The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity

S Kaya, A Thakur, A Kumar - Journal of Molecular Graphics and Modelling, 2023 - Elsevier
Toxicity has been a significant concern for many materials used in the production of solar
cells and generally conflicts with its efficacy. Therefore, it is crucial to develop alternative …

Principles and theories of green chemistry for corrosion science and engineering: design and application

C Verma, DS Chauhan, R Aslam, P Banerjee… - Green …, 2024 - pubs.rsc.org
Given the high toxicity of inorganic inhibitors, organic substances, primarily heterocycles,
have been proven to be one of the most efficient, cost-effective, and practical alternatives …

Effective corrosion inhibition of mild steel using novel 1, 3, 4-oxadiazole-pyridine hybrids: Synthesis, electrochemical, morphological, and computational insights

D Sharma, A Thakur, MK Sharma, R Sharma… - Environmental …, 2023 - Elsevier
An easy synthesis of two 1, 3, 4-oxadiazole derivatives, namely, 2-phenyl-5-(pyridin-3-yl)-1,
3, 4-oxadiazole (POX) and 2-(4-methoxyphenyl)-5-(pyridin-3-yl)-1, 3, 4-oxadiazole (4 …

Electrochemical explorations, SEM/EDX analysis, and quantum mechanics/molecular simulations studies of sustainable corrosion inhibitors on the Cu-Zn alloy in 3 …

A Chraka, NB Seddik, I Raissouni, J Kassout… - Journal of Molecular …, 2023 - Elsevier
Essential oils (EOs) have recently gained attention as sustainable corrosion inhibitors due to
their biodegradability, environmental friendliness, low cost, and easy availability. This paper …

[HTML][HTML] Electrochemical and computational investigations of the Thysanolaena latifolia leaves extract: an eco-benign solution for the corrosion mitigation of mild steel

A Thakur, A Kumar, S Kaya, F Benhiba, S Sharma… - Results in …, 2023 - Elsevier
The development of eco-benign corrosion inhibitors is gaining increased attention due to the
non-biodegradability and toxic effects of conventional inhibitors. In this study, the anti …

A convenient synthesis, electrochemical profiling, and morphological studies of a pyridine-based 1, 3, 4-oxadiazole hybrid: A promising study for corrosion mitigation …

D Sharma, A Thakur, MK Sharma, A Kumar… - Inorganic Chemistry …, 2023 - Elsevier
Abstract The inhibitory efficiency of 2-(4-nitrophenyl)-5-(pyridin-3-yl)-1, 3, 4-oxadiazole
(NPPO) against mild steel corrosion in 1 M HCl was examined through weight loss …

Evaluating the adsorption and corrosion inhibition capabilities of Pyridinium-P-Toluene Sulphonate on MS in 1 M HCl medium: An experimental and theoretical study

H Assad, S Kumar, SK Saha, N Kang, I Fatma… - Inorganic Chemistry …, 2023 - Elsevier
Mild steel (MS) is a reasonably priced construction alloy that can be utilized for a broad array
of tasks in a variety of settings, Viz. mild acidic conditions with minor precautions. The …

Mannich bases: Chemical structure, chemistry, coordination bonding and application in aqueous phase corrosion protection

R Ganjoo, C Verma, A Thakur, A AlFantazi… - Journal of Industrial and …, 2024 - Elsevier
Corrosion remains a significant concern due to its detrimental impact on structures and
equipment's integrity, safety, and performance. The economic and environmental corrosion …

[HTML][HTML] Eco-friendly corrosion inhibition of copper in NaCl media using Perseana americana extract: Insights from quantum and electrochemical studies

F Gapsari, S Hadisaputra, AM Sulaiman… - Results in Surfaces and …, 2024 - Elsevier
Corrosion of copper in saline environments, particularly in 3.5% sodium chloride (NaCl)
solutions, poses significant challenges across various industries, leading to substantial …

Unraveling the corrosion inhibition behavior of prinivil drug on mild steel in 1M HCl corrosive solution: insights from density functional theory, molecular dynamics, and …

A Thakur, A Kumar, O Dagdag, H Kim, A Berisha… - Frontiers in …, 2024 - frontiersin.org
The deterioration of mild steel in an acidic environment poses a significant challenge in
various industries. The emergence of effective corrosion inhibitors has drawn attention to …