Search Results - "Suvitha, A."

Growth, optical, electrical properties and DFT studies on piperidinium 4-nitrophenolate NLO single crystal in acetone by Durgadevi, R., Suvitha, A., Arumanayagam, T.

“…[Display omitted] •Piperidinium 4-nitrophenolate single crystal was grown by slow evaporation in acetone.•The grown crystal was investigated by single crystal…”
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Experimental, computational analysis of Butein and Lanceoletin for natural dye-sensitized solar cells and stabilizing efficiency by IoT by Bradha, M., Balakrishnan, Nagaraj, Suvitha, A., Arumanayagam, T., Rekha, M., Vivek, P., Ajay, P., Sangeetha, V., Steephen, Ananth

“…The thoughtful implementation of Internet of Things (IoT) expertise to sustainable progress in environment friendly renewable energy sector is significant for…”
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Structural, photophysical and optoelectronic activity of triphenylamine-based push–pull chromophores: a theoretical study by Yahya, Mohamed, Suvitha, A., Bouziani, Asmae

“…Triphenylamine was used as a donor and electron-withdrawing groups in different positions as terminal acceptor groups in order to design a series of push–pull…”
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Experimental and DFT perspectives: exploring spectral, linear and nonlinear optical properties of p-nitrophenol complex crystal for NLO applications by Sivaranjani, R., Suvitha, A., Alharbi, Nouf, Arumanayagam, T.

“…P-nitrophenol is an attractive NLO material due to its protonating characteristics, large hyperpolarizability and high electronic susceptibility. Complex…”
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Novel La1−xCaxTi1−yTayO3-δ perovskites with enhanced conductivity for solid oxide fuel cell electrodes by Madhavan, Bradha, Suvitha, A., Steephen, Ananth, Pillai. M, Branesh

“…The novel La1−xCaxTi1−yTayO3-δ nano perovskites with high oxygen vacancies have been prepared for solid oxide fuel cells (SOFCs) by facile hydrothermal method…”
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Toxicity, Pharmacokinetic Profile, and Compound-Protein Interaction Study of Polygonum minus Huds Extract by Qader, Suhailah Wasman, Ozdemir, Mehmet, Benjamin, Innocent, Chima, Chioma M., Suvitha, A., Rani, Jaquline Chinna, Gber, Terkumbur E., Kothandan, Gugan

“…Several phytochemicals with potential for bioactivity can be found in Polygonum minus (PM). The goal of this investigation was to establish the minimally toxic…”
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Computational, experimental investigations on effect of phosphoric acid to enhance the linear and nonlinear optical properties of hexamine p-nitrophenol crystal by Durgadevi, R., Suvitha, A., Steephen, Ananth, Arumanayagam, T.

“…Phosphoric acid influenced the crystal structure of hexamine p-nitrophenol and their physico-chemical properties. Supermolecular assembly of hexamine,…”
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Vibrational frequency analysis, FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on pycolinaldehyde oxime by Suvitha, A., Periandy, S., Boomadevi, S., Govindarajan, M.

“…[Display omitted] •Spectroscopic properties of pycolinaldehyde oxime were examined by FT-IR, FT-Raman and NMR techniques, HF and DFT methods.•NLO and NBO…”
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Effect of water molecule in the structure, stability, and electronic properties of sulfur trioxide clusters: a computational analysis by Suvitha, A., Venkataramanan, N. S., Sahara, R.

“…The structure and stability of SO 3 and hydrated SO 3 clusters are examined using density functional theory calculations. The nature of interactions is…”
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FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene by Govindarajan, M., Karabacak, M., Suvitha, A., Periandy, S.

“…[Display omitted] ► Molecular structure of 4-chloro-3-nitrotoluene molecule was studied using HF and DFT/B3LYP. ► All results were compared with experimental…”
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Temperature-dependent energy storage performance of La2O3-doped(1−x) Bi0.5(Na0.84K0.16)0.5TiO3–xSrTiO3 multifunctional ceramics for piezoelectric sensor applications by Antony Lilly Grace, M., Suvitha, A., Trilaksana, Herri, Athikesavan, Venkatraj, Prathap, Koyada, Judith Jayarani, A.

