolari. “Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles.” Physical Review B 94, no. 16 (October 26, 2016). https://doi.org/10.1103/PhysRevB.94.165166.
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  - Yang, K., C. Oses, and S. Curtarolo. “Modeling off-stoichiometry materials with a high-throughput ab-initio approach.” Chemistry of Materials 28, no. 18 (September 27, 2016): 6484–92. https://doi.org/10.1021/acs.chemmater.6b01449.
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  - Rak, Z., C. M. Rost, M. Lim, P. Sarker, C. Toher, S. Curtarolo, J. P. Maria, and D. W. Brenner. “Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations.” Journal of Applied Physics 120, no. 9 (September 7, 2016). https://doi.org/10.1063/1.4962135.
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  - Perim, Eric, Dongwoo Lee, Yanhui Liu, Cormac Toher, Pan Gong, Yanglin Li, W Neal Simmons, et al. “Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases.” Nature Communications 7 (August 2, 2016): 12315. https://doi.org/10.1038/ncomms12315.
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  - Rosenbrock, C. W., W. S. Morgan, G. L. W. Hart, S. Curtarolo, and R. W. Forcade. “Numerical algorithm for ṕolya enumeration theorem.” Acm Journal of Experimental Algorithmics 21, no. 1 (August 1, 2016). https://doi.org/10.1145/2955094.
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  - Agapito, L. A., M. Fornari, D. Ceresoli, A. Ferretti, S. Curtarolo, and M. B. Nardelli. “Accurate tight-binding Hamiltonians for two-dimensional and layered materials.” Physical Review B 93, no. 12 (March 22, 2016). https://doi.org/10.1103/PhysRevB.93.125137.
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  - Usanmaz, Demet, Pinku Nath, Jose J. Plata, Gus L. W. Hart, Ichiro Takeuchi, Marco Buongiorno Nardelli, Marco Fornari, and Stefano Curtarolo. “First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides.” Physical Chemistry Chemical Physics : Pccp 18, no. 6 (February 2016): 5005–11. https://doi.org/10.1039/c5cp06891f.
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  - Agapito, L. A., S. Ismail-Beigi, S. Curtarolo, M. Fornari, and M. B. Nardelli. “Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets.” Physical Review B 93, no. 3 (January 5, 2016). https://doi.org/10.1103/PhysRevB.93.035104.
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  - Roekeghem, A., J. Carrete, C. Oses, S. Curtarolo, and N. Mingo. “High-throughput computation of thermal conductivity of high-temperature solid phases: The case of oxide and fluoride perovskites.” Physical Review X 6, no. 4 (January 1, 2016). https://doi.org/10.1103/PhysRevX.6.041061.
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  - Tang, Yinglu, Zachary M. Gibbs, Luis A. Agapito, Guodong Li, Hyun-Sik Kim, Marco Buongiorno Nardelli, Stefano Curtarolo, and G Jeffrey Snyder. “Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites.” Nature Materials 14, no. 12 (December 2015): 1223–28. https://doi.org/10.1038/nmat4430.
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  - Calderon, C. E., J. J. Plata, C. Toher, C. Oses, O. Levy, M. Fornari, A. Natan, et al. “The AFLOW standard for high-throughput materials science calculations.” Computational Materials Science 108 (October 1, 2015): 233–38. https://doi.org/10.1016/j.commatsci.2015.07.019.
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  - Rost, Christina M., Edward Sachet, Trent Borman, Ali Moballegh, Elizabeth C. Dickey, Dong Hou, Jacob L. Jones, Stefano Curtarolo, and Jon-Paul Maria. “Entropy-stabilized oxides.” Nature Communications 6 (September 29, 2015): 8485. https://doi.org/10.1038/ncomms9485.
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  - Gopal, P., M. Fornari, S. Curtarolo, L. A. Agapito, L. S. I. Liyanage, and M. B. Nardelli. “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 91, no. 24 (June 4, 2015). https://doi.org/10.1103/PhysRevB.91.245202.
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  - Mehl, M. J., D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo. “Finding the stable structures of N1-xWx with an ab initio high-throughput approach.” Physical Review B Condensed Matter and Materials Physics 91, no. 18 (May 26, 2015). https://doi.org/10.1103/PhysRevB.91.184110.
