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Mon, 11 Jul
|Online Workshop [Live + Recordings]: CCM
2nd National Workshop on Computational Chemistry of Materials: Molecule, Solids, Nanoparticles and Biological Activity
Speaker: Dr. Nikhil Aggarwal [Head, Centre for Advanced Computational Chemistry Studies], Ph. D. [IIT Madras], M.Sc. & B.Sc. [Delhi University]


Time & Location
11-Jul-2022, 9:00 am IST – 17-Jul-2022, 9:50 am IST
Online Workshop [Live + Recordings]: CCM
Guests
About the event
- 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
11 July 2022_Session 1: By Dr. Â Â 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
12 July 2022_Session 2: By Dr. Â Â 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
13 July 2022_Session 3: By Dr. Â Â Nikhil Aggarwal, HOD [ACC]
Potential Energy   Diagrams, Interaction Energies, Reaction mechanisms, Charge Transfer:   LMCT or MLCT
14 July 2022_Session 4: By Dr. Â Â Nikhil Aggarwal, HOD [ACC]
Molecular Simulation and Docking, Online Protein   Database Exploration, Docking studies:   Protein preparation, Ligand preparation, Grid preparation
15 July 2022_Session 5: By Dr. Â Â Nikhil Aggarwal, HOD [ACC]
Docking studies: Protein-Ligand interaction (Docked   structure, Binding Energy) using Autodock Vina software
16 July 2022_Session 6: By Dr. Â Â 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.
17 July 2022_Session 5: By Dr. Â Â 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
Schedule
144 hours 50 minutesComputational Chemistry of Materials (CCM)
online
Tickets
Price
Quantity
Total
[Morning] National
₹1,500.00
+₹37.50 service fee
7-Days Computational Chemistry Workshop (CCM)
₹1,500.00
+₹37.50 service fee
0₹0.00
[Evening] National
₹1,500.00
+₹37.50 service fee
7-Days Computational Chemistry Workshop (CCM).
₹1,500.00
+₹37.50 service fee
0₹0.00
[Morning] International
₹2,500.00
+₹62.50 service fee
7-Days Computational Chemistry Workshop (CCM)
₹2,500.00
+₹62.50 service fee
0₹0.00
[Evening] International
₹2,500.00
+₹62.50 service fee
7-Days Computational Chemistry Workshop (CCM)
₹2,500.00
+₹62.50 service fee
0₹0.00
Total
₹0.00