“…In this work, La 2 O 3 -doped (1 −  x ) Bi 0 . 5 (Na 0 . 84 K 0 . 16 ) 0 . 5 TiO 3 – x SrTiO 3 ceramics where x varies from 0.000 to 0.030 mol%, synthesized by…”
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Crystallographic (X-rays), Spectroscopic (FT-IR, FT-Raman, NMR), electronic (NBO, FMOs) and NLO analyses for Zidovudine (ZDV); correlated experimental and theoretical studies by El-Mansy, M. A. M., Thanmayalaxmi, D., Suvitha, A., Trilaksana, Herri

“…For ZDV crystal, a comparative theoretical & experimental XRD, FT(IR&Raman), ( 1 H& 13 C) NMR analyses are briefly discussed. All computations performed by…”
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Exploring linear and nonlinear optical behaviour of morpholine p-nitrophenol crystal: Computational and experimental analysis by Sivaranjani, R., Suvitha, A., Garg, Medhansh, Arumanayagam, T.

“…Optically good quality morpholine p-nitrophenol (MPN) crystal was effectively grown from a slow evaporation technique. Unit cell parameters of MPN were…”
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A computational study on the complexation of bisbenzimidazolyl derivatives with cucurbituril and cyclohexylcucurbituril by Venkataramanan, N. S., Suvitha, A., Sahara, R., Kawazoe, Y.

“…The binding properties of 1,ω-bisbenzimidazolyl derivatives with cucurbit[6]uril (Q[6]) and cyclohexanocucurbit[6]uril (Cy6Q[6]) host, for 1:1 stoichiometry,…”
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NBO, HOMO–LUMO, UV, NLO, NMR and vibrational analysis of veratrole using FT-IR, FT-Raman, FT-NMR spectra and HF–DFT computational methods by Suvitha, A., Periandy, S., Gayathri, P.

“…[Display omitted] •Veratrole were examined by FT-IR, FT-Raman and FT-NMR techniques, HF and DFT methods.•NLO, NBO and NMR chemical shift analysis of the…”
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Growth, spectral, anisotropic, second and third order nonlinear optical studies on potential nonlinear optical crystal anilinium perchlorate (AP) for NLO device fabrications by Vivek, P., Suvitha, A., Murugakoothan, P.

“…[Display omitted] •Semi organic AP crystal grown by slow evaporation method.•The AP crystal has a good anisotropic behavior.•The AP crystal exhibits phase…”
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A theoretical exploration of the intermolecular interactions between resveratrol and water: a DFT and AIM analysis by Suvitha, A., Venkataramanan, N. S., Sahara, R., Kawazoe, Y.

“…The polyphenolic compound resveratrol, classified under stilbenes, offers a broad range of health advantages, including neuroprotection and playing a role in…”
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Enhanced antifungal properties of the Ag-decorated GO and rGO nanocomposites for medical applications by Selvi, M Sheeba Gnana, Jauhar, RO MU, Sivaraj, D, Suvitha, A, Malarvizhi, V, Vijayaraghavan, G V

“…Microbial infection is a bane to living organisms, especially humans. It is difficult to treat these infections with commercial drugs. In this context,…”
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Insights of structure-based pharmacophore studies and inhibitor design against Gal3 receptor through molecular dynamics simulations by Seshan, Gunalan, Kanagasabai, Somarathinam, Ananthasri, Sailapathi, Kannappan, Balaji, Suvitha, A., Jaimohan, S. M., Kanagaraj, Sekar, Kothandan, Gugan

“…Our present work studies the structure-based pharmacophore modeling and designing inhibitor against Gal3 receptor through molecular dynamics (MD) simulations…”
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Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC) by El-Mansy, M. A. M., Suvitha, A., Narayana, B.

“…Both theoretical and experimental studies are briefly discussed to shed lights on crystal shape, FT-IR, electronic, and non-linear opto-response (NLO)…”
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