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, 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
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(919) 660-5506
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http://materials.duke.edu
- Background
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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
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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, 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, 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
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In the News
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NOV 26, 2018 Pratt School of Engineering -
JUN 2, 2017 Pratt School of Engineering -
MAY 5, 2016 Nature -
OCT 1, 2015 -
AUG 25, 2015 -
NOV 17, 2014 Duke Research Blog -
JAN 5, 2014 -
NOV 22, 2013 Scientific American -
JUN 18, 2013
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Awards & Honors
- 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
- DOD-MURI Award, Topological decompositions and spectral sampling algorithms for elements substitution in critical technologies. Duke University, UMD, UNT, CMU, BYU. 2013
- Fellow. American Physical Society. 2013
- Stansell Distinguished Research Award. Duke University. 2013
- Best Paper Award. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry). July 2008
- MRS Silver Medal Graduate Student Award. Materials Research Society. July 2008
- NSF Early CAREER Award. National Science Foundation. July 2008
- ONR Young Investigator Program Award. Office of Naval Research. July 2008
- Faculty Early Career Development (CAREER) Program. National Science Foundation. 2007
- Presidential Early Career Awards for Scientists and Engineers. President of the United States of America. 2007
- Research
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Selected Grants
- NRT-HDR: Harnessing AI for Autonomous Material Design awarded by National Science Foundation 2020 - 2025
- 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
- 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
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Selected Publications
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Academic Articles
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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, January 1, 2020. https://doi.org/10.1002/aic.17051.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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).
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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“Fuelling discovery by sharing.” Nature Materials 12, no. 3 (March 2013): 173. https://doi.org/10.1038/nmat3594.Full Text
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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 (July 2012): 614–19. https://doi.org/10.1038/nmat3332.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text Link to Item
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text Open Access Copy
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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.Full Text Open Access Copy
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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.Full Text
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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.Full Text Open Access Copy
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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.Full Text
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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.Full Text Open Access Copy
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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.Full Text Open Access Copy
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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.Full Text
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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.Full Text Open Access Copy
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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.Full Text
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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.Full Text Open Access Copy
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.
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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.
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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.
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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.Full Text
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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.Full Text
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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).Link to Item
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.
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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.Full Text
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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.Full Text
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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.
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
- 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
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.
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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.Full Text
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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.Full Text
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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.Link to Item
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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.Link to Item
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Book Sections
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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.Full Text
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Conference Papers
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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.Link to Item
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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.Link to Item
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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.Link to Item
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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.Link to Item
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- Teaching & Mentoring
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Recent Courses
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