| The 2019 materials by design roadmap K Alberi, MB Nardelli, A Zakutayev, L Mitas, S Curtarolo, A Jain, M Fornari, ... Journal of Physics D: Applied Physics 52 (1), 013001, 2018 | 316 | 2018 |
| The AFLOW standard for high-throughput materials science calculations CE Calderon, JJ Plata, C Toher, C Oses, O Levy, M Fornari, A Natan, ... Computational Materials Science 108, 233-238, 2015 | 288 | 2015 |
| BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis G Pizzi, D Volja, B Kozinsky, M Fornari, N Marzari Computer Physics Communications 185 (1), 422-429, 2014 | 277 | 2014 |
| Band degeneracy, low thermal conductivity, and high thermoelectric figure of merit in SnTe–CaTe alloys R Al Rahal Al Orabi, NA Mecholsky, J Hwang, W Kim, JS Rhyee, D Wee, ... Chemistry of Materials 28 (1), 376-384, 2016 | 261 | 2016 |
| Screening for high-performance piezoelectrics using high-throughput density functional theory R Armiento, B Kozinsky, M Fornari, G Ceder Physical Review B 84 (1), 014103, 2011 | 162 | 2011 |
| Machine learning the voltage of electrode materials in metal-ion batteries RP Joshi, J Eickholt, L Li, M Fornari, V Barone, JE Peralta ACS applied materials & interfaces 11 (20), 18494-18503, 2019 | 120 | 2019 |
| Possible coexistence of rotational and ferroelectric lattice distortions in rhombohedral PbZr x Ti 1− x O 3 M Fornari, DJ Singh Physical Review B 63 (9), 092101, 2001 | 120 | 2001 |
| Interplay between A-site and B-site driven instabilities in perovskites M Ghita, M Fornari, DJ Singh, SV Halilov Physical Review B 72 (5), 054114, 2005 | 116 | 2005 |
| High-performance thermoelectric bulk colusite by process controlled structural disordering C Bourges, Y Bouyrie, AR Supka, R Al Rahal Al Orabi, P Lemoine, ... Journal of the American Chemical Society 140 (6), 2186-2195, 2018 | 113 | 2018 |
| Electronic structure and thermoelectric prospects of phosphide skutterudites M Fornari, DJ Singh Physical Review B 59 (15), 9722, 1999 | 92 | 1999 |
| PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including … MB Nardelli, FT Cerasoli, M Costa, S Curtarolo, R De Gennaro, M Fornari, ... Computational Materials Science 143, 462-472, 2018 | 91 | 2018 |
| Ultralow lattice thermal conductivity and enhanced thermoelectric performance in SnTe: Ga materials R Al Rahal Al Orabi, J Hwang, CC Lin, R Gautier, B Fontaine, W Kim, ... Chemistry of Materials 29 (2), 612-620, 2017 | 90 | 2017 |
| Effects of filling in CoSb 3: Local structure, band gap, and phonons from first principles D Wee, B Kozinsky, N Marzari, M Fornari Physical Review B 81 (4), 045204, 2010 | 88 | 2010 |
| AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians AR Supka, TE Lyons, L Liyanage, P D’Amico, RAR Al Orabi, S Mahatara, ... Computational Materials Science 136, 76-84, 2017 | 85 | 2017 |
| The role of copper in the thermal conductivity of thermoelectric oxychalcogenides: do lone pairs matter? P Vaqueiro, RAR Al Orabi, SDN Luu, G Guelou, AV Powell, RI Smith, ... Physical Chemistry Chemical Physics 17 (47), 31735-31740, 2015 | 84 | 2015 |
| OPTIMADE, an API for exchanging materials data CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ... Scientific data 8 (1), 217, 2021 | 80 | 2021 |
| An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library JJ Plata, P Nath, D Usanmaz, J Carrete, C Toher, M de Jong, M Asta, ... npj Computational Materials 3 (1), 45, 2017 | 77 | 2017 |
| Theory of band warping and its effects on thermoelectronic transport properties NA Mecholsky, L Resca, IL Pegg, M Fornari Physical Review B 89 (15), 155131, 2014 | 76 | 2014 |
| Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids C Toher, C Oses, JJ Plata, D Hicks, F Rose, O Levy, M de Jong, M Asta, ... Physical Review Materials 1 (1), 015401, 2017 | 73 | 2017 |
| Improved predictions of the physical properties of Zn-and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional P Gopal, M Fornari, S Curtarolo, LA Agapito, LSI Liyanage, MB Nardelli Physical Review B 91 (24), 245202, 2015 | 72 | 2015 |
Marco Buongiorno NardelliRegents Professor of Physics and Composition, UNTVerified email at unt.edu
