Our Research Expertise

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1. 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

2. Thermochemical Calculation: Internal Energy, Enthalpy, Entropy, Gibb’s Free Energy, Chemical Potential, Hardness

3. 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

4. Solvent effect: Implicit model vs. explicit mode

5. Reaction Mechanisms: Single-Point Energy, Potential Energy Diagrams, Interaction Energies, Transition state structures, Activation Energy

6. 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

7. Molecular Dynamics: 2D and 3D Surface mapping using Molecular Simulation via GROMACS software

8. 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.​