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
343 2000 Theoretical study of native defects in BN nanotubes TM Schmidt, RJ Baierle, P Piquini, A Fazzio
Physical Review B 67 (11), 113407, 2003
183 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
131 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
129 2003 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
127 2007 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
122 2001 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
96 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
79 2006 Mechanism of dopant segregation to J Dabrowski, HJ Müssig, V Zavodinsky, R Baierle, MJ Caldas
Physical Review B 65 (24), 245305, 2002
77 2002 Self-interstitial defect in germanium AJR da Silva, A Janotti, A Fazzio, RJ Baierle, R Mota
Physical Review B 62 (15), 9903, 2000
75 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
69 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
64 2007 Hydrogen interaction with native defects in RJ Baierle, RH Miwa
Physical Review B—Condensed Matter and Materials Physics 76 (20), 205410, 2007
50 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
38 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
32 2015 Ab initio study of an organic molecule interacting with a silicon-doped carbon nanotube SB Fagan, R Mota, RJ Baierle, AJR da Silva, A Fazzio
Diamond and related materials 12 (3-7), 861-863, 2003
32 2003 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
31 2008 