Ab initio calculations for a hypothetical material: Silicon nanotubesSB Fagan, RJ Baierle, R Mota, AJR da Silva, A Fazzio
Physical Review B 61 (15), 9994, 2000
349 2000 Theoretical study of native defects in BN nanotubes TM Schmidt, RJ Baierle, P Piquini, A Fazzio
Physical Review B 67 (11), 113407, 2003
185 2003 Electronic and structural properties of silicon-doped carbon nanotubes RJ Baierle, SB Fagan, R Mota, AJR da Silva, A Fazzio
Physical Review B 64 (8), 085413, 2001
165 2001 Hydrogen adsorption on carbon-doped boron nitride nanotube RJ Baierle, P Piquini, TM Schmidt, A Fazzio
The Journal of Physical Chemistry B 110 (42), 21184-21188, 2006
134 2006 Functionalization of carbon nanotubes through the chemical binding of atoms and molecules SB Fagan, AJR da Silva, R Mota, RJ Baierle, A Fazzio
Physical Review B 67 (3), 033405, 2003
130 2003 Stability investigation and thermal behavior of a hypothetical silicon nanotube SB Fagan, R Mota, RJ Baierle, G Paiva, AJR Da Silva, A Fazzio
Journal of Molecular Structure: THEOCHEM 539 (1-3), 101-106, 2001
129 2001 Adsorption of CO and NO molecules on carbon doped boron nitride nanotubes RJ Baierle, TM Schmidt, A Fazzio
Solid State Communications 142 (1-2), 49-53, 2007
128 2007 Vacancy formation process in carbon nanotubes: first-principles approach J Rossato, RJ Baierle, A Fazzio, R Mota
Nano letters 5 (1), 197-200, 2005
108 2005 Optical emission from small Si particles RJ Baierle, MJ Caldas, E Molinari, S Ossicini
Solid State Communications 102 (7), 545-549, 1997
97 1997 Formation energy of native defects in BN nanotubes: an ab initio study P Piquini, RJ Baierle, TM Schmidt, A Fazzio
Nanotechnology 16 (6), 827, 2005
90 2005 Ab initio study of native defects in SiC nanotubesRJ Baierle, P Piquini, LP Neves, RH Miwa
Physical Review B—Condensed Matter and Materials Physics 74 (15), 155425, 2006
80 2006 Mechanism of dopant segregation to J Dabrowski, HJ Müssig, V Zavodinsky, R Baierle, MJ Caldas
Physical Review B 65 (24), 245305, 2002
80 2002 Self-interstitial defect in germanium AJR da Silva, A Janotti, A Fazzio, RJ Baierle, R Mota
Physical Review B 62 (15), 9903, 2000
76 2000 Rationalizing the hydrogen and oxygen evolution reaction activity of two-dimensional hydrogenated silicene and germanene CJ Rupp, S Chakraborty, J Anversa, RJ Baierle, R Ahuja
ACS Applied Materials & Interfaces 8 (2), 1536-1544, 2016
71 2016 Stability and electronic properties of vacancies and antisites in J Rossato, RJ Baierle, W Orellana
Physical Review B—Condensed Matter and Materials Physics 75 (23), 235401, 2007
66 2007 Hydrogen interaction with native defects in RJ Baierle, RH Miwa
Physical Review B—Condensed Matter and Materials Physics 76 (20), 205410, 2007
51 2007 Energetics and structural properties of adsorbed atoms and molecules on silicon-doped carbon nanotubes SB Fagan, R Mota, RJ Baierle, AJR da Silva, A Fazzio
Materials characterization 50 (2-3), 183-187, 2003
39 2003 The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study CJ Rupp, S Chakraborty, R Ahuja, RJ Baierle
Physical Chemistry Chemical Physics 17 (34), 22210-22216, 2015
34 2015 2D dumbbell silicene as a high storage capacity and fast ion diffusion anode for Li-ion batteries DD Vargas, GL Cardoso, PC Piquini, R Ahuja, RJ Baierle
ACS Applied Materials & Interfaces 14 (41), 47262-47271, 2022
33 2022 First-principles study of the adsorption of atomic and molecular hydrogen on J Rossato, RJ Baierle, TM Schmidt, A Fazzio
Physical Review B—Condensed Matter and Materials Physics 77 (3), 035129, 2008
33 2008 