Luis A. Agapito
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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
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
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
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
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
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
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
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
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
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
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
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
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
Ab initio electron-phonon interactions using atomic orbital wave functions
LA Agapito, M Bernardi
Physical Review B 97 (23), 235146, 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
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
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
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
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
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
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Articles 1–20