FT-IR, FT-Raman and NMR characterization of 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate and investigation of its reactive and optoelectronic properties by molecular dynamics simulations and DFT calculations
Menon, Vidya V., Fazal, Edakot, Mary, Y.Sheena, Panicker, C.Yohannan, Armaković, Stevan, Armaković, Sanja J., Nagarajan, Subban, Van Alsenoy, C.
Published in Journal of molecular structure (05.01.2017)
Published in Journal of molecular structure (05.01.2017)
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Journal Article
Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity
S.Al-Otaibi, Jamelah, Mary, Y.Sheena, Mary, Y.Shyma, Thomas, Renjith
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.01.2022)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.01.2022)
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Journal Article
Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters
Aneesh, Kumar R., Al-Otaibi, Jamelah S., Mary, Y.Sheena, Thomas, Renjith, Pillai, Renjith Raveendran
Published in Computational and theoretical chemistry (01.07.2024)
Published in Computational and theoretical chemistry (01.07.2024)
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Journal Article
Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations
Al-Otaibi, Jamelah S., Mary, Y.Sheena, Mary, Y.Shyma, Soman, Sreejit, Acharjee, Nivedita, B.Narayana
Published in Chemical physics letters (16.04.2022)
Published in Chemical physics letters (16.04.2022)
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Journal Article
SERS analysis, DFT, and solution effects regarding the structural and optical characteristics of folic acid biomolecule adsorbed on a Cu3 metal cluster
S.Al-Otaibi, Jamelah, Mary, Y.Sheena, Mary, Y.Shyma, Cristina Gamberini, Maria
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (15.05.2024)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (15.05.2024)
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Journal Article
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
S.Al-Otaibi, Jamelah, Mary, Y.Sheena, Mary, Y.Shyma, Mondal, Asmita, Acharjee, Nivedita, Balachandar, S.
Published in Journal of molecular liquids (01.12.2022)
Published in Journal of molecular liquids (01.12.2022)
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Journal Article
Revealing patterns in Be12O12-metal nanocages as a nitrosourea drug delivery system: DFT, SERS, solvent effects and the role of periods and groups
Al-Otaibi, Jamelah S., Alamro, Fowzia S., Almugrin, Aljawhara H., Mary, Y.Sheena, Mary, Y.Shyma, Rajendran Nair, Deepthi S.
Published in Computational and theoretical chemistry (01.06.2024)
Published in Computational and theoretical chemistry (01.06.2024)
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Journal Article
Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents
S.Al-Otaibi, Jamelah, Mary, Y.Sheena, Mary, Y.Shyma, Armaković, Sanja J., Armaković, Stevan, Van Alsenoy, Christian, Yathirajan, H.S.
Published in Journal of molecular liquids (01.12.2022)
Published in Journal of molecular liquids (01.12.2022)
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Journal Article
Single crystal XRD, DFT investigations and molecular docking study of 2- ((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino)naphthalene-1,4-dione as a potential anti- cancer lead molecule
P.R., Kavitha Rani, Mary, Y.Sheena, Fernandez, Annette, S, Anu Priya, Mary, Y.Shyma, Thomas, Renjith
Published in Computational biology and chemistry (01.02.2019)
Published in Computational biology and chemistry (01.02.2019)
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Journal Article
An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of Flupentixol dihydrochloride: DFT and MD simulations at different temperatures
S.Al-Otaibi, Jamelah, Mary, Y.Sheena, Mary, Y.Shyma, Acharjee, Nivedita, Rajendran Nair, Deepthi S., H.S.Yathirajan
Published in Journal of molecular liquids (15.12.2023)
Published in Journal of molecular liquids (15.12.2023)
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Journal Article
Spectroscopic characterization of hydroxyquinoline derivatives with bromine and iodine atoms and theoretical investigation by DFT calculations, MD simulations and molecular docking studies
Sureshkumar, B., Mary, Y.Sheena, Resmi, K.S., Suma, S., Armaković, Stevan, Armaković, Sanja J., Van Alsenoy, C., Narayana, B., Sobhana, D.
Published in Journal of molecular structure (05.09.2018)
Published in Journal of molecular structure (05.09.2018)
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Journal Article
DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects
Al-Otaibi, Jamelah S, Y.Sheena Mary, Y.Shyma Mary
Published in Journal Of Molecular Modeling (27.01.2022)
Published in Journal Of Molecular Modeling (27.01.2022)
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