Adsorption behaviour of trichloropropane and tetrachloroethylene on δ-phosphorene sheets: A first-principles insight

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113347 ◽

2021 ◽

pp. 113347

Author(s):

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Adsorption Behaviour

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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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A first-principles DFT study on the adsorption behaviour of CO, CO2, and O3 on pristine B24N24 and silicon-decorated B24N24 nanosheet

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426507.2021.1988599 ◽

2021 ◽

pp. 1-8

Author(s):

Md. Mehade Hasan ◽

Md. Humaun Kabir ◽

Md. Alamgir Badsha ◽

Md. Rakib Hossain

Keyword(s):

First Principles ◽

Dft Study ◽

Adsorption Behaviour

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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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NO 2 adsorption behaviour on germanene nanosheet – A first-principles investigation

Superlattices and Microstructures ◽

10.1016/j.spmi.2016.11.032 ◽

2017 ◽

Vol 101 ◽

pp. 160-171 ◽

Cited By ~ 37

Author(s):

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Adsorption Behaviour

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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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Metaphysical First Principles of the Doctrine of Virtue

Kant: <I>The Metaphysics of Morals</I> ◽

10.1017/9781316091388.008 ◽

2018 ◽

pp. 149-182 ◽

Cited By ~ 1

Keyword(s):

First Principles

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Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

Molecular Physics ◽

10.1080/00268979809482281 ◽

1998 ◽

Vol 93 (6) ◽

pp. 947-954 ◽

Cited By ~ 12

Author(s):

C.J. ADAM ◽

S.J. CLARK ◽

M.R. WILSON ◽

G.J. ACKLAND ◽

J. CRAIN

Keyword(s):

First Principles ◽

Torsional Potentials

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A first-principles Hartree-Fock description of MnO at high pressures

Philosophical Magazine B ◽

10.1080/014186398259112 ◽

1998 ◽

Vol 77 (4) ◽

pp. 1063-1075

Author(s):

W. C. Mackrodt, E.-A. Williamson, D. W

Keyword(s):

First Principles ◽

High Pressures ◽

Hartree Fock

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