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  - Sachet, Edward, Christopher T. Shelton, Joshua S. Harris, Benjamin E. Gaddy, Douglas L. Irving, Stefano Curtarolo, Brian F. Donovan, et al. “Dysprosium-doped cadmium oxide as a gateway material for mid-infrared plasmonics.” Nature Materials 14, no. 4 (April 2015): 414–20. https://doi.org/10.1038/nmat4203.
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  - Isayev, O., D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo. “Materials cartography: Representing and mining materials space using structural and electronic fingerprints.” Chemistry of Materials 27, no. 3 (February 10, 2015): 735–43. https://doi.org/10.1021/cm503507h.
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  - Agapito, L. A., S. Curtarolo, and M. B. Nardelli. “Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery.” Physical Review X 5, no. 1 (January 1, 2015). https://doi.org/10.1103/PhysRevX.5.011006.
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  - Curtarolo, S., L. A. Agapito, and M. Buongiorno Nardelli. “Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional for accelerated materials discovery.” Phys. Rev. X 5, no. 011006 (2015).
  - Jong, Maarten de, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony Gamst, Marcel Sluiter, et al. “Charting the complete elastic properties of inorganic crystalline compounds.” Scientific Data 2 (January 2015): 150009. https://doi.org/10.1038/sdata.2015.9.
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  - Yong, J., Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Takeuchi, and R. L. Greene. “Robust topological surface state in Kondo insulator SmB6 thin films.” Applied Physics Letters 105, no. 22 (December 1, 2014). https://doi.org/10.1063/1.4902865.
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  - Toher, C., J. J. Plata, O. Levy, M. De Jong, M. Asta, M. B. Nardelli, and S. Curtarolo. “High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model.” Physical Review B Condensed Matter and Materials Physics 90, no. 17 (November 12, 2014). https://doi.org/10.1103/PhysRevB.90.174107.
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  - Curtarolo, Stefano, Gus L. W. Hart, Marco Buongiorno Nardelli, Natalio Mingo, Stefano Sanvito, and Ohad Levy. “The high-throughput highway to computational materials design.” Nature Materials 12, no. 3 (March 2013): 191–201. https://doi.org/10.1038/nmat3568.
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  - “Fuelling discovery by sharing.” Nature Materials 12, no. 3 (March 2013): 173. https://doi.org/10.1038/nmat3594.
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  - Yang, Kesong, Wahyu Setyawan, Shidong Wang, Marco Buongiorno Nardelli, and Stefano Curtarolo. “A search model for topological insulators with high-throughput robustness descriptors.” Nature Materials 11, no. 7 (May 13, 2012): 614–19. https://doi.org/10.1038/nmat3332.
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  - Chepulskii, R. V., and S. Curtarolo. “Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method.” Applied Physics Letters 99, no. 26 (December 26, 2011). https://doi.org/10.1063/1.3671992.
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  - Jahnátek, M., O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo. “Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations.” Physical Review B Condensed Matter and Materials Physics 84, no. 21 (December 20, 2011). https://doi.org/10.1103/PhysRevB.84.214110.
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  - Curtarolo, S., W. Setyawan, and R. D. Diehl. “Gas-surface interactions on quasicrystals.” Israel Journal of Chemistry 51, no. 11–12 (December 1, 2011): 1304–13. https://doi.org/10.1002/ijch.201100129.
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  - Wang, S., Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo. “Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations.” Physical Review X 1, no. 2 (December 1, 2011): 1–8. https://doi.org/10.1103/PhysRevX.1.021012.
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  - Shin, H., M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl. “Ordering and growth of Xe films on the 10-fold quasicrystalline approximant Al13Co4(100) surface.” Physical Review B Condensed Matter and Materials Physics 84, no. 11 (September 27, 2011). https://doi.org/10.1103/PhysRevB.84.115454.
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  - Taylor, R. H., S. Curtarolo, and G. L. W. Hart. “Guiding the experimental discovery of magnesium alloys.” Physical Review B Condensed Matter and Materials Physics 84, no. 8 (August 19, 2011). https://doi.org/10.1103/PhysRevB.84.084101.
