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7-Day Online Hands-on-Training

Theme: Density Functional Theory Modelling of Molecules using Gaussian (DFT-G)

Spectral (IR, UV-Vis, NMR, Raman, and Fluorescence Characteristics), Chemical Reactions, Intermolecular Interactions, and Charge Transfer Studies

8 Apr. - 14 Apr. 2025

Morning Batch: 11:00 AM – 12:00 PM IST Or Evening Batch: 7:00 PM – 8:00 PM IST

[Online Live Sessions along with Complete Recordings]

Speaker: Dr. Nikhil Aggarwal [Ph.D. Chemical Science, IIT Madras; M.Sc. (D.U.) & B.Sc. (DU)]

Participants must have preinstalled Gaussview and Gaussian Software Applications*

*IIT and Central Universities Students can check the Supercomputing Resource at their respective Institutions (Links in Brochure). ​

Introduction

We are glad to announce a 7-day Online FDP/Workshop (Hands-on Training) program on DFT Modelling of Molecules using Gaussian Software (DFT-G): Spectral (IR, UV, NMR, Raman and Emission Characteristics), Intermolecular Interactions, Chemical Reactions, and Charge Transfer studies.

    

  • In recent years, major scientific and industrial interest has been attracted to the multiscale structures involving nanoparticles, thin films, monolayers, etc, and their structure-property relationships. The need for such novel materials demands understanding the changes in structural and dynamic properties caused at the microscopic level.

  • Electronic structure calculations from Density functional theory (DFT) are a well-established approach for predicting a wide range of material properties. Not surprisingly, many advances have been made in theoretical models and simulation approaches to predicting electronic structure, optical behavior, and magnetic and mechanical properties.

Salient Features

  • The Hands-on Training Program is planned for Faculty (FDP Completion Certificate), Post-docs, Research Scholars, and post-graduate students (Certification of Training Completion).

  • The training session is designed as per the guidelines defined by the UGC and can be used to publish Research Articles. 

  • We understand the Academic schedules of participants, so complete lecture recordings will be given to all participants.

  • Hands-on training sessions will be taken in online mode. Lecture Mode: English

  • E-certificates will be provided to all registered participants.

  • Training will be provided on the Windows Operating system

  • Programming and coding knowledge is not required for the above hands-on training.

  • On successful Registration, an automated email will be sent to confirm your participation.

Click below for Registration (Deadline: 8 pm, 7th April 2025, Monday)

Participants List: to be Updated soon

Detailed Daywise Schedule

Day 1: 8th April 2025

Fundamentals

  • Introduction to Computational Science: Quantum Mechanical vs. Molecular Mechanical Calculations

  • Density Functional Theory (DFT)

  • Molecular size vs. accuracy vs. Time factor

  • Molecular Structure Building

  • Pre-optimization

Day 2: 9th April 2025

Molecular Structural Optimization

  • Basis Sets and Functional

  • Geometry/Structure Optimization

  • Solvent Effect: Implicit model vs. Explicit mode, Solvent Mixtures

  • Energy Convergence

Day 3: 10th March 2025

Frequency (Infrared Spectrum Computation)

  • Predict Stability

  • Dipole Moment Vector

  • Solubility

  • Vibrational frequencies (IR Spectrum)

  • Visualization of Vibrational Modes:  Stretching vs. Bending, Asymmetric vs. Symmetric Stretching

  • Negative Frequencies and their correlation with intermediates and transition states

  • Frequency Shift on: Intermolecular interaction, Adsorption of molecule on surface, Metal Complexation

Day 4: 11th April 2025

UV-Vis and Raman Spectra Computation

  • Raman Spectrum Calculation

  • UV spectra

  • Time Dependent DFT (TD-DFT) calculations

  • Singlet vs. Triplet excited states,

  • Allowed vs Forbidden Transitions

  • Multimolecular Orbital Transition

  • Energy Level Diagram

  • Photovoltaic activity

  • Molecular Orbital Analysis: HOMOs vs. LUMOs

  • Orbital Contribution

Day 5: 12th April 2025

NMR Spectrum Computation

  • Hardness, Softness, Chemical Potential

  • Electronegativity and Electron Affinity

  • NMR Spectrum Calculation (C13, H1), Chemical Shift.

Day 6: 13th April 2025

Adsorption Characteristics (Intermolecular Interactions)

  • Adsorption: Intermolecular interactions between Adsorbate and Adsorbent

  • Single-Point Energy

  • Potential Energy Surface Diagrams

  • Optimized Binding Distances

Day 7: 14th March 2025

Chemical Reactions

  • Reaction Mechanism 

  • Enthalpy of Reactions: Exothermic vs. Endothermic

  • Transition States and Intermediates Structures,

  • Reaction Pathway

  • Activation Energy, Intermediates

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