In situ synthesis and surface functionalization of gold nanoparticles with curcumin and their antioxidant properties: an experimental and density functional theory …

DK Singh, R Jagannathan, P Khandelwal… - Nanoscale, 2013 - pubs.rsc.org
Curcumin ((1E, 6E)-1, 7-bis (4-hydroxy-3-methoxyphenyl)-1, 6-heptadiene-3, 5-dione) is an
active component of turmeric; it is responsible for its characteristic yellow color and …

Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x= 4, 5, y= 2/1 and M= Au/Ni/Cu) using DFT/SERS analysis

JS Al-Otaibi, YS Mary, YS Mary, R Thomas - Computational and Theoretical …, 2022 - Elsevier
Interaction between biologically active compounds and metal clusters are of immense
theoretical and experimental interest due to its wide range of applications including drug …

Silver/nitrogen-doped graphene interaction and its effect on electrocatalytic oxygen reduction

R Zhou, SZ Qiao - Chemistry of Materials, 2014 - ACS Publications
Three types of silver/reduced graphene oxide (Ag/rGO) nanocomposites (one doped with
nitrogen and another two without) are synthesized to investigate their atomic structures and …

Highly selective polypyrrole MIP-based gravimetric and electrochemical sensors for picomolar detection of glyphosate

Z Mazouz, S Rahali, N Fourati, C Zerrouki, N Aloui… - Sensors, 2017 - mdpi.com
There is a global debate and concern about the use of glyphosate (Gly) as an herbicide.
New toxicological studies will determine its use in the future under new strict conditions or its …

Impact of alkyl chain length and water on the structure and properties of 1-alkyl-3-methylimidazolium chloride ionic liquids

P Sanchora, DK Pandey, HL Kagdada… - Physical Chemistry …, 2020 - pubs.rsc.org
The influence of the length of the alkyl chain and water molecules on the hydrogen-bond
interaction of the chloride anion and imidazolium-based cation of the ionic liquid (IL) Cnmim …

Molecular structure and interactions in the ionic liquid 1-ethyl-3-methylimidazolium trifluoromethanesulfonate

DK Singh, B Rathke, J Kiefer… - The Journal of Physical …, 2016 - ACS Publications
Quantum chemical theory (DFT and MP2) and vibrational spectroscopy (ATR-IR and
Raman) were employed to investigate the electronic structure and molecular interactions in …

Ordered mesoporous silica matrices supported ionic liquids for efficient CO2 separation from CO2/CH4 gas mixture: experimental and theoretical investigation

DK Pandey, D Jadav, T Patil, S Dharaskar… - Journal of Molecular …, 2022 - Elsevier
Global concern over CO 2 reduction to avoid global warming has escalated due to alarming
CO 2 concentrations in the atmosphere. In this connection, supported-ionic liquids (SILs) …

Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions

JS Al-Otaibi, YS Mary, YS Mary, R Thomas - Journal of molecular modeling, 2023 - Springer
Context Theoretical investigation of indole (IND) and its binary combination with
dichloromethane (DC) in various solvents were computed to track the impact of molecular …

[HTML][HTML] Mesoporous silica supported ionic liquid materials with high efficacy for CO2 adsorption studies

D Jadav, M Pandey, AK Bhojani, TWM Amen… - Journal of Ionic …, 2024 - Elsevier
CO 2 capture from industrial processes and power plants, contribute to curbing global
warming and advancing sustainability efforts. This study involves the design and synthesis …

Study of the nucleation and growth of antibiotic labeled Au NPs and blue luminescent Au 8 quantum clusters for Hg 2+ ion sensing, cellular imaging and antibacterial …

P Khandelwal, DK Singh, S Sadhu, P Poddar - Nanoscale, 2015 - pubs.rsc.org
Herein, we report a detailed experimental study supported by DFT calculations to
understand the mechanism behind the synthesis of cefradine (CFD–an antibiotic) labeled …