1st National Workshop on Computational Chemistry of Materials: Molecule, Solids, Nanoparticles and Biological Activity

• Download complete brochure by clicking here.
• Daily 1.0 Hr session for 7 Days.
• Recordings will be shared after every Live session.

1. Detailed Day wise Schedule

4 July 2022_Session 1: By Dr.   Nikhil Aggarwal, HOD [ACC]

Software installation: Gauss view, Gaussian, Auto   dock vina, Autodock MGL Tool, Pymol, Quantum Espresso, Introduction to   Computational Chemistry, Molecular Structure Building, Pre-optimization,   Geometry Optimization, Frequency (IR Spectrum), Vibrational frequencies,   Visualization of Vibrational Modes: Stretching vs. Bending

5 July 2022_Session 2: By Dr.   Nikhil Aggarwal, HOD [ACC]

Excited states and UV spectra, allowed vs forbidden   transitions, Molecular orbital analysis HOMO vs. LUMO, Solvent effect, NMR   Spectrum Calculation, Single-Point   Energy

6 July 2022_Session 3: By Dr.   Nikhil Aggarwal, HOD [ACC]

Potential Energy   Diagrams, Interaction Energies, Reaction mechanisms, Charge Transfer:   LMCT or MLCT

7 July 2022_Session 4: By Dr.   Nikhil Aggarwal, HOD [ACC]

Molecular Simulation and Docking, Online Protein   Database Exploration, Docking studies:   Protein preparation, Ligand preparation, Grid preparation

8 July 2022_Session 5: By Dr.   Nikhil Aggarwal, HOD [ACC]

Docking studies: Protein-Ligand interaction (Docked   structure, Binding Energy) using Autodock Vina software

9 July 2022_Session 6: By Dr.   Nikhil Aggarwal, HOD [ACC]

Draw - Unit cell   structure from .cif files, Supercell, Atomic Manipulations, Doped structures   etc. and Optimization of 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.

10 July 2022_Session 5: By Dr.   Nikhil Aggarwal, HOD [ACC]

Energy   Convergence, 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, Density of States (DOS) calculation,   Correlation with Band Structure.

Salient Features:

• Eligibility: Candidate must have knowledge of chemistry (not less than under-graduation level)
• Workshop will be taken via online mode: Platform-Zoom
• Registered candidates can submit a short report (template will be provide) for further screening
• E-certificates will be provided to all registered participants
• Training will be provided on Windows Operating system
• Programming and coding knowledge is not required for above workshop.
• Lecture Mode: English