Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study

Journal of Molecular Modeling ◽

10.1007/s00894-017-3536-0 ◽

2017 ◽

Vol 23 (12) ◽

Author(s):

R. Ponce-Pérez ◽

Gregorio H. Cocoletzi ◽

Noboru Takeuchi

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Density Functional Theory Study ◽

Chain Reaction ◽

Functional Theory

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Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

International Journal of Quantum Chemistry ◽

10.1002/qua.26680 ◽

2021 ◽

Author(s):

B. Chettri ◽

P. K. Patra ◽

Lalmuanchhana ◽

Lalhriatzuala ◽

Swati Verma ◽

...

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

Hole Injection ◽

Density Functional Theory Study ◽

Electron Hole ◽

Functional Theory ◽

Magnetic States

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Zig-zag boron nitride nanotubes functionalization with acetylene molecules: a density functional theory study

10.1007/s10450-018-9985-7 ◽

2018 ◽

Vol 25 (1) ◽

pp. 63-74 ◽

Author(s):

R. Ponce-Pérez ◽

Gregorio H. Cocoletzi ◽

Noboru Takeuchi

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Boron Nitride Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Encapsulation of a Polymeric Nitrogen N8 Chain inside Boron Nitride Nanotube

Proceedings of the 2015 2nd International Conference on Machinery, Materials Engineering, Chemical Engineering and Biotechnology ◽

10.2991/mmeceb-15.2016.174 ◽

2016 ◽

Author(s):

XiuLi Feng

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Boron Nitride Nanotube ◽

Density Functional Theory Study ◽

Functional Theory ◽

Polymeric Nitrogen

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The effects of O2and H2O adsorbates on field-emission properties of an (8, 0) boron nitride nanotube: a density functional theory study

Nanotechnology ◽

10.1088/0957-4484/20/8/085704 ◽

2009 ◽

Vol 20 (8) ◽

pp. 085704 ◽

Author(s):

Jing-xiang Zhao ◽

Yi-hong Ding

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Field Emission ◽

Density Functional ◽

Boron Nitride Nanotube ◽

Density Functional Theory Study ◽

Functional Theory ◽

Emission Properties ◽

Field Emission Properties

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Density functional theory study towards capability of Ga-doped boron nitride nanosheet as a nanocarrier for 3-allyl-2 selenohydantoin anticancer drug delivery

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2020.114437 ◽

2021 ◽

Vol 126 ◽

pp. 114437

Author(s):

Morteza Rouhani

Keyword(s):

Drug Delivery ◽

Density Functional Theory ◽

Boron Nitride ◽

Anticancer Drug ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Anticancer Drug Delivery ◽

Boron Nitride Nanosheet

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A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

Catalysis Today ◽

10.1016/j.cattod.2011.02.043 ◽

2011 ◽

Vol 175 (1) ◽

pp. 271-275 ◽

Author(s):

Yan Jiao ◽

Aijun Du ◽

Zhonghua Zhu ◽

Victor Rudolph ◽

Gao Qing (Max) Lu ◽

...

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Co2 Capture ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: A first-principles density-functional theory study

Physical Review B ◽

10.1103/physrevb.81.024107 ◽

2010 ◽

Vol 81 (2) ◽

Author(s):

M. Topsakal ◽

S. Ciraci

Keyword(s):

Density Functional Theory ◽

Plastic Deformation ◽

Boron Nitride ◽

Uniaxial Tension ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Elastic And Plastic Deformation

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Lithium-doped (4,4) Boron nitride nanotube: Density functional theory study of N and B nuclear magnetic shielding and electric field gradient tensors

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.10.028 ◽

2009 ◽

Vol 895 (1-3) ◽

pp. 82-85 ◽

Author(s):

Ahmad Seif ◽

Asadollah Boshra ◽

Majid Seif

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Density Functional ◽

Magnetic Shielding ◽

Boron Nitride Nanotube ◽

Density Functional Theory Study ◽

Functional Theory

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The structural and electronic properties of amine-functionalized boron nitride nanotubes via ammonia plasmas: a density functional theory study

Nanotechnology ◽

10.1088/0957-4484/20/14/145703 ◽

2009 ◽

Vol 20 (14) ◽

pp. 145703 ◽

Author(s):

Fenglei Cao ◽

Wei Ren ◽

Yue-meng Ji ◽

Cunyuan Zhao

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Electronic Properties ◽

Density Functional ◽

Boron Nitride Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Amine Functionalized ◽

Structural And Electronic Properties

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C-doped boron nitride nanotubes for the catalysis of acetylene hydrochlorination: A density functional theory study

Molecular Catalysis ◽

10.1016/j.mcat.2020.110853 ◽

2020 ◽

Vol 488 ◽

pp. 110853 ◽

Author(s):

Qi Wang ◽

Guohong Fan ◽

Hong Xu ◽

Xianxian Tu ◽

Xiaohua Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Boron Nitride Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Acetylene Hydrochlorination

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