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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 5
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Research Articles

Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene—a DFT study

Y. Sheena Marya Department of Physics, Fatima Mata National College (Autonomous), Kollam, Kerala, IndiaCorrespondence[email protected]
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,
Y. Shyma Marya Department of Physics, Fatima Mata National College (Autonomous), Kollam, Kerala, IndiaView further author information
,
Stevan Armakovićb Department of Physics, Faculty of Sciences, University of Novi Sad, Novi Sad, SerbiaView further author information
,
Sanja J. Armakovićc Department of Chemistry, Biochemistry and Environmental Protection, Faculty of Sciences, University of Novi Sad, Novi Sad, SerbiaView further author information
&
B. Narayanad Department of Studies in Chemistry, Mangalore University, Mangalagangothri, Karnataka, IndiaView further author information
Pages 2316-2326 | Received 30 Jul 2020, Accepted 12 Oct 2020, Published online: 27 Oct 2020

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Ahmad AB Yosef Kinani, Evan Abdulkareem Mahmood, Seyed Mohammad Shoaei, Mohammad Reza Poor Heravi, Sepideh Habibzadeh, Abdol Ghaffar Ebadi, Issa Amini & Esmail Vessally. (2023) The chemical reaction of thioindole and [20] fullerene and the use of DFT to estimate some quantum chemical descriptors. Journal of Sulfur Chemistry 44:1, pages 52-63.
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Can Alaşalvar, Nuri Öztürk, Halil Gökce, Aytaç Güder, Emre Menteşe & Hakan Bektaş. (2022) Synthesis, structural, spectral, antioxidant, bioactivity and molecular docking investigations of a novel triazole derivative. Journal of Biomolecular Structure and Dynamics 40:14, pages 6642-6655.
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Articles from other publishers (5)

Zakir Ullah, Hyun Jee Kim, Y. Sheena Mary, Xuan Zhan & Hyung Wook Kwon. (2022) Adsorption of Pyrimidin-2-amine (PA) on Graphene Quantum Dots (GQDs): Non-covalent Interaction Study. Journal of Molecular Liquids 368, pages 120654.
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Zakir Ullah, Hyun Jee Kim, Y. Sheena Mary & Hyung Wook Kwon. (2022) Insights into caffeine adsorption on the surface of corannulene: A sensor study. Journal of Molecular Liquids 368, pages 120592.
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Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, Asmita Mondal, Nivedita Acharjee & S. Balachandar. (2022) Investigation of the adsorption of a DNA based purine derivative on N/B-doped coronene and coronene by means of DFT and NCI interaction analysis. Journal of Molecular Liquids 367, pages 120373.
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Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Asmita Mondal, Nivedita Acharjee & David G. Churchill. (2022) Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects. Computational and Theoretical Chemistry 1215, pages 113811.
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Jamelah S. Al-Otaibi, Y. Sheena Mary & Y. Shyma Mary. (2022) DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects. Journal of Molecular Modeling 28:4.
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