A5032349124- Crystallization and Solubility Studies
- Boron and Carbon Nanomaterials Research
- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Graphene research and applications
- Quantum Dots Synthesis And Properties
- Carbon Nanotubes in Composites
- Computational Drug Discovery Methods
- Polymer Nanocomposite Synthesis and Irradiation
- Crystallography and molecular interactions
- Conducting polymers and applications
- Molecular Junctions and Nanostructures
- Polymer Nanocomposites and Properties
- Fullerene Chemistry and Applications
- Semiconductor materials and interfaces
- Perovskite Materials and Applications
- Quantum and electron transport phenomena
- TiO2 Photocatalysis and Solar Cells
- Catalytic Processes in Materials Science
- Inorganic Chemistry and Materials
- Dielectric materials and actuators
- nanoparticles nucleation surface interactions
- Organic Light-Emitting Diodes Research
- Advanced Sensor and Energy Harvesting Materials
- Chalcogenide Semiconductor Thin Films
Jackson State University
2018-2025
Computational Physics (United States)
2025
Jadavpur University
2011-2024
Jackson College
2018
Dielectric capacitors are critical components in electronics and energy storage devices. The polymer-based dielectric have the advantages of device flexibility, fast charge-discharge rates, low loss, graceful failure. Elevating use polymeric for advanced applications such as electric vehicles (EVs), however, requires significant enhancement their densities. Here, we report a polymer thin film heterostructure-based capacitor poly(vinylidene fluoride)/poly(methyl methacrylate) with stratified...
The adequacy of the inclusion spacer units in metal-free D−π–A organic dyes concerning augmentation dye-sensitized solar cell (DSSC) efficiency has been examined through excited-state simulations charge injection and recombination processes at dye–semiconductor interface. Within framework time-dependent density functional theory, proposed computational studies focus on precise evaluation pivotal factors controlling rates photoinduced charge-transfer energy-transfer processes, including...
The intrinsic stability issues of the perovskite materials threaten efficiency and devices, has become main obstacle to industrial applications. Herein, efficient facile passivation strategy by 2-amino-5-iodobenzoic acid (AIBA) is proposed. impact AIBA on properties films device performance systemically studied. results show that trap states are eliminated without affecting crystal grains, leading enhanced solar cells (PSCs). A high power conversion (PCE) 20.23% lower hysteresis index (HI)...
The effects of graphene (G) nanofiller content on enhancing the mechanical and thermal resistance polyvinyl alcohol (PVA) matrix are disentangled by performing all-atom classical molecular dynamics (MD) simulations. crux computational work is to assess several key performance-limiting factors functional hybrid material, including strain rate, temperature, size distribution nanofiller. Adding polymer results in more compact chains, with most significant impact observed 2% composite. Uniaxial...
The thermal phase behaviors of a series newly designed 1-alkyl-3-methylimidazolium ionic liquids (ILs) different chain length fatty acid carboxylate anions are investigated. the alkyl anion in IL influences transition temperature their crystalline solid and mesophase stability. When palmitate is replaced with palmitoyl ascorbate palmitoyl-L-tryptophanate anions, its melting decreases eventually vanishes. influence structural modulation ILs on conductivities also studied. interaction between...
This work reports the observation of NTQ effect in a copper–organic framework emitter through delocalization–localization transition its imidazole ligand.
Four dinuclear bis(μ-Cl) bridged copper(II) complexes, [Cu2(μ-Cl)2(LX)2](ClO4)2 (LX = N,N-bis[(3,5-dimethylpyrazole-1-yl)-methyl]benzylamine with X H(1), OMe(2), Me(3) and Cl(4)), have been synthesized characterized by the single crystal X-ray diffraction method. In these each center is penta-coordinated square-pyramidal geometry. addition to tridentate LX ligand, a chloride ion occupies last position of square plane. This also bonded neighboring Cu(II) site in its axial forming an SP-I unit...
A quantum chemical study has been made on the interaction of 5-aminolevulinic acid (ALA) drug molecule with boron-nitride and carbon nanotubes so as to use these nanomaterials drug-delivery vehicles.
A computational study has been made on graphene based hybrid complexes formed by the covalent grafting of 2-aminoethoxy-metallophthalocyanine a sheet.
Electron transport properties of zigzag single-walled GeC nanotubes (GeCNTs) different chiralities have been studied by using a combined method density functional theory and nonequilibrium Green's function formalism. Transmission pathways at zero bias are analyzed for GeCNTs up to (8,0) chirality. The flow electron is hindered higher than (6,0), which leads drastic reduction in the conductance these devices. Band structures all five calculated. transmission coefficients estimated (n,0) (n =...
The interactions of the single-walled zigzag (5, 0), (6, and (7, 0) GaP nanotubes (GaPNTs) with CO, SO2, HCN, NH3, H2CO molecules are theoretically studied at ONIOM(B3LYP/6-31G(d):UFF) level. A pyrene-like ring nanotube is chosen as an adsorption site in high layer ONIOM calculations for a single molecule. Binding energy, Gibbs free energy change, density states, Mulliken charge transfer computed to analyze nature binding between GaPNT adsorbate bindings CO towards GaPNTs weaker than those...
Adsorptions of small toxic molecules such as CO, N2, HCN, SO2, H2CO, and NH3 on a single-walled (6,0) SnC nanotube (SnCNT) are investigated using Quantum Mechanics/Molecular Mechanics (QM/MM) methodology. The calculations carried out at the B3LYP/6-311++G(d,p)//LANL2DZ:UFF level theory. high layer model consists pyrene-type ring surface adsorption site, where one gas molecule is allowed to interact. Conversely, for two molecules, larger site like coronene used layer. Adsorption energy, Gibbs...
The thermoelectric transport properties of a metal-ceramic interface based on Al and γ-Al2O3 are explored by employing the non-equilibrium Green's function formalism (NEGF) coupled with density functional theory (DFT). However, to acquire phonon thermal conductance, parameterized ReaxFF potential is utilized for computing intrinsic force constants propagating phonons across interface. Several interfacial electronic such as charge transfer, barrier, atomic orbital overlap critically analyzed...
To combat mischievous coronavirus disease followed by continuous upgrading of therapeutic strategy against the antibody-resistant variants, molecular mechanistic understanding protein-drug interactions is a prerequisite in context target-specific rational drug development. Herein, we attempt to decipher structural basis for inhibition SARS-CoV-2 main protease (Mpro) through elemental analysis potential energy landscape and associated thermodynamic kinetic properties enzyme-inhibitor...