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Mon, 04 Jul

|

Online Workshop [Live + Recordings]: CCM

1st 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]

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

Time & Location

04-Jul-2022, 9:00 am IST – 10-Jul-2022, 10:00 am IST

Online Workshop [Live + Recordings]: CCM

Guests

About the event

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

Schedule


  • 145 hours

    Computational Chemistry of Materials (CCM)

    online

Tickets

Price

Quantity

Total

  • [Morning] National

    ₹1,500.00

    +₹37.50 service fee

    5-Days Computational Chemistry using Gaussian Software (CCG)

    ₹1,500.00

    +₹37.50 service fee

    0

    ₹0.00

  • [Evening] National

    ₹1,500.00

    +₹37.50 service fee

    5-Days Computational Chemistry using Gaussian Software (CCG)

    ₹1,500.00

    +₹37.50 service fee

    0

    ₹0.00

  • [Morning] International

    ₹3,500.00

    +₹87.50 service fee

    5-Days Computational Chemistry using Gaussian Software (CCG)

    ₹3,500.00

    +₹87.50 service fee

    0

    ₹0.00

  • [Evening] International

    ₹3,500.00

    +₹87.50 service fee

    5-Days Computational Chemistry using Gaussian Software (CCG)

    ₹3,500.00

    +₹87.50 service fee

    0

    ₹0.00

Total

₹0.00

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