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  - Setyawan, Wahyu, Romain M. Gaume, Stephanie Lam, Robert S. Feigelson, and Stefano Curtarolo. “High-throughput combinatorial database of electronic band structures for inorganic scintillator materials.” Acs Combinatorial Science 13, no. 4 (July 2011): 382–90. https://doi.org/10.1021/co200012w.
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  - Chepulskii, Roman V., and Stefano Curtarolo. “Ab initio insights on the shapes of platinum nanocatalysts.” Acs Nano 5, no. 1 (January 25, 2011): 247–54. https://doi.org/10.1021/nn102570c.
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  - Mehl, M. J., G. L. W. Hart, and S. Curtarolo. “Density functional study of the L10-αIrV transition in IrV and RhV.” Journal of Alloys and Compounds 509, no. 3 (January 21, 2011): 560–67. https://doi.org/10.1016/j.jallcom.2010.08.102.
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  - Levy, Ohad, Michal Jahnátek, Roman V. Chepulskii, Gus L. W. Hart, and Stefano Curtarolo. “Ordered structures in rhenium binary alloys from first-principles calculations.” Journal of the American Chemical Society 133, no. 1 (January 2011): 158–63. https://doi.org/10.1021/ja1091672.
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  - Poduska, Kristin M., Lior Regev, Elisabetta Boaretto, Lia Addadi, Steve Weiner, Leeor Kronik, and Stefano Curtarolo. “Decoupling local disorder and optical effects in infrared spectra: differentiating between calcites with different origins.” Advanced Materials (Deerfield Beach, Fla.) 23, no. 4 (January 2011): 550–54. https://doi.org/10.1002/adma.201003890.
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  - Chepulskii, R. V., and S. Curtarolo. “First principles study of Ag, Au, and Cu surface segregation in FePt-L 10.” Applied Physics Letters 97, no. 22 (November 29, 2010). https://doi.org/10.1063/1.3522652.
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  - Cervantes-Sodi, Felipe, Thomas P. McNicholas, Jay G. Simmons, Jie Liu, Gabor Csányi, Andrea C. Ferrari, and Stefano Curtarolo. “Viscous state effect on the activity of Fe nanocatalysts.” Acs Nano 4, no. 11 (November 2010): 6950–56. https://doi.org/10.1021/nn101883s.
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  - Setyawan, W., and S. Curtarolo. “High-throughput electronic band structure calculations: Challenges and tools.” Computational Materials Science 49, no. 2 (August 1, 2010): 299–312. https://doi.org/10.1016/j.commatsci.2010.05.010.
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  - Levy, O., G. L. W. Hart, and S. Curtarolo. “Structure maps for hcp metals from first-principles calculations.” Physical Review B Condensed Matter and Materials Physics 81, no. 17 (May 10, 2010). https://doi.org/10.1103/PhysRevB.81.174106.
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  - Levy, O., G. L. W. Hart, and S. Curtarolo. “Hafnium binary alloys from experiments and first principles.” Acta Materialia 58, no. 8 (May 1, 2010): 2887–97. https://doi.org/10.1016/j.actamat.2010.01.017.
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  - Taylor, Richard H., Stefano Curtarolo, and Gus L. W. Hart. “Predictions of the Pt(8)Ti phase in unexpected systems.” Journal of the American Chemical Society 132, no. 19 (May 2010): 6851–54. https://doi.org/10.1021/ja101890k.
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  - Levy, Ohad, Gus L. W. Hart, and Stefano Curtarolo. “Uncovering compounds by synergy of cluster expansion and high-throughput methods.” Journal of the American Chemical Society 132, no. 13 (April 2010): 4830–33. https://doi.org/10.1021/ja9105623.
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  - Chepulskii, R. V., W. H. Butler, A. van de Walle, and S. Curtarolo. “Surface segregation in nanoparticles from first principles: The case of FePt.” Scripta Materialia 62, no. 4 (February 1, 2010): 179–82. https://doi.org/10.1016/j.scriptamat.2009.10.019.
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  - Taylor, R. H., S. Curtarolo, and G. L. W. Hart. “Ordered magnesium-lithium alloys: First-principles predictions.” Physical Review B Condensed Matter and Materials Physics 81, no. 2 (January 26, 2010). https://doi.org/10.1103/PhysRevB.81.024112.
