| Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites Y Tang, ZM Gibbs, LA Agapito, G Li, HS Kim, MB Nardelli, S Curtarolo, ... Nature materials, 2015 | 738 | 2015 |
| Reformulation of DFT+ U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery LA Agapito, S Curtarolo, MB Nardelli Physical Review X 5 (1), 011006, 2015 | 293 | 2015 |
| Novel family of chiral-based topological insulators: Elemental tellurium under strain LA Agapito, N Kioussis, WA Goddard III, NP Ong Physical review letters 110 (17), 176401, 2013 | 166 | 2013 |
| Room-temperature high on/off ratio in suspended graphene nanoribbon field-effect transistors MW Lin, C Ling, Y Zhang, HJ Yoon, MMC Cheng, LA Agapito, N Kioussis, ... Nanotechnology 22 (26), 265201, 2011 | 118 | 2011 |
| Adsorption of O, OH, and H2O on Pt-based bimetallic clusters alloyed with Co, Cr, and Ni PB Balbuena, D Altomare, N Vadlamani, S Bingi, LA Agapito, ... The Journal of Physical Chemistry A 108 (30), 6378-6384, 2004 | 100 | 2004 |
| Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix PB Balbuena, D Altomare, L Agapito, JM Seminario The Journal of Physical Chemistry B 107 (49), 13671-13680, 2003 | 100 | 2003 |
| Effective and accurate representation of extended Bloch states on finite Hilbert spaces LA Agapito, A Ferretti, A Calzolari, S Curtarolo, MB Nardelli Physical Review B 88 (16), 165127, 2013 | 88 | 2013 |
| Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal NE Lee, JJ Zhou, LA Agapito, M Bernardi Physical Review B 97 (11), 115203, 2018 | 79 | 2018 |
| 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 | 78 | 2015 |
| Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni JM Seminario, LA Agapito, L Yan, PB Balbuena Chemical physics letters 410 (4), 275-281, 2005 | 76 | 2005 |
| Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets LA Agapito, S Ismail-Beigi, S Curtarolo, M Fornari, MB Nardelli Physical Review B 93 (3), 035104, 2016 | 67 | 2016 |
| Accurate tight-binding Hamiltonians for two-dimensional and layered materials LA Agapito, M Fornari, D Ceresoli, A Ferretti, S Curtarolo, MB Nardelli Physical Review B 93 (12), 125137, 2016 | 63 | 2016 |
| Approaching the intrinsic band gap in suspended high-mobility graphene nanoribbons MW Lin, C Ling, LA Agapito, N Kioussis, Y Zhang, MMC Cheng, WL Wang, ... Physical Review B 84 (12), 125411, 2011 | 60 | 2011 |
| Ab initio electron-phonon interactions using atomic orbital wave functions LA Agapito, M Bernardi Physical Review B 97 (23), 235146, 2018 | 53 | 2018 |
| Electric-field control of magnetism in graphene quantum dots: Ab initio calculations LA Agapito, N Kioussis, E Kaxiras Physical Review B 82 (20), 201411, 2010 | 48 | 2010 |
| Clustering effects on discontinuous gold film nanocells JM Seminario, Y Ma, LA Agapito, L Yan, RA Araujo, S Bingi, N Vadlamani, ... Journal of nanoscience and nanotechnology 4 (7), 907-917, 2004 | 47 | 2004 |
| Strain-induced topological insulator phase transition in HgSe L Winterfeld, LA Agapito, J Li, N Kioussis, P Blaha, YP Chen Physical Review B 87 (7), 075143, 2013 | 43 | 2013 |
| The AFLOW fleet for materials discovery C Toher, C Oses, D Hicks, E Gossett, F Rose, P Nath, D Usanmaz, ... Handbook of Materials Modeling: Methods: Theory and Modeling, 1785-1812, 2020 | 35 | 2020 |
| Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles P D'Amico, L Agapito, A Catellani, A Ruini, S Curtarolo, M Fornari, ... Physical Review B 94 (16), 165166, 2016 | 35 | 2016 |
| Ab initio calculation of a graphene-ribbon-based molecular switch LA Agapito, HP Cheng The Journal of Physical Chemistry C 111 (38), 14266-14273, 2007 | 34 | 2007 |
Marco Buongiorno NardelliRegents Professor of Physics and Composition, UNTVerified email at unt.edu