A first-principles study on the adsorption behaviour of methanol and ethanol over C59B heterofullerene

Mehdi D. Esrafili; Nafiseh Mohammadirad

doi:10.1080/00268976.2017.1311423

A first-principles study on the adsorption behaviour of methanol and ethanol over C59B heterofullerene

Molecular Physics ◽

10.1080/00268976.2017.1311423 ◽

2017 ◽

Vol 115 (14) ◽

pp. 1633-1641 ◽

Cited By ~ 7

Author(s):

Mehdi D. Esrafili ◽

Nafiseh Mohammadirad

Keyword(s):

First Principles ◽

Adsorption Behaviour ◽

First Principles Study

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Adsorption behaviour of Si anchored on g-C3N4/graphene van der Waals heterostructure for selective sensing of toxic gases: Insights from a first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2020.146590 ◽

2020 ◽

Vol 525 ◽

pp. 146590 ◽

Cited By ~ 2

Author(s):

Francis Opoku ◽

Penny P. Govender

Keyword(s):

First Principles ◽

Van Der Waals ◽

Adsorption Behaviour ◽

First Principles Study ◽

Toxic Gases ◽

Van Der Waals Heterostructure

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Electronic properties and gas adsorption behaviour of pristine, silicon-, and boron-doped (8, 0) single-walled carbon nanotube: A first principles study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2017.05.003 ◽

2017 ◽

Vol 75 ◽

pp. 85-93 ◽

Cited By ~ 19

Author(s):

Mohd Asyadi Azam ◽

Farizul Muiz Alias ◽

Liew Weng Tack ◽

Raja Noor Amalina Raja Seman ◽

Mohamad Fariz Mohamad Taib

Keyword(s):

Carbon Nanotube ◽

Electronic Properties ◽

First Principles ◽

Gas Adsorption ◽

Adsorption Behaviour ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

First Principles Study ◽

Boron Doped

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Adsorption behaviour of sulfisoxazole molecules on tricycle arsenene nanoribbon - a first-principles study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117635 ◽

2021 ◽

pp. 117635

Author(s):

M.S. Jyothi ◽

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Adsorption Behaviour ◽

First Principles Study

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First principles study on the cadmium adsorption behaviour of MoS2 with structural defects and doping

Solid State Communications ◽

10.1016/j.ssc.2021.114611 ◽

2021 ◽

pp. 114611

Author(s):

Shasha Lv ◽

Shengjie Du ◽

Xueguang Chen ◽

Yuanyuan Liu ◽

Guojing Wang ◽

...

Keyword(s):

First Principles ◽

Structural Defects ◽

Adsorption Behaviour ◽

First Principles Study ◽

Cadmium Adsorption

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FIRST-PRINCIPLES STUDY OF MAGNETISM AND HALF-METALLIC PROPERTIES OF THE D0 QUATERNARY HEUSLER ALLOYS BANYO (Y = K, RB AND CS)

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782012006x ◽

2020 ◽

Vol 111 (11-12(6)) ◽

pp. 819-819

Author(s):

S. BENATMANE ◽

S. CHERID

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Half Metallic ◽

First Principles Study ◽

Quaternary Heusler Alloys

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INSIGHT INTO STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF FULL-HEUSLER ALLOYS CO2YPB (Y = TI, V, FE AND MO): A ﬁRST-PRINCIPLES STUDY

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782017005x ◽

2020 ◽

Vol 112 (5-6(9)) ◽

pp. 312-312

Author(s):

A. ZITOUNI ◽

G. REMIL ◽

B. BOUADJEMI ◽

W. BENSTAALI ◽

T. LANTRI ◽

...

Keyword(s):

Elastic Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Study ◽

Full Heusler ◽

Full Heusler Alloys ◽

Insight Into

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First-Principles Study of Mn-rich Ni-Mn-Ga Alloys: Effect of Disorder on Martensitic Transformation

Shape Memory Alloys ◽

10.21741/9781644900017-22 ◽

2018 ◽

Keyword(s):

Martensitic Transformation ◽

First Principles ◽

First Principles Study ◽

Effect Of Disorder

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Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03690k ◽

2020 ◽

Vol 22 (36) ◽

pp. 20914-20921 ◽

Cited By ~ 1

Author(s):

Rajmohan Muthaiah ◽

Jivtesh Garg

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

High Thermal Conductivity ◽

Biaxial Strain ◽

Length Scales ◽

First Principles Study ◽

Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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Adjustable electronic and optical properties of BlueP/MoS2 van der Waals heterostructure by external strain: a first-principles study

Nanotechnology ◽

10.1088/1361-6528/ab978b ◽

2020 ◽

Vol 31 (37) ◽

pp. 375706 ◽

Cited By ~ 1

Author(s):

Fei Yang ◽

Junnan Han ◽

Le Zhang ◽

Xianhong Tang ◽

Zhenguo Zhuo ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Van Der Waals ◽

Electronic And Optical Properties ◽

First Principles Study ◽

Van Der Waals Heterostructure ◽

External Strain

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Strain effect on electronic structure and thermoelectric properties of orthorhombic SnSe: A first principles study

AIP Advances ◽

10.1063/1.4936636 ◽

2015 ◽

Vol 5 (11) ◽

pp. 117147 ◽

Cited By ~ 22

Author(s):

Do Duc Cuong ◽

S. H. Rhim ◽

Joo-Hyong Lee ◽

Soon Cheol Hong

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

First Principles ◽

Strain Effect ◽

First Principles Study

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