Investigational, computational explorations on betanin, lycopene, cyanidin, and peonidin organic photo sensitizers for green energy harvesting

A Steephen, K Saini, A Suvitha, P Vivek… - Sustainable Energy …, 2023 - Elsevier
In keeping green energy harvesting as a prime priority and lowering the cost per watt, three
potential red-colored organic photosensitizers were separated and employed for proficient …

Crystallographic (X-rays), Spectroscopic (FT-IR, FT-Raman, NMR), electronic (NBO, FMOs) and NLO analyses for Zidovudine (ZDV); correlated experimental and …

MAM El-Mansy, D Thanmayalaxmi, A Suvitha… - Optical and Quantum …, 2023 - Springer
For ZDV crystal, a comparative theoretical & experimental XRD, FT (IR&Raman),(1H&13C)
NMR analyses are briefly discussed. All computations performed by famed B3LYP@ 6 …

Computational, Investigational Explorations on Structural, Electro-Optic Behavior of Pelargonidin Organic Colorant for TiO2 Based DSSCs

SK Palanisamy, AK Udayakumar, AM Abed… - Symmetry, 2022 - mdpi.com
In an expedition for green-energy generation and to lower the cost per watt of solar energy,
environmentally friendly biotic colorants were separated from Tectona grandis seeds. The …

On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study

M Yahya, G Kurtay, AR Suvitha - Journal of Physical Organic …, 2022 - Wiley Online Library
In this study, a detailed density functional theory (DFT) and time‐dependent (TD)‐DFT
investigation of (E)‐2‐((5‐(2‐aryl) thiophen‐2‐yl) methylene) malononitrile backbone …

Theoretical study on the adsorption of sulforaphane on B 12 N 12-related nanocages based on density functional theory

SQ Wu, L Li, QQ Liang, HX Gao, TY Tang… - New Journal of …, 2023 - pubs.rsc.org
The treatment of cancer has always been a challenging problem in the medical community.
In this paper, based on density functional theory (DFT), B12N12 nanocage was studied as …

Computational, experimental investigations on organic Solanum nigrum fruit extract sensitized titanium dioxide for enhanced photovoltaic performance

A Steephen, K Saini, T Arumanayagam, P Vivek… - Sustainable Energy …, 2024 - Elsevier
Natural dye decorated titanium dioxide nanoparticles were synthesized in a single step by
modifying the conventional sol–gel method. The colored titanium dioxide (TiO 2) was the …

Silica-supported Bi2O3Cr2O3 nanocomposite: Efficient catalyst for Pyrano [3, 2-c] chromenes synthesis and DFT studies

MG Thabet, M Aslam, P Singh, GM Bondle - Journal of Molecular Structure, 2025 - Elsevier
Synthesis of a new nanocomposite catalyst, consisting of Bi and Cr loaded on silica (Bi 2 O
3single bond Cr 2 O 3@ SiO 2), is achieved using the incipient wetness impregnation …

Impact of functional group positioning in the anion of ionic liquids on aqueous solubility: a study through DFT calculations

M Aslam, MB Singh, P Singh, G Pandey, A Kumar… - Ionics, 2024 - Springer
Noscapine is one of the leading antitussive drugs available but it also faces the huge task of
solubility. Ionic liquids are found to have high water solubility and stability. The authors have …

Cdq2 nanorods capped with CTAB and SLS: amalgamation, investigations for optoelectronic applications

V Malarvizhi, A Steephen - Journal of Optics, 2023 - Springer
Abstract The bis-(8-hydroxyquinoline) cadmium (Cdq2) complex nanorods were synthesized
through surfactant-assisted facile solvothermal process. The formation of Cdq2 nanorods …

Synthesis and Density Functional Theory Study on the Functionalization of Carbon Nanotube Conjugates with Amino Compounds and Their Application in Dyeing …

QZ Khalaf, MK Mohsen, KJJ Al‐Salihi… - …, 2024 - Wiley Online Library
This study investigates the functionalization of graphene nanotube (GNTs) conjugates with
an amino compound called 1‐amino‐2‐hydroxy‐4‐naphthalene sulfonic acid (AHNSA …