A5012595422- Crystallography and molecular interactions
- Advanced Chemical Physics Studies
- Supramolecular Chemistry and Complexes
- Hydrogen Storage and Materials
- Molecular Sensors and Ion Detection
- Crystallization and Solubility Studies
- Metal complexes synthesis and properties
- Graphene research and applications
- X-ray Diffraction in Crystallography
- Catalytic Processes in Materials Science
- Metal-Organic Frameworks: Synthesis and Applications
- MXene and MAX Phase Materials
- Inorganic Fluorides and Related Compounds
- Luminescence and Fluorescent Materials
- Boron and Carbon Nanomaterials Research
- Hybrid Renewable Energy Systems
- Photochemistry and Electron Transfer Studies
- Solid-state spectroscopy and crystallography
- Spectroscopy and Quantum Chemical Studies
- Ammonia Synthesis and Nitrogen Reduction
- Molecular Spectroscopy and Structure
- Muon and positron interactions and applications
- Free Radicals and Antioxidants
- Advanced NMR Techniques and Applications
- Catalysis and Oxidation Reactions
Dayananda Sagar University
2024
Dr. Hari Singh Gour University
2024
Saveetha University
2022-2023
King Saud University
2023
University College for Women
2023
National Institute for Materials Science
2021
SASTRA University
2015-2019
Tamil University
2018
Tohoku University
2008-2017
California State University, East Bay
2011
Abstract Layered MAX phases are exfoliated into 2D single layers and multilayers, so‐called MXenes. Using first‐principles calculations, the formation electronic properties of various MXene systems, M 2 C (M = Sc, Ti, V, Cr, Zr, Nb, Ta) N Zr) with surfaces chemically functionalized by F, OH, O groups, examined. Upon appropriate surface functionalization, Sc C, Ti Zr Hf MXenes expected to become semiconductors. It is also derived theoretically that Cr magnetic. Thermoelectric calculations...
A triphenylamine-based fluorophore, 4-((4-methoxyphenyl)(phenyl)amino)benzaldehyde (1), exhibits external-stimuli-responsive self-reversible solid-state fluorescence switching, tunable fluorescence, and a rare phenomenon of temperature-dependent fluorescence. Mechanically grinding crystalline powder 1 converts the blue (λmax = 457 nm) to green 502 nm), but robustly self-recovers within 8 min. X-ray analysis theoretical studies suggest that change from highly twisted molecular conformation...
The cucurbit[n]uril (CB[n]) family of macrocycles has been shown to have potential in drug delivery where they are able provide physical and chemical stability drugs, improve solubility, control release mask the taste drugs. Cisplatin is a small molecule platinum-based anticancer that severe dose-limiting side-effects. forms host–guest complex with cucurbit[7]uril (cisplatin@CB[7]) platinum atom both chlorido ligands located inside macrocycle, binding stabilised by four hydrogen bonds...
The encapsulation of nucleobases inside CB7 has gained prominence due to its use as anticancer and antiviral drugs. With this respect, the nonconvalent interactions existing in encapsulated cavity have been analyzed employing dispersion corrected density functional theory. CBn ability encapsulate two guest molecules when they are aligned parallel configuration. computed association energy using two- three-body correction method at B3LYP-D3 level is close experimental estimate. DFs essential...
The kinetics of oxygenation several para-substituted phenyl methyl sulfides and sulfoxides with a series 5-substituted sterically hindered oxo(salen)chromium(V) complexes have been studied by spectrophotometric technique. Though the reaction follows simple second-order kinetics, bind strongly metal center oxidant oxygen atom is transferred from oxidant-sulfoxide adduct to substrate. reduction potentials, E(red), eight Cr(V) correlate well Hammett sigma constants, reactivity in accordance...
The self-assembly of gondola-shaped tetrarhenium metallacyclophanes was achieved in near quantitative yield from Re(CO)3 corners, a ditopic heterocyclic clip, and bischelating-bridging unit using an orthogonal-bonding approach. highly luminescent metallacycles contain crown-ether-like recognition sites, which are capable selectively recognizing metal ions planar aromatic molecules.
Selective oxidation of styrene to acetophenone has been investigated for the first time over Pd–Au catalysts with H2O2 in CO2 medium. The influence support on catalytic activity and product selectivity was investigated, Al2O3 showed best performance this system. presence medium could improve inhibit formation by-products. substituting groups aromatic rings also discussed.
Using the first principles method, we study growth behavior and electronic magnetic properties of TiNi(n) (n = 1-12) clusters to clarify effect Ti modulation on nickel nanostructures. Furthermore, chemisorption H(2) was studied understand chemical reactivity small Ni- Ti-doped Ni clusters. The calculations are performed using plane wave pseudopotential approach under density functional theory generalized gradient approximation for exchange correlation functional. optimized geometries...
The inclusion complex formation ability between CB[n] (n = 6-9) and Pt-drugs (oxaliplatin, nedaplatin, carboplatin, cisplatin) in gas phase as well water phases has been investigated using the density functional theory. results reveal existence of several stable complexes aqueous solution with high solvation energies compared to guest host molecule. It shown that CB[6] resulted structural change CB[6], calculated deformation being higher for complexes. are stabilized by hydrogen bonding...
Purpose To determine the accuracy and utility of unenhanced helical CT for suspected renal colic, using a pitch either 2.5 or 3.0. Methods 59 consecutive patients underwent CT. 5 mm contiguous images were obtained at kVP 120 an mA 260. Thirty-four imaged 2.5, 25 Two radiologists, attending (reader 1), second-year resident 2), independently retrospectively reviewed images, blinded to clinical outcome. The presence absence ureteral stone was recorded image quality graded. A third radiologist...