Chemical Sciences
Developing a machine learning Algorithm for predicting crystal structures by analyzing the packing patterns in smaller molecular aggregates
Design & synthesis of pi-extended & ring-expanded bBis-macrocycles & investigating their photophysical properties for optoelectronic applications
Modeling organic & biochemical phenomena via direct chemical dynamics simulations
Synthetic control on reduction of dimensionality in lead halide perovskites for efficient broadband emission
Mechanistic investigation of crucial metallo-enzymes in plant alkenes biosynthesis- Towards a new generation of biofuels
New 2-D carbon-based anode materials in Na-ion battery- Effects of heteroatom doping on Na storage capacity, charge mobility & open circuit voltage via Ab initio simulation study
Investigation on the changes in protein hydration during aggregation in crowded environment by THz time domain & optical time resolved spectroscopy
Design of appropriate DFT method to mimic pressure effect on atoms & molecules confined in various environment
Reversible hydrogen storage & delivery using viable Liquid Organic Hydrogen Carriers (LOHC)- An organometallic-based switchable catalysis approach
Investigating the correlation between thermodynamic & kinetic parameters through Density Functional Reactivity Theory (DFRT) based approach
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