Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites
Tang, Yinglu, Gibbs, Zachary M, Agapito, Luis A, Li, Guodong, Kim, Hyun-Sik, Nardelli, Marco Buongiorno, Curtarolo, Stefano, Snyder, G Jeffrey
Published in Nature materials (01.12.2015)
Published in Nature materials (01.12.2015)
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Journal Article
The AFLOW standard for high-throughput materials science calculations
Calderon, Camilo E., Plata, Jose J., Toher, Cormac, Oses, Corey, Levy, Ohad, Fornari, Marco, Natan, Amir, Mehl, Michael J., Hart, Gus, Buongiorno Nardelli, Marco, Curtarolo, Stefano
Published in Computational materials science (01.10.2015)
Published in Computational materials science (01.10.2015)
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Journal Article
Quantum algorithm for electronic band structures with local tight-binding orbitals
Sherbert, Kyle, Jayaraj, Anooja, Buongiorno Nardelli, Marco
Published in Scientific reports (14.06.2022)
Published in Scientific reports (14.06.2022)
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Journal Article
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
Buongiorno Nardelli, Marco, Cerasoli, Frank T., Costa, Marcio, Curtarolo, Stefano, De Gennaro, Riccardo, Fornari, Marco, Liyanage, Laalitha, Supka, Andrew R., Wang, Haihang
Published in Computational materials science (15.02.2018)
Published in Computational materials science (15.02.2018)
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Journal Article
Quantum computation of silicon electronic band structure
Cerasoli, Frank T, Sherbert, Kyle, S awi ska, Jagoda, Buongiorno Nardelli, Marco
Published in Physical chemistry chemical physics : PCCP (07.10.2020)
Published in Physical chemistry chemical physics : PCCP (07.10.2020)
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Journal Article
Vibrational spectral fingerprinting for chemical recognition of biominerals
Calzolari, Arrigo, Pavan, Barbara, Curtarolo, Stefano, Buongiorno Nardelli, Marco, Fornari, Marco
Published in Chemphyschem (20.04.2020)
Published in Chemphyschem (20.04.2020)
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Journal Article
Coordination corrected ab initio formation enthalpies
Friedrich, Rico, Usanmaz, Demet, Oses, Corey, Supka, Andrew, Fornari, Marco, Buongiorno Nardelli, Marco, Toher, Cormac, Curtarolo, Stefano
Published in npj computational materials (15.05.2019)
Published in npj computational materials (15.05.2019)
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Journal Article
Modification of Molecular Spin Crossover in Ultrathin Films
Pronschinske, Alex, Chen, Yifeng, Lewis, Geoffrey F, Shultz, David A, Calzolari, Arrigo, Buongiorno Nardelli, Marco, Dougherty, Daniel B
Published in Nano letters (10.04.2013)
Published in Nano letters (10.04.2013)
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Journal Article
Ultrathin SnTe films as a route towards all-in-one spintronics devices
Sławińska, Jagoda, Cerasoli, Frank T, Gopal, Priya, Costa, Marcio, Curtarolo, Stefano, Buongiorno Nardelli, Marco
Published in 2d materials (12.02.2020)
Published in 2d materials (12.02.2020)
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Journal Article
Giant spin Hall effect in two-dimensional monochalcogenides
S awi ska, Jagoda, Cerasoli, Frank T, Wang, Haihang, Postorino, Sara, Supka, Andrew, Curtarolo, Stefano, Fornari, Marco, Buongiorno Nardelli, Marco
Published in 2d materials (08.02.2019)
Published in 2d materials (08.02.2019)
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Journal Article
Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers
Calzolari, Arrigo, Chen, Yifeng, Lewis, Geoffrey F, Dougherty, Daniel B, Shultz, David, Buongiorno Nardelli, Marco
Published in The journal of physical chemistry. B (01.11.2012)
Published in The journal of physical chemistry. B (01.11.2012)
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Journal Article
Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature
Costa, Marcio, Schleder, Gabriel R., Mera Acosta, Carlos, Padilha, Antonio C. M., Cerasoli, Frank, Buongiorno Nardelli, Marco, Fazzio, Adalberto
Published in npj computational materials (12.04.2021)
Published in npj computational materials (12.04.2021)
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Journal Article
High-Throughput Computational Search for Half-Metallic Oxides
Liyanage, Laalitha S I, Sławińska, Jagoda, Gopal, Priya, Curtarolo, Stefano, Fornari, Marco, Buongiorno Nardelli, Marco
Published in Molecules (Basel, Switzerland) (25.04.2020)
Published in Molecules (Basel, Switzerland) (25.04.2020)
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Journal Article
Two-Layer High-Throughput: Effective Mass Calculations Including Warping
Supka, Andrew, Mecholsky, Nicholas A., Buongiorno Nardelli, Marco, Curtarolo, Stefano, Fornari, Marco
Published in Engineering (Beijing, China) (01.03.2022)
Published in Engineering (Beijing, China) (01.03.2022)
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Journal Article
Toward Realistic Amorphous Topological Insulators
Costa, Marcio, Schleder, Gabriel R, Buongiorno Nardelli, Marco, Lewenkopf, Caio, Fazzio, Adalberto
Published in Nano letters (11.12.2019)
Published in Nano letters (11.12.2019)
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Journal Article
A search model for topological insulators with high-throughput robustness descriptors
Yang, Kesong, Setyawan, Wahyu, Wang, Shidong, Buongiorno Nardelli, Marco, Curtarolo, Stefano
Published in Nature materials (13.05.2012)
Published in Nature materials (13.05.2012)
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Journal Article