|Scientific Organization Pioneering in Computational Science Research|
+91 97909 69349
Mon, 26 Sept
|Online FDP [Live + Recordings]: CCM
7- Days Online Faculty Development Program (FDP) on Computational Chemistry of Materials
Speaker: Dr. Nikhil Aggarwal [Head, Centre for Advanced Computational Chemistry Studies], Ph. D. [IIT Madras], M.Sc. & B.Sc. [Delhi University]

Time & Location
26-Sept-2022, 9:00 am IST – 02-Oct-2022, 10:00 am IST
Online FDP [Live + Recordings]: CCM
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.
Detailed Day wise Schedule
26 September 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
27 September 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
28 September 2022_Session 3: By Dr. Nikhil Aggarwal, HOD [ACC]
Potential Energy Diagrams, Interaction Energies, Reaction mechanisms, Charge Transfer: LMCT or MLCT
29 September 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
30 September 2022_Session 5: By Dr. Nikhil Aggarwal, HOD [ACC]
Docking studies: Protein-Ligand interaction (Docked structure, Binding Energy) using Autodock Vina software
1 October 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.
2 October 2022_Session 7: 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)
- FDP 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 FDP.
- Lecture Mode: English
Schedule
145 hoursFDP: Computational Chemistry of Materials (CCM)
online
Tickets
Price
Quantity
Total
Registration: Morning Batch
₹1,500.00
+₹37.50 service fee
7-Days FDP: Computational Chemistry Workshop (CCM) Step1: Click on + icon then Click on Checkout option below Step2: Enter your Details then Tick on Terms and Conditions/policy Step3: Submit Fees via Netbanking, UPI, Debit and Credit card. Step4: Check Email inbox for receipt.
₹1,500.00
+₹37.50 service fee
0₹0.00
Registration: Evening Batch
₹1,500.00
+₹37.50 service fee
7-Days FDP: Computational Chemistry Workshop (CCM) Step1: Click on + icon then Click on Checkout option below Step2: Enter your Details then Tick on Terms and Conditions/policy Step3: Submit Fees via Netbanking, UPI, Debit and Credit card. Step4: Check Email inbox for receipt.
₹1,500.00
+₹37.50 service fee
0₹0.00
[Morning] International
₹2,500.00
+₹62.50 service fee
7-Days FDP: 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 FDP: Computational Chemistry Workshop (CCM)
₹2,500.00
+₹62.50 service fee
0₹0.00
Total
₹0.00