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  - Curtaroloa, S., N. Awasthia, W. Setyawana, N. Lia, A. Jianga, T. Y. Tan, E. Morab, K. Boltonc, and A. R. Harutyunyanb. “Thermodynamics of carbon in iron nanoparticles at low temperature: Reduced solubility and size-induced nucleation of cementite.” Physics Procedia 6 (January 1, 2010): 16–26. https://doi.org/10.1016/j.phpro.2010.09.023.
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  - Levy, Ohad, Roman V. Chepulskii, Gus L. W. Hart, and Stefano Curtarolo. “The new face of rhodium alloys: revealing ordered structures from first principles.” Journal of the American Chemical Society 132, no. 2 (January 2010): 833–37. https://doi.org/10.1021/ja908879y.
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  - Chepulskii, R. V., and S. Curtarolo. “Calculation of solubility in titanium alloys from first principles.” Acta Materialia 57, no. 18 (October 1, 2009): 5314–23. https://doi.org/10.1016/j.actamat.2009.07.037.
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  - Setyawan, W., R. M. Gaume, R. S. Feigelson, and S. Curtarolo. “Comparative study of nonproportionality and electronic band structures features in scintillator materials.” Ieee Transactions on Nuclear Science 56, no. 5 (October 1, 2009): 2989–96. https://doi.org/10.1109/TNS.2009.2027019.
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  - Li, H. I., K. Pussi, K. J. Hanna, L. L. Wang, D. D. Johnson, H. P. Cheng, H. Shin, et al. “Surface geometry of C(60) on Ag(111).” Physical Review Letters 103, no. 5 (July 27, 2009): 056101. https://doi.org/10.1103/physrevlett.103.056101.
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  - Chepulskii, R. V., and S. Curtarolo. “First-principles solubilities of alkali and alkaline-earth metals in Mg-B alloys.” Physical Review B Condensed Matter and Materials Physics 79, no. 13 (April 1, 2009). https://doi.org/10.1103/PhysRevB.79.134203.
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  - Ke, San-Huang, Weitao Yang, Stefano Curtarolo, and Harold U. Baranger. “Thermopower of molecular junctions: an ab initio study.” Nano Letters 9, no. 3 (March 2009): 1011–14. https://doi.org/10.1021/nl8031229.
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  - Setyawan, Wahyu, Renee D. Diehl, and Stefano Curtarolo. “Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces.” Physical Review Letters 102, no. 5 (February 3, 2009): 055501. https://doi.org/10.1103/physrevlett.102.055501.
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  - Bolton, K., F. Ding, A. Börjesson, W. Zhu, H. Duan, A. Rosén, A. R. Harutyunyan, and S. Curtarolo. “Computational studies of catalytic particles for carbon nanotube growth.” Journal of Computational and Theoretical Nanoscience 6, no. 1 (January 1, 2009): 1–15. https://doi.org/10.1166/jctn.2009.1001.
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  - Duan, Haiming, Arne Rosén, Avetik Harutyunyan, Stefano Curtarolo, and Kim Bolton. “Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth.” Journal of Nanoscience and Nanotechnology 8, no. 11 (November 2008): 6170–77. https://doi.org/10.1166/jnn.2008.sw12.
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  - Kolmogorov, A. N., M. Calandra, and S. Curtarolo. “Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors.” Physical Review B Condensed Matter and Materials Physics 78, no. 9 (September 29, 2008). https://doi.org/10.1103/PhysRevB.78.094520.
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  - Curtarolo, S., N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan. “Influence of Mo on the Fe:Mo:C nanocatalyst thermodynamics for single-walled carbon nanotube growth.” Physical Review B Condensed Matter and Materials Physics 78, no. 5 (August 7, 2008). https://doi.org/10.1103/PhysRevB.78.054105.
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  - Diehl, R. D., W. Setyawan, and S. Curtarolo. “Gas adsorption on quasicrystalline surfaces.” Journal of Physics Condensed Matter 20, no. 31 (August 6, 2008). https://doi.org/10.1088/0953-8984/20/31/314007.
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  - Harutyunyan, A. R., N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo. “Reduced carbon solubility in Fe nanoclusters and implications for the growth of single-walled carbon nanotubes.” Physical Review Letters 100, no. 19 (May 14, 2008): 195502. https://doi.org/10.1103/physrevlett.100.195502.
