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
341 2000 Theoretical study of native defects in BN nanotubes TM Schmidt, RJ Baierle, P Piquini, A Fazzio
Physical Review B 67 (11), 113407, 2003
180 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
160 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 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
127 2006 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
127 2001 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
112 2003 Vacancy formation process in carbon nanotubes: first-principles approach J Rossato, RJ Baierle, A Fazzio, R Mota
Nano letters 5 (1), 197-200, 2005
107 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 nanotubes RJ Baierle, P Piquini, LP Neves, RH Miwa
Physical Review B 74 (15), 155425, 2006
79 2006 Mechanism of dopant segregation to interfaces J Dabrowski, HJ Müssig, V Zavodinsky, R Baierle, MJ Caldas
Physical Review B 65 (24), 245305, 2002
76 2002 Self-interstitial defect in germanium AJR da Silva, A Janotti, A Fazzio, RJ Baierle, R Mota
Physical Review B 62 (15), 9903, 2000
74 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 B C 2 N nanotubes J Rossato, RJ Baierle, W Orellana
Physical Review B 75 (23), 235401, 2007
64 2007 Hydrogen interaction with native defects in SiC nanotubes RJ Baierle, RH Miwa
Physical Review B 76 (20), 205410, 2007
49 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 First-principles study of the adsorption of atomic and molecular hydrogen on nanotubes J Rossato, RJ Baierle, TM Schmidt, A Fazzio
Physical Review B 77 (3), 035129, 2008
31 2008 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
31 2003