Our Research Expertise

Establishing the correlation between varied excited states of dimeric structures with their unusual optoelectronic behavior comprised the central goal of our Research Centre. This, in turn, may open up the possibility to design improved compounds in terms of excited state behavior tunability through substitutions. In view of the above, tailor-making the advantageous stacking arrangements via chemical substitution is proposed for various congeners of acenes, perylene bisimides, and donor-pi-acceptor-based molecular systems. Properties Investigated:

Ground State Properties: Geometry Optimizations to obtain stabilized structures, Predict stability, Dipole moment, Solubility, Frequency (IR Spectrum), Vibrational frequencies, Visualization of Vibrational Modes: Stretching vs. Bending
Thermochemical Calculation: Internal Energy, Enthalpy, Entropy, Gibb’s Free Energy, Chemical Potential, Hardness
Excited states Phenomenon: UV spectra, allowed vs forbidden transitions, Molecular orbital analysis HOMO vs. LUMO. Fluorescence and Phosphorescence property Simulation, Excited States (Singlet and Triplet) Calculation: Jablonski Diagram, Orbital Contribution and Transition Dipole Moment. Electron and Hole Density Distribution Maps: Charge Transfer: LMCT or MLCT
Solvent effect: Implicit model vs. explicit mode
Reaction Mechanisms: Single-Point Energy, Potential Energy Diagrams, Interaction Energies, Transition state structures, Activation Energy
Computer Aided Drug Design: Structure-based Drug Design (target-ligand docking): Comparative modeling of protein (Homology modeling), Thermodynamical criteria assessment, Molecular Docking using Autodock vina (For docking of multiple ligands), Protein file, ligand file, and grid setting for Docking parameters: Blind docking vs. site-specific docking, Docking analysis: Understanding how drugs function at the molecular level. Based on binding energy, Hydrogen bond interactions, electrostatic interactions, hydrophobic interactions, etc.), Binding analysis, Building protein-ligand complex, and visualization. Virtual Screening, Reverse Screening, ADMET Analysis: Computational analysis used to detect Absorption, Distribution, Metabolism, Excretion, and Toxicity behavior of a drug
Molecular Dynamics: 2D and 3D Surface mapping using Molecular Simulation via GROMACS software
Solid state and nanoparticle optoelectronic behavior: Define Unit cell structure from .cif files, Supercell, Atomic Manipulations, 3D structures, Doped structures, etc., and understand Input files and Pseudopotential files.Optimization of the unit cell, Monolayers, Doped Structure via Relax and vc-relax methods, Self-Consistent Field (SCF) calculation, parametrization of cut-off for W.F. and change density, GGA vs. LDA approximations, Energy Convergence, Force and Stress computation, Band Gap directly from SCF computation, K-points selection Band Structure (E vs. K: Dispersion curves) calculations for conductors, semiconductors, and insulators, Analysis, and Interpretation of Band Gap, Direct vs Indirect semiconductors, Effective Electron Mass: Quantitative and Qualitative analysis, Inferring Electron Mobility and Current Conduction. Density of States (DOS) calculation, Correlation with Band Structure, Population vs. Density correlation with current, and Bulk Modulus computation of Solid Structures.

Computational Packages Followed: Gaussian, Orca, Quantum Espresso, Gromacs, AutoDock Vina, Multiwfn, Q-Chem, Virtual Nanolab, Quantumwise Atomistic Toolkit (ATK), Autodock MGL Tool, SPDBV, Burai, Pymol, ChemBioOffice, Matlab, Chemcraft, Chemissian, Gaussview

Below are the representative slides depicting our as-obtained results and research focus.