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  - Börjesson, A., S. Curtarolo, A. R. Harutyunyan, and K. Bolton. “Computational study of the thermal behavior of iron clusters on a porous substrate.” Physical Review B Condensed Matter and Materials Physics 77, no. 11 (March 27, 2008). https://doi.org/10.1103/PhysRevB.77.115450.
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  - Diehl, R. D., 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.” Philosophical Magazine 87, no. 18–21 (July 1, 2007): 2973–80. https://doi.org/10.1080/14786430701370843.
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  - Duan, H., F. Ding, A. Rosén, A. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton. “Initial growth of single-walled carbon nanotubes on supported iron clusters: A molecular dynamics study.” European Physical Journal D 43, no. 1–3 (July 1, 2007): 185–89. https://doi.org/10.1140/epjd/e2007-00109-6.
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  - Jiang, A., N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Börjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo. “Theoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticles.” Physical Review B Condensed Matter and Materials Physics 75, no. 20 (May 17, 2007). https://doi.org/10.1103/PhysRevB.75.205426.
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  - Harutyunyan, A. R., 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.” Applied Physics Letters 90, no. 16 (April 30, 2007). https://doi.org/10.1063/1.2730730.
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  - Calandra, M., A. N. Kolmogorov, and S. Curtarolo. “Search for high Tc in layered structures: The case of LiB.” Physical Review B Condensed Matter and Materials Physics 75, no. 14 (April 16, 2007). https://doi.org/10.1103/PhysRevB.75.144506.
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  - Duan, H., F. Ding, A. Rosén, A. R. Harutyunyan, S. Curtarolo, and K. Bolton. “Size dependent melting mechanisms of iron nanoclusters.” Chemical Physics 333, no. 1 (March 6, 2007): 57–62. https://doi.org/10.1016/j.chemphys.2007.01.005.
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  - Setyawan, W., R. D. Diehl, N. Ferralis, M. W. Cole, and S. Curtarolo. “Noble gas films on a decagonal AlNiCo quasicrystal.” Journal of Physics Condensed Matter 19, no. 1 (January 10, 2007). https://doi.org/10.1088/0953-8984/19/1/016007.
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  - Diehl, R. D., 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.” Philosophical Magazine 87, no. 18–21 (2007): 2973–80.
  - Duan, H., F. Ding, A. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton. “H. Duan, F. Ding, A. Harutyunyan, T. Tokune, S. Curtarolo and K. Bolton.” European Journal of Physics D, 2007.
  - Harutyunyan, A. R., N. Awasthi, E. Mora, T. Tokune, A. Jiang, W. Setyawan, K. Bolton, and S. Curtarolo. “The role of carbon solubility in Fe nano-clusters and implications on the growth of single-walled carbon nanotubes (Submitted).” Phys. Rev. Letters, 2007.
  - Kolmogorov, A. N., and S. Curtarolo. “Theoretical study of metal borides stability.” Physical Review B Condensed Matter and Materials Physics 74, no. 22 (December 1, 2006). https://doi.org/10.1103/PhysRevB.74.224507.
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  - Setyawan, W., N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo. “Xe films on a decagonal Al-Ni-Co quasicrystalline surface.” Physical Review B Condensed Matter and Materials Physics 74, no. 12 (October 6, 2006). https://doi.org/10.1103/PhysRevB.74.125425.
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  - Harutyunyan, Avetik R., Elena Mora, Toshio Tokune, Kim Bolton, and Stefano Curtarolo. “FUEL 175-Searching for the ideal catalyst features for the growth of carbon single-walled nanotubes.” Abstracts of Papers of the American Chemical Society 232 (September 10, 2006).
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  - Pussi, K., N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, P. Canfield, I. R. Fisher, and R. D. Diehl. “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 73, no. 18 (May 24, 2006). https://doi.org/10.1103/PhysRevB.73.184203.
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  - Kolmogorov, A. N., and S. Curtarolo. “Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to Mg B2.” Physical Review B Condensed Matter and Materials Physics 73, no. 18 (May 12, 2006). https://doi.org/10.1103/PhysRevB.73.180501.
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  - Ding, F., A. Rosán, S. Curtarolo, and K. Bolton. “Modeling the melting of supported clusters.” Applied Physics Letters 88, no. 13 (April 10, 2006). https://doi.org/10.1063/1.2187950.
