Theoretical study of noncovalent functionalization of BN nanotubes by various aromatic molecules

Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene

Journal of Molecular Modeling ◽

10.1007/s00894-021-04806-0 ◽

2021 ◽

Vol 27 (6) ◽

Author(s):

Mariana Zancan Tonel ◽

Ivana Zanella ◽

Solange Binotto Fagan

Keyword(s):

Theoretical Study ◽

Theoretical study of hydrogen atom adsorbed on carbon-doped BN nanotubes

Physics Letters A ◽

10.1016/j.physleta.2006.04.100 ◽

2006 ◽

Vol 357 (4-5) ◽

pp. 369-373 ◽

Cited By ~ 46

Author(s):

Feng Li ◽

Yueyuan Xia ◽

Mingwen Zhao ◽

Xiangdong Liu ◽

Boda Huang ◽

...

Keyword(s):

Hydrogen Atom ◽

Theoretical Study ◽

Carbon Doped ◽

Theoretical study of defects of BN nanotubes: A molecular-mechanics study

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2005.04.004 ◽

2005 ◽

Vol 28 (4) ◽

pp. 419-422 ◽

Cited By ~ 9

Author(s):

Won Ha Moon ◽

Ho Jung Hwang

Keyword(s):

Molecular Mechanics ◽

Theoretical Study ◽

Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02341b ◽

2015 ◽

Vol 17 (1) ◽

pp. 575-587 ◽

Cited By ~ 22

Author(s):

Nicolás Ramos-Berdullas ◽

Ignacio Pérez-Juste ◽

Christian Van Alsenoy ◽

Marcos Mandado

Keyword(s):

Theoretical Study ◽

Carbon Allotropes ◽

The suitability of implicitly dispersion-corrected functionals in studies of adsorption of aromatic molecules on carbon allotropes is investigated.

Theoretical study of homogeneous electron self-exchange in polar aromatic molecules: the role of the reactant structure

Journal of Electroanalytical Chemistry ◽

10.1016/0022-0728(93)03204-3 ◽

1994 ◽

Vol 370 (1-2) ◽

pp. 33-39 ◽

Cited By ~ 4

Author(s):

M.V. Vener ◽

N.T. Ioffe ◽

A.V. Cheprakov ◽

V.G. Mairanovsky

Keyword(s):

Theoretical Study ◽

Synthesis, mesomorphic properties, and theoretical study of benzothiazole-aromatic molecules with ester- and azomethine-linking groups

Liquid Crystals ◽

10.1080/02678292.2021.1934742 ◽

2021 ◽

pp. 1-14

Author(s):

Uhood J Al-Hamdani ◽

Ahmed M. Jassem ◽

Adil M. Dhumad ◽

Saja a Al-Shlshat

Keyword(s):

Theoretical Study ◽

Aromatic Molecules ◽

Mesomorphic Properties

Theoretical study of native defects in BN nanotubes

Physical Review B ◽

10.1103/physrevb.67.113407 ◽

2003 ◽

Vol 67 (11) ◽

Cited By ~ 135

Author(s):

T. M. Schmidt ◽

R. J. Baierle ◽

P. Piquini ◽

A. Fazzio

Keyword(s):

Theoretical Study ◽

Native Defects ◽

Theoretical study of Si impurities in BN nanotubes

The European Physical Journal B ◽

10.1140/epjb/e2004-00146-5 ◽

2004 ◽

Vol 38 (3) ◽

pp. 515-518 ◽

Cited By ~ 21

Author(s):

S. Guerini ◽

T. Kar ◽

P. Piquini

Keyword(s):

Theoretical Study ◽

Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes

Physical Chemistry Chemical Physics ◽

10.1039/c1cp20534j ◽

2011 ◽

Vol 13 (24) ◽

pp. 11766 ◽

Cited By ~ 32

Author(s):

Yu Zhao ◽

Xiaojun Wu ◽

Jinlong Yang ◽

Xiao Cheng Zeng

Keyword(s):

Boron Nitride ◽

Ab Initio ◽

Theoretical Study ◽

Boron Nitride Nanotubes ◽

Electric-field-induced nonlinear optical switches of all-metal spherical aromatic molecules with infrared transparency: a theoretical study

New Journal of Chemistry ◽

10.1039/c7nj03878j ◽

2018 ◽

Vol 42 (2) ◽

pp. 1031-1036 ◽

Cited By ~ 6

Author(s):

Jianhua Hou ◽

Yajin Liu ◽

Xin Zhang ◽

Qian Duan ◽

Dayong Jiang ◽

...

Keyword(s):

Electric Field ◽

Nonlinear Optical ◽

Theoretical Study ◽

Optical Switches ◽

Two new all-metal spherical aromatic molecules Be6Li8 and Be6Li14 have been designed theoretically.