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Ammonia capture by MN4 (M = Fe and Ni) clusters embedded in graphene

Journal of coordination chemistry, 2018-11, Vol.71 (21), p.3476-3486

2018

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Ammonia capture by MN 4 (M = Fe and Ni) clusters embedded in graphene

Journal of coordination chemistry, 2018-11, Vol.71 (21), p.3476-3486

2018

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Insight into electronic and structural properties of nLi@ B 20 ( n = 1 - 9 ) nanotubules: a computational study

Journal of chemical sciences (Bangalore, India), 2018-09, Vol.130 (9), p.1-12

2018

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Insight into electronic and structural properties of nLi@ $$\text {B}_{20}$$ B 20 ( $$\hbox {n}=1{-}9$$ n = 1 - 9 ) nanotubules: a computational study

Journal of chemical sciences (Bangalore, India), 2018-09, Vol.130 (9), Article 130

2018

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Interaction of α-Cyano-4-hydroxycinnamic Acid Drug with Inorganic BN Nanocluster: A Density Functional Study

Journal of inorganic and organometallic polymers and materials, 2018-07, Vol.28 (4), p.1422-1431

2018

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A Computational Study on the Purinethol Drug Adsorption on the AlN Nanocone and Nanocluster

Journal of cluster science, 2018-07, Vol.29 (4), p.767-775

2018

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A computational study on tuning the field emission and electronic properties of BN nanocones by impurity atom doping

Physica. E, Low-dimensional systems & nanostructures, 2018-06, Vol.100, p.63-68

2018

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DFT study on the adsorption behavior and electronic response of AlN nanotube and nanocage toward toxic halothane gas

Physica. E, Low-dimensional systems & nanostructures, 2018-04, Vol.98, p.53-59

2018

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Chloropicrin sensor based on the pristine BN nanocones: DFT studies

Structural chemistry, 2018-04, Vol.29 (2), p.585-592

2018

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On lithium doping in two stable nano-flakes of the B 24 : The double-ring versus the quasiplanar configuration

Journal of molecular graphics & modelling, 2018-01, Vol.79, p.213

2018

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On lithium doping in two stable nano-flakes of the B24: The double-ring versus the quasiplanar configuration

Journal of molecular graphics & modelling, 2018-01, Vol.79, p.213-222

2018

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The ClCN adsorption on the pristine and Al-doped boron nitride nanosheet, nanocage, and nanocone: Density functional studies

Thin solid films, 2018-01, Vol.645, p.363-369

2018

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The influence of the double-ring nanotubules diameter of B n (n = 14, 20, 24 and 32) on the electronic and structural properties due to lithium atom doping: quantum chemistry approach

Theoretical chemistry accounts, 2018-01, Vol.137 (1), p.1-11

2018

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Insight into electronic and structural properties of nLi@B20 (n=1-9) nanotubules: a computational study

Journal of chemical sciences (Bangalore, India), 2018, Vol.130 (9)

2018

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The influence of the double-ring nanotubules diameter of Bn (n = 14, 20, 24 and 32) on the electronic and structural properties due to lithium atom doping: quantum chemistry approach

Theoretical chemistry accounts, 2018, Vol.137 (1), Article 11

2018

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A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries

Journal of molecular modeling, 2017-12, Vol.23 (12), p.354-7, Article 354

2017

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Experimental and theoretical studies of diethyl 2-(ter-butylimino)-2,5-dihydro-5-oxo-1-phenyl-1H-pyrrole-3,4-dicarboxylate using DFT calculations

Journal of structural chemistry, 2017-12, Vol.58 (7), p.1341-1349

2017

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Noncovalent interactions in 1:1 complexes of nitrogen trifluoride and nitroxyl

Journal of theoretical & computational chemistry, 2017-11, Vol.16 (7), p.1750060

2017

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A theoretical study on the C 30 X 15 Y 15 (X = B, and Al; Y = N, and P) heterofullerenes

