Density Functional Theory Study of Boron Nitride Nanotubes: Calculations of the N-14 and B-11 Nuclear Quadrupole Resonance Parameters

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2008.026 ◽

2008 ◽

Vol 5 (4) ◽

pp. 614-618 ◽

Author(s):

Z. Bagheri ◽

M. Mirzaei ◽

N. L. Hadipour ◽

M. R. Abolhassani

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Nuclear Quadrupole Resonance ◽

Density Functional ◽

Boron Nitride Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Resonance Parameters ◽

Quadrupole Resonance ◽

Nuclear Quadrupole

Download Full-text

A Systematic Investigation of Hydrogen-Bonding Effects on the17O,14N, and2H Nuclear Quadrupole Resonance Parameters of Anhydrous and Monohydrated Cytosine Crystalline Structures: A Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp060301g ◽

2006 ◽

Vol 110 (22) ◽

pp. 10991-10996 ◽

Author(s):

Mahmoud Mirzaei ◽

Fatemeh Elmi ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Nuclear Quadrupole Resonance ◽

Density Functional ◽

Systematic Investigation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Resonance Parameters ◽

Quadrupole Resonance ◽

Nuclear Quadrupole

Download Full-text

Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024417040185 ◽

2017 ◽

Vol 91 (4) ◽

pp. 733-738

Author(s):

Neda Ahmadinejad ◽

Mostafa Talebi Tari

Keyword(s):

Density Functional Theory ◽

Nuclear Quadrupole Resonance ◽

Density Functional ◽

Functional Theory ◽

Resonance Parameters ◽

Quadrupole Resonance ◽

Nuclear Quadrupole ◽

Nuclear Magnetic

Download Full-text

Study of hydrogen bonds in crystalline 5-nitrouracil. Density functional theory calculations of the O-17, N-14, and H-2 nuclear quadrupole resonance parameters

Journal of the Iranian Chemical Society ◽

10.1007/bf03246520 ◽

2009 ◽

Vol 6 (1) ◽

pp. 195-199 ◽

Author(s):

M. Mirzaei ◽

N. L. Hadipour

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonds ◽

Nuclear Quadrupole Resonance ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Resonance Parameters ◽

Quadrupole Resonance ◽

Nuclear Quadrupole

Download Full-text

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

Download Full-text

Influence of Carbon-Doping by Boron/Nitrogen Substitution in Boron Nitride Nanotube, a Density Functional Theory Study of Nuclear Quadrupole Resonance Parameters

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.2655 ◽

2013 ◽

Vol 10 (1) ◽

pp. 48-53 ◽

Author(s):

Jasleen Kaur ◽

Neetu Goel

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Carbon Doping ◽

Boron Nitride Nanotube ◽

Density Functional Theory Study ◽

Functional Theory ◽

Quadrupole Resonance ◽

Nuclear Quadrupole ◽

Nitrogen Substitution ◽

Download Full-text

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

Download Full-text

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

Download Full-text

A density functional theory study on parameters fitting of ultra long armchair ( n , n ) single walled boron nitride nanotubes

Chinese Physics B ◽

10.1088/1674-1056/21/6/060301 ◽

2012 ◽

Vol 21 (6) ◽

pp. 060301 ◽

Author(s):

Yan-Li Wang ◽

Jun-Ping Zhang ◽

Ke-He Su ◽

Xin Wang ◽

Yan Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Boron Nitride Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Density-functional theory study of the interaction mechanism and optical properties of flavonols on the boron nitride nanotubes

International Journal of Quantum Chemistry ◽

10.1002/qua.25514 ◽

2017 ◽

Vol 118 (7) ◽

pp. e25514 ◽

Author(s):

Guohong Fan ◽

Sheng Zhu ◽

Hong Xu

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Boron Nitride ◽

Density Functional ◽

Interaction Mechanism ◽

Boron Nitride Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Single Cr atom supported on boron nitride nanotubes for the reaction of N2O reduction by CO: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2020.148776 ◽

2020 ◽

pp. 148776

Author(s):

Guohong Fan ◽

Qi Wang ◽

Hong Xu ◽

Xiaohua Wang ◽

Xianxian Tu ◽

...

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Boron Nitride Nanotubes ◽

Density Functional Theory Study ◽

N2o Reduction ◽

Functional Theory

Download Full-text