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  - Diehl, R. D., N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo. “The ordering of a Xe monolayer on quasicrystalline Al-Ni-Co.” Philosophical Magazine 86, no. 6–8 (February 21, 2006): 863–68. https://doi.org/10.1080/14786430500227970.
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  - Ceder, G., D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo. “Data-mining-driven quantum mechanics for the prediction of structure.” Mrs Bulletin 31, no. 12 (January 1, 2006): 981–85. https://doi.org/10.1557/mrs2006.224.
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  - Curtarolo, Stefano, Wahyu Setyawan, Nicola Ferralis, Renee D. Diehl, and Milton W. Cole. “Evolution of topological order in Xe films on a quasicrystal surface.” Physical Review Letters 95, no. 13 (September 21, 2005): 136104. https://doi.org/10.1103/physrevlett.95.136104.
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  - Curtarolo, S., 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: Computer Coupling of Phase Diagrams and Thermochemistry 29, no. 2 (June 1, 2005): 155–61. https://doi.org/10.1016/j.calphad.2005.04.003.
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  - Curtarolo, S., D. Morgan, and G. Ceder. “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 29, no. 3 (January 1, 2005): 163–211. https://doi.org/10.1016/j.calphad.2005.01.002.
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  - Morgan, D., G. Ceder, and S. Curtarolo. “High-throughput and data mining with ab initio methods.” Measurement Science and Technology 16, no. 1 (January 1, 2005): 296–301. https://doi.org/10.1088/0957-0233/16/1/039.
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  - Wang, Y., 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: Computer Coupling of Phase Diagrams and Thermochemistry 28, no. 1 (March 1, 2004): 79–90. https://doi.org/10.1016/j.calphad.2004.05.002.
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  - Curtarolo, S., M. W. Cole, and R. D. Diehl. “Wetting transition behavior of Xe on Cs and Cs/graphite.” Physical Review B Condensed Matter and Materials Physics 70, no. 11 (January 1, 2004). https://doi.org/10.1103/PhysRevB.70.115403.
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  - Morgan, Dane, Gerbrand Ceder, and Stefano Curtarolo. “Computational crystal structure prediction with high-through-put Ab initio and data mining methods.” Jom 56, no. 11 (2004): 70.
  - Curtarolo, Stefano, Dane Morgan, Kristin Persson, John Rodgers, and Gerbrand Ceder. “Predicting crystal structures with data mining of quantum calculations.” Physical Review Letters 91, no. 13 (September 24, 2003): 135503. https://doi.org/10.1103/physrevlett.91.135503.
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  - Morgan, D., G. Ceder, and S. Curtarolo. “Data mining approach to ab-initio prediction of crystal structure.” Materials Research Society Symposium Proceedings 804 (January 1, 2003): 343–48. https://doi.org/10.1557/proc-804-jj9.25.
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  - Curtarolo, S., and G. Ceder. “Dynamics of an inhomogeneously coarse grained multiscale system.” Physical Review Letters 88, no. 25 I (June 24, 2002): 2555041–44.
  - Curtarolo, Stefano, and Gerbrand Ceder. “Dynamics of an inhomogeneously coarse grained multiscale system.” Physical Review Letters 88, no. 25 Pt 1 (June 10, 2002): 255504. https://doi.org/10.1103/physrevlett.88.255504.
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  - Curtarolo, S., and G. Ceder. “Dynamics and thermodynamics of a system with multiple length scales.” Materials Research Society Symposium Proceedings 731 (January 1, 2002): 9–14. https://doi.org/10.1557/proc-731-w4.4.
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  - Ancilotto, F., S. Curtarolo, F. Toigo, and M. W. Cole. “Evidence concerning drying behavior of Ne near a Cs surface.” Physical Review Letters 87, no. 20 (November 2001): 206103. https://doi.org/10.1103/physrevlett.87.206103.
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  - Capobianco, A. D., M. Midrio, C. G. Someda, and S. Curtarolo. “Lossless tapers, Gaussian beams, free-space modes: standing waves versus through-flowing waves.” Optical and Quantum Electronics 32, no. 10 (October 1, 2000): 1161–73. https://doi.org/10.1023/A:1007046731793.
