A5060557467- Advancements in Battery Materials
- Atmospheric chemistry and aerosols
- Crystallography and molecular interactions
- Free Radicals and Antioxidants
- Advanced Chemical Physics Studies
- Advanced Battery Materials and Technologies
- Molecular Sensors and Ion Detection
- Graphene research and applications
- Atmospheric Ozone and Climate
- Electrocatalysts for Energy Conversion
- Luminescence and Fluorescent Materials
- Photochemistry and Electron Transfer Studies
- Electrochemical Analysis and Applications
- Fuel Cells and Related Materials
- MXene and MAX Phase Materials
- Porphyrin and Phthalocyanine Chemistry
- Nonlinear Optical Materials Research
- Advanced battery technologies research
- Molecular Spectroscopy and Structure
- Gas Sensing Nanomaterials and Sensors
- Conducting polymers and applications
- Spectroscopy and Laser Applications
- Spectroscopy and Quantum Chemical Studies
- Ionic liquids properties and applications
- Advanced biosensing and bioanalysis techniques
Bharathiar University
2015-2024
The University of Queensland
2014-2016
PSG INSTITUTE OF TECHNOLOGY AND APPLIED RESEARCH
2008
Bhabha Atomic Research Centre
2005-2006
Abstract The coordination geometries, electronic features, metal ion affinities, entropies, and the energetics of Li + , Na K Be 2+ Mg Ca cations with different possible conformations cysteine complexes were studied. optimized using density functional theory (B3LYP) second order Moller–Plesset Perturbation (MP2) methods 6‐311 +G** basis set. interactions at nucleophilic sites considered after a careful selection among several binding sites. All coordinate in tridentate manner also most...
A pyrolysis assisted method was applied for the synthesis of defect controlled carbon nanotubes (CNTs) by varying different growth temperatures. The fabricated resistive devices containing a random network CNTs were tested oxygen sensing under standard room-temperature and pressure conditions. Nanotubes grown at moderate temperatures (870 °C), when exposed to concentrations oxygen, displayed higher sensitivity (3.6%), with fast response recovery times about 60 180 s, respectively, compared...
The hydrogen-bonded dimers of formic acid derivatives XCOOH (X = H, F, Cl, and CH3) have been investigated using density functional theory (B3LYP) second-order Møller−Plesset perturbation (MP2) methods, with the geometry optimization carried out 6-311++G(2d,2p) basis set. dimerization energies calculated aug-cc-pVXZ (with X D T) extrapolated to infinite set limit standard methodology. results indicate that fluorine-substituted dimer is most stable one in comparison others. Topological...
In the present study, a possible reaction mechanism for degradation through Cl initiated atmospheric oxidation of methyl salicylate (MeSA) was studied using density functional theory at B3LYP and M06-2X levels with 6-311++G(d,p) basis set. The occurred an abstraction process meta position MeSA along entire path. barrier height values indicated that benzoate radical NO favourable route degradation, which thermodynamically exothermic exergonic in nature. lifetime calculations short life span...
Abstract This study investigates the nitrogen (N)‐doped sumanene (SUMA) molecule's catalytic behavior for four‐electron oxygen reduction reaction (ORR) process. Accordingly, N atom is doped at three different positions on SUMA molecule to obtain pyrrolic, pyridinic, and graphitic SUMA. The free energy value individual processes in shows high exothermicity feasibility N‐doped molecules. Moreover, entire lies well below of O 2 into two water (H O) molecules –474.71 kJ/mol. exhibit stronger...
Ab initio and density functional theoretical studies on hydrogen-bonded complexes of azabenzenes with water, acetamide, thioacetamide have been carried out to explore the controversy involved in relative order their stability a systematic way. The interaction energies these analyzed using Morokuma energy decomposition method, nature various hydrogen bonds formed has investigated through topological aspects Bader's atom molecule (AIM) theory. analysis reveals that major contributions...
There is now increasing recognition of the potential graphene membranes for gas separation, with application to CO2 capture being one specific interest; however, co-adsorption H2O which saturates flue-gas remains a major impediment. Towards enhancing hydrophobic characteristics while specificity CO2, we investigate here adsorption and on four different kinds sheet – namely, hydrogen-terminated fluorine-terminated pristine sheets, corresponding Stone–Thrower–Wales (STW) defect-incorporated...