Adamsite and chloropicrin molecular adsorption studies on novel green phosphorene nanotube – First-principles investigation

Chemical Physics ◽

10.1016/j.chemphys.2020.110782 ◽

2020 ◽

Vol 535 ◽

pp. 110782 ◽

Author(s):

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Molecular Adsorption ◽

Adsorption Studies

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Molecular adsorption studies of benzidine on novel Kagome antimonene nanosheets - Insights based on first-principles DFT calculations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.113972 ◽

2020 ◽

Vol 318 ◽

pp. 113972 ◽

Author(s):

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

Dft Calculations ◽

First Principles ◽

Molecular Adsorption ◽

Adsorption Studies

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Molecular adsorption studies of formaldehyde and methanol on novel twisted bilayer beta phosphorene sheets – a first-principles investigation

Molecular Physics ◽

10.1080/00268976.2021.1966535 ◽

2021 ◽

pp. e1966535

Author(s):

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Molecular Adsorption ◽

Adsorption Studies

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Molecular adsorption studies of diethyl sulfide and ethyl methyl sulfide vapors on ζ-phosphorene nanoribbon – A first-principles insight

Applied Surface Science ◽

10.1016/j.apsusc.2020.147597 ◽

2020 ◽

Vol 534 ◽

pp. 147597 ◽

Author(s):

R. Bhuvaneswari ◽

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Molecular Adsorption ◽

Diethyl Sulfide ◽

Adsorption Studies ◽

Methyl Sulfide ◽

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First-principles calculations of molecular adsorption on the surface of two-dimensional BCOH

Chemical Physics ◽

10.1016/j.chemphys.2021.111442 ◽

2022 ◽

pp. 111442

Author(s):

Xing Hong Cai ◽

Qiang Yang ◽

Qun Hui ◽

Min Wang

Keyword(s):

First Principles ◽

Molecular Adsorption ◽

Two Dimensional ◽

First Principles Calculations

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Dimethyl and ethyl methyl ether adsorption studies on β-antimonene nanosheets – a first-principles study

Molecular Simulation ◽

10.1080/08927022.2020.1822527 ◽

2020 ◽

Vol 46 (17) ◽

pp. 1354-1361

Author(s):

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

Methyl Ether ◽

First Principles ◽

Adsorption Studies ◽

First Principles Study ◽

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Towards tuning of surface properties by atomic and molecular adsorption on boron-terminated cubic boron nitride (111) surface: A first-principles study

Diamond and Related Materials ◽

10.1016/j.diamond.2008.07.003 ◽

2008 ◽

Vol 17 (12) ◽

pp. 2048-2053 ◽

Author(s):

Man-Fai Ng ◽

Mui Kheng Teo ◽

Kok Hwa Lim ◽

Liping Zhou ◽

Michael B. Sullivan ◽

...

Keyword(s):

Boron Nitride ◽

Surface Properties ◽

First Principles ◽

Cubic Boron Nitride ◽

Molecular Adsorption ◽

First Principles Study

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Halomethane Adsorption Studies on Silicane Sheets: A First-Principles Perception

Journal of Inorganic and Organometallic Polymers and Materials ◽

10.1007/s10904-020-01488-8 ◽

2020 ◽

Vol 30 (8) ◽

pp. 3263-3275 ◽

Author(s):

R. Bhuvaneswari ◽

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Adsorption Studies

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Adsorption studies of nucleobases on ε-arsenene nanosheet based on first-principles research

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2020.107827 ◽

2021 ◽

Vol 103 ◽

pp. 107827

Author(s):

V. Nagarajan ◽

S. Sarvaka ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Adsorption Studies

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Chlorobenzene and 1, 4-dichlorobenzene adsorption studies on θ-Arsenene nanosheet – a first-principles analysis

Molecular Physics ◽

10.1080/00268976.2021.1936248 ◽

2021 ◽

pp. e1936248

Author(s):

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Adsorption Studies

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Surface adsorption studies of benzyl bromide and bromobenzyl cyanide vapours on black phosphorene nanosheets – a first-principles perception

Molecular Physics ◽

10.1080/00268976.2020.1737744 ◽

2020 ◽

Vol 118 (16) ◽

pp. e1737744 ◽

Author(s):

J. Princy Maria ◽

R. Bhuvaneswari ◽

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Surface Adsorption ◽

Benzyl Bromide ◽

Adsorption Studies ◽

Black Phosphorene

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