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  - Capobianco, AD, Midrio, M, Someda, CG, and Curtarolo, S. "Lossless tapers, Gaussian beams, free-space modes: Standing waves versus through-flowing waves." OPTICAL AND QUANTUM ELECTRONICS 32, no. 10 (October 2000): 1161-1173. Full Text Link to Item
  - CURTAROLO, S., M. J. BOJAN, G. STAN, M. W. COLE, and W. A. STEELE. “COMPUTER SIMULATION STUDIES OF WETTING ON HETEROGENEOUS SURFACES.” Adsorption Science and Technology, April 2000. https://doi.org/10.1142/9789812793331_0003.
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  - Curtarolo, S., G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele. “Threshold criterion for wetting at the triple point.” Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics 61, no. 2 (February 2000): 1670–75. https://doi.org/10.1103/physreve.61.1670.
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  - Stan, G., and M. J. Bojan. “Uptake of gases in bundles of carbon nanotubes.” Physical Review B Condensed Matter and Materials Physics 62, no. 3 (January 1, 2000): 2173–80. https://doi.org/10.1103/PhysRevB.62.2173.
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  - Bojan, M. J., G. Stan, S. Curtarolo, W. A. Steele, and M. W. Cole. “Wetting transitions of Ne.” Physical Review E Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics 59, no. 1 (January 1, 1999): 864–73. https://doi.org/10.1103/PhysRevE.59.864.
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  - Capobianco, A. D., M. Midrio, C. G. Someda, and S. Curtarolo. “Lossless tapers, Gaussian beams, free-space modes: Standing waves versus through-flowing waves.” Proceedings of Spie the International Society for Optical Engineering 3666 (January 1, 1999): 199–206.
  - Curtarolo, S., G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele. “Computer simulations of the wetting properties of neon on heterogeneous surfaces.” Physical Review E Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics 59, no. 4 (January 1, 1999): 4402–7. https://doi.org/10.1103/PhysRevE.59.4402.
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  - Stan, G., S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole. “Atoms in nanotubes: Small dimensions and variable dimensionality.” American Journal of Physics 67, no. 12 (January 1, 1999): 1170–76. https://doi.org/10.1119/1.19103.
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  - Calandra, Matteo, Aleksey N. Kolmogorov, and Stefano Curtarolo. “Quest for high Tc in layered structures: the case of LiB,” n.d.
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  - Capobianco, Antonio-D, Stefano Corrias, Stefano Curtarolo, and Carlo G. Someda. “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, n.d.
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- Book Sections
  - Hosseinian, S., D. B. M. M. Fontes, S. Butenko, M. B. Nardelli, M. Fornari, and S. Curtarolo. “The maximum edge weight clique problem: Formulations and solution approaches.” In Springer Optimization and Its Applications, 130:217–37, 2017. https://doi.org/10.1007/978-3-319-68640-0_10.
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- Conference Papers
  - Isayev, Olexandr, Denis Fourches, Eugene N. Muratov, Corey Oses, Stefano Curtarolo, and Alexander Tropsha. “Quantitative materials structure-property relationships (QMSPR) modeling using novel electronic and structural descriptors.” In Abstracts of Papers of the American Chemical Society, Vol. 248. AMER CHEMICAL SOC, 2014.
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  - Isayev, Olexandr, Denis Fourches, Eugene N. Muratov, Kevin Rasch, Stefano Curtarolo, and Alexander Tropsha. “Materials cartography: Navigating through chemical space using structural and electronic fingerprints.” In Abstracts of Papers of the American Chemical Society, Vol. 248. AMER CHEMICAL SOC, 2014.
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  - Curtarolo, Stefano. “Distributed synergies for materials development: The aflowlib.org consortium.” In Abstracts of Papers of the American Chemical Society, Vol. 243. AMER CHEMICAL SOC, 2012.
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  - Ceder, G., S. Curtarolo, D. Morgan, and J. R. Rodgers. “First principles calculated databases for the prediction of intermetallic structure.” In Abstracts of Papers of the American Chemical Society, 226:U303–U303, 2003.
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Teaching & Mentoring
Recent Courses
- ME 555: Advanced Topics in Mechanical Engineering 2021
- ME 555: Advanced Topics in Mechanical Engineering 2020

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