A5070258646- Spectroscopy and Quantum Chemical Studies
- Molecular Junctions and Nanostructures
- Electrochemical Analysis and Applications
- Synthesis and Properties of Aromatic Compounds
- Catalysis for Biomass Conversion
- Nanomaterials for catalytic reactions
- Magnetism in coordination complexes
- Supercapacitor Materials and Fabrication
- Asymmetric Hydrogenation and Catalysis
- Advanced battery technologies research
- Advancements in Battery Materials
- Photochemistry and Electron Transfer Studies
- Biofuel production and bioconversion
- Advanced Chemical Physics Studies
- Electrostatics and Colloid Interactions
- Organic Electronics and Photovoltaics
- NMR spectroscopy and applications
- Photochromic and Fluorescence Chemistry
- Advanced Battery Materials and Technologies
- Organic Light-Emitting Diodes Research
- Luminescence and Fluorescent Materials
Indian Institute of Science Education and Research Thiruvananthapuram
2022-2024
PHENIX laboratory
2023-2024
Sorbonne Université
2023-2024
Centre National de la Recherche Scientifique
2023-2024
We study the charge induced in a Thomas–Fermi metal by an ion vacuum, using atomistic description employed constant-potential molecular dynamics simulations, and compare results with predictions from continuum electrostatics. Specifically, we investigate effects of screening length lTF position d respect to surface on distribution graphite electrode. The capture most features observed (except oscillations due atomic sites lattice), provided that are larger than inter-atomic distances within...
We highlight the central role of charge–charge dynamic structure factor in fluctuations electrical observables electrolytes and offer a unifying perspective over variety complementary experiments.
The effect of diverse intramolecular connectivity on the photophysical and hole-transporting attributes was studied for six butterfly-shaped π-functionalized 1,5-diazocines (Dzs). These molecules were developed by slight structural tweaking the...
Density functional theory-based mechanistic studies and microkinetic analysis provide critical insights into the strategies for reducing humins formation thereby enhancing selectivity of glucose to HMF conversion reaction.
Abstract Humins are one of the undesirable products formed during dehydration sugars as well conversion 5‐hydroxymethylfurfural (HMF) to value‐added products. Thus, reducing formation humins is an important strategy for improving yield aforementioned reactions. Even after a plethora studies, mechanism and structure still elusive. In this regard, we have employed density functional theory‐based mechanistic studies microkinetic analysis identify crucial intermediates from glucose, fructose,...
Seemingly unrelated experiments such as electrolyte transport through nanotubes, nano-scale electrochemistry, NMR relaxometry and Surface Force Balance measurements, all probe electrical fluctuations: of the electric current, charge polarization, field gradient (for quadrupolar nuclei) coupled mass/charge densities. The fluctuations various observables arise from same underlying microscopic dynamics ions solvent molecules. In principle, relevant length time scales these are encoded in...
We study the charge induced in a Thomas-Fermi metal by an ion vacuum, using atomistic description employed constant-potential molecular dynamics simulations, and compare results with predictions from continuum electrostatics. Specifically, we investigate effects of screening length $l_{TF}$ position $d$ respect to surface on distribution graphite electrode. The capture most features observed (except oscillations due atomic sites lattice), provided that are larger than inter-atomic distances...
Abstract Despite their high theoretical capacity, the practical application of Li‐ion batteries (LIBs) and post‐LIBs with metal anodes are limited due to poor safety electrochemical performance. Solid electrolyte interface (SEI) was found have an important role in this. It that SEI on is overgrown non‐uniform owing reactivity, which turn affects performance anode‐based batteries. Recent studies indicate modulating properties a good strategy improve In this regard, identifying critical...