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Mon, 18 Jul

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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]

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7- Days Online Faculty Development Program (FDP) on Computational Chemistry of Materials
7- Days Online Faculty Development Program (FDP) on Computational Chemistry of Materials

Time & Location

18-Jul-2022, 9:00 am IST – 24-Jul-2022, 9:50 am IST

Online FDP [Live + Recordings]: CCM

Guests

About the event

1. Detailed Day wise Schedule

18 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

19 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

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

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

21 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

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

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

23 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.

24 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)
  • 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


  • 144 hours 10 minutes

    FDP: Computational Chemistry of Materials (CCM)

    online

Tickets

  • [Morning] National

    7-Days FDP: Computational Chemistry Workshop (CCM)

    ₹1,500.00
    +₹37.50 service fee
  • [Evening] National

    7-Days FDP: Computational Chemistry Workshop (CCM).

    ₹1,500.00
    +₹37.50 service fee
  • [Morning] International

    7-Days FDP: Computational Chemistry Workshop (CCM)

    ₹2,500.00
    +₹62.50 service fee
  • [Evening] International

    7-Days FDP: Computational Chemistry Workshop (CCM)

    ₹2,500.00
    +₹62.50 service fee

Total

₹0.00

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