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Structural characterization of interaction between SWCNTs and 6-phenyl-2-thiouracil by molecular spectroscopic methods

Chemical physics letters, 2019-11, Vol.734, p.136734, Article 136734

2019

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DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes

Main group metal chemistry, 2019-10, Vol.42 (1), p.143-149

2019

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Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations

Chemical papers, 2022-03, Vol.76 (3), p.1471-1478

2022

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MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine

Adsorption science & technology, 2018-02, Vol.36 (1-2), p.788-796

2018

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A density functional theory investigation on amantadine drug interaction with pristine and B, Al, Si, Ga, Ge doped C60 fullerenes

Chemical physics letters, 2017-06, Vol.678, p.85-90

2017

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Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes

Main group metal chemistry, 2019-08, Vol.42 (1), p.135-142

2019

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Adsorption of ibuprofen on silicon decorated fullerenes and single walled carbon nanotubes: A comparative DFT study

Journal of molecular structure, 2019-05, Vol.1184, p.110-113

2019

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Interaction between doped C60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation

Main group metal chemistry, 2018-08, Vol.41 (3), p.63-66

2018

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Density functional theory study on the adsorption of valproic acid to doped fullerenes

Main group metal chemistry, 2018-08, Vol.41 (3), p.67-71

2018

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Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

Adsorption science & technology, 2018-02, Vol.36 (1-2), p.797-804

2018

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Interaction mechanisms and structural properties of B-, Si-doped C60 fullerenes with 1-formylpiperazine

Main group metal chemistry, 2016-12, Vol.39 (5), p.145-150

2016

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An insight into the interaction of silicon decorated fullerene and single walled carbon nanotube towards umifenovir: DFT, QTAIM and molecular docking studies

Diamond and related materials, 2023-12, Vol.140, p.110403, Article 110403

2023

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Sensor application of doped C60 fullerenes in detection of 1-(3-trifluoromethylphenyl)piperazine as an alternative to ecstasy

Main group metal chemistry, 2019-05, Vol.42 (1), p.23-27

2019

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Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters

Mühendislik bilimleri dergisi, 2016-01, Vol.22 (7), p.609-612

2016

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Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene

Computational and theoretical chemistry, 2021-08, Vol.1202, p.113336, Article 113336

2021

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Paracetamol adsorption on C60 fullerene and its derivatives: In silico insights

Journal of the Indian Chemical Society, 2022-11, Vol.99 (11), p.100769, Article 100769

2022

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Theoretical insights of the drug-drug interaction between favipiravir and ibuprofen: a DFT, QTAIM and drug-likeness investigation

Journal of biomolecular structure & dynamics, 2023-07, Vol.41 (10), p.4313-4320

2023

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Single and double silicon decoration of fullerene C60 and single walled carbon nanotubes for adsorption and detection of TNT

Journal of molecular structure, 2019-12, Vol.1198, p.126881, Article 126881

2019

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NMR determination of solvent dependent behavior and XRD structural properties of 4-carboxy phenylboronic acid: A DFT supported study

Chemical physics letters, 2018-04, Vol.698, p.114-119

2018

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A convenient one-pot synthesis, theoretical studies, and NMR-based conformational analysis of nitroarylidene dimalonates

Journal of molecular structure, 2022-12, Vol.1269, p.133848, Article 133848

2022

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Hydrogen storage and electronic properties of C20, C15M5 and H2@C15M5 (M = Al, Si, Ga, Ge) nanoclusters

Journal of molecular structure, 2022-01, Vol.1247, p.131272, Article 131272

2022

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Conformational and electronic properties of N-methacryloyl-(L)-glutamic acid

Physics and chemistry of liquids, 2017-07, Vol.55 (4), p.532-540

2017

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Investigation of detection and adsorption properties of β-propiolactone with silicon and aluminum doped fullerene C60 using density functional theory

Journal of molecular structure, 2020-10, Vol.1217, p.128346, Article 128346

2020

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B, Al and Si doping of fullerene-C60 and the limits of selective drug delivery assessments of ifosfamide: A DFT approach

Journal of the Indian Chemical Society, 2024-03, Vol.101 (3), p.101128, Article 101128

2024

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Structure analysis and spectroscopic characterization of 2-Fluoro-3-Methylpyridine-5-Boronic Acid with experimental (FT-IR, Raman, NMR and XRD) techniques and quantum chemical calculations

Journal of molecular structure, 2016-03, Vol.1108, p.103-111

2016

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Structural characterization of interaction between SWCNTs and 6-phenyl-2-thiouracil by molecular spectroscopic methods

DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes

Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations

MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine

A density functional theory investigation on amantadine drug interaction with pristine and B, Al, Si, Ga, Ge doped C60 fullerenes

Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes

Adsorption of ibuprofen on silicon decorated fullerenes and single walled carbon nanotubes: A comparative DFT study

Interaction between doped C60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation

Density functional theory study on the adsorption of valproic acid to doped fullerenes

Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

Interaction mechanisms and structural properties of B-, Si-doped C60 fullerenes with 1-formylpiperazine

An insight into the interaction of silicon decorated fullerene and single walled carbon nanotube towards umifenovir: DFT, QTAIM and molecular docking studies

Sensor application of doped C60 fullerenes in detection of 1-(3-trifluoromethylphenyl)piperazine as an alternative to ecstasy

Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters

Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene

Paracetamol adsorption on C60 fullerene and its derivatives: In silico insights

Theoretical insights of the drug-drug interaction between favipiravir and ibuprofen: a DFT, QTAIM and drug-likeness investigation

Single and double silicon decoration of fullerene C60 and single walled carbon nanotubes for adsorption and detection of TNT

NMR determination of solvent dependent behavior and XRD structural properties of 4-carboxy phenylboronic acid: A DFT supported study

A convenient one-pot synthesis, theoretical studies, and NMR-based conformational analysis of nitroarylidene dimalonates

Hydrogen storage and electronic properties of C20, C15M5 and H2@C15M5 (M = Al, Si, Ga, Ge) nanoclusters

Conformational and electronic properties of N-methacryloyl-(L)-glutamic acid

Investigation of detection and adsorption properties of β-propiolactone with silicon and aluminum doped fullerene C60 using density functional theory

B, Al and Si doping of fullerene-C60 and the limits of selective drug delivery assessments of ifosfamide: A DFT approach

Structure analysis and spectroscopic characterization of 2-Fluoro-3-Methylpyridine-5-Boronic Acid with experimental (FT-IR, Raman, NMR and XRD) techniques and quantum chemical calculations

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