Computational and theoretical chemistry, 2017-09, Vol.1115, p.114-118

2017

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A theoretical study on the C30X15Y15 (X=B, and Al; Y=N, and P) heterofullerenes

Computational and theoretical chemistry, 2017-09, Vol.1115, p.114-118

2017

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Boosting the adsorption performance of BN nanosheet as an anode of Na-ion batteries: DFT studies

Physics letters. A, 2017-06, Vol.381 (24), p.2010-2015

2017

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Na-ion batteries based on the inorganic BN nanocluster anodes: DFT studies

Journal of molecular graphics & modelling, 2017-06, Vol.74, p.1-7

2017

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Cyclosarin nerve agent interaction with the pristine, Stone Wales defected, and Si-doped BN nanosheets: Theoretical study

Physica. E, Low-dimensional systems & nanostructures, 2017-06, Vol.90, p.143-148

2017

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A DFT study on the central-ring doped HBC nanographenes

Journal of molecular graphics & modelling, 2017-05, Vol.73, p.101-107

2017

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NO2 sensing properties of a borazine doped nanographene: A DFT study

Computational and theoretical chemistry, 2017-04, Vol.1106, p.36-42

2017

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Ammonia capture by MN4 (M = Fe and Ni) clusters embedded in graphene

Ammonia capture by MN 4 (M = Fe and Ni) clusters embedded in graphene

Insight into electronic and structural properties of nLi@ B 20 ( n = 1 - 9 ) nanotubules: a computational study

Insight into electronic and structural properties of nLi@ $$\text {B}_{20}$$ B 20 ( $$\hbox {n}=1{-}9$$ n = 1 - 9 ) nanotubules: a computational study

Interaction of α-Cyano-4-hydroxycinnamic Acid Drug with Inorganic BN Nanocluster: A Density Functional Study

A Computational Study on the Purinethol Drug Adsorption on the AlN Nanocone and Nanocluster

A computational study on tuning the field emission and electronic properties of BN nanocones by impurity atom doping

DFT study on the adsorption behavior and electronic response of AlN nanotube and nanocage toward toxic halothane gas

Chloropicrin sensor based on the pristine BN nanocones: DFT studies

On lithium doping in two stable nano-flakes of the B 24 : The double-ring versus the quasiplanar configuration

On lithium doping in two stable nano-flakes of the B24: The double-ring versus the quasiplanar configuration

The ClCN adsorption on the pristine and Al-doped boron nitride nanosheet, nanocage, and nanocone: Density functional studies

The influence of the double-ring nanotubules diameter of B n (n = 14, 20, 24 and 32) on the electronic and structural properties due to lithium atom doping: quantum chemistry approach

Insight into electronic and structural properties of nLi@B20 (n=1-9) nanotubules: a computational study

The influence of the double-ring nanotubules diameter of Bn (n = 14, 20, 24 and 32) on the electronic and structural properties due to lithium atom doping: quantum chemistry approach

A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries

Experimental and theoretical studies of diethyl 2-(ter-butylimino)-2,5-dihydro-5-oxo-1-phenyl-1H-pyrrole-3,4-dicarboxylate using DFT calculations

Noncovalent interactions in 1:1 complexes of nitrogen trifluoride and nitroxyl

A theoretical study on the C 30 X 15 Y 15 (X = B, and Al; Y = N, and P) heterofullerenes

A theoretical study on the C30X15Y15 (X=B, and Al; Y=N, and P) heterofullerenes

Boosting the adsorption performance of BN nanosheet as an anode of Na-ion batteries: DFT studies

Na-ion batteries based on the inorganic BN nanocluster anodes: DFT studies

Cyclosarin nerve agent interaction with the pristine, Stone Wales defected, and Si-doped BN nanosheets: Theoretical study

A DFT study on the central-ring doped HBC nanographenes

NO2 sensing properties of a borazine doped nanographene: A DFT study

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