Overview

Department of Chemistry & Biochemistry, SSES, Sharda University, Greater Noida (Sharda University Local Chapter for Indian Society of Chemists and Biologists) organizes a five days “Workshop on Molecular Modelling and DFT Computation using ORCA” on April 17-22, 2025.

This workshop addresses the growing need of computational chemistry into academic research frameworks. From hands-on training to data analysis, this workshop will equip participants with cutting-edge tools and methodologies, fostering a culture of computation-driven innovation in academia.This workshop addresses the growing need of computational chemistry into academic research frameworks. From hands-on training to data analysis, this workshop will equip participants with cutting-edge tools and methodologies, fostering a culture of computation-driven innovation in academia

Chief Patron:
  • Shri P. K. Gupta, Chancellor, Sharda University
  • Shri Y. K. Gupta, Pro Chancellor, Sharda University
Patron:
  • Prof. (Dr.) Sibaram Khara, Vice Chancellor, Sharda University
Co-Patron:
  • Prof. (Dr.) Bhuvnesh Kumar, Dean Research, Sharda University

Objectives of Event

Key Theme
  • Impact of Computational Chemistry and Density Functional Theory on chemical education.
  • Strategies for promoting Research-Based Learning (RBL) and Outcome-Based Education (OBE).
  • Faculty Development Programs (FDP) which empowers faculty members with the knowledge and skill necessary to develop their research.
  • Institutional development for holistic education.
Key Objectives
  • To develop awareness of the theoretical and computational chemistry
  • To be familiar with the applications of computational chemistry
  • To get hands-on training on molecular modeling  
  • To be able to perform DFT computation using ORCA
Highlights

Day 1 (17-04-2025)
  • Introductory session about Indian Society for Chemists and Biologists (ISCB) by Prof. P. M. S. Chauhan, General Secretary of ISCB
  • Brief introduction about density functional theory (DFT), functional, basis sets, and input file.
  • Computational set up of ORCA and gOpenMol software packages.
  • Use of open source software ChemDraw 3D and Mercury in computational modeling.
  • 3D modeling of molecules and preparation of corresponding coordinate files.
Day 2 (18-04-2025)
  • Handling of X-ray single crystal files.
  • Modifying the geometry of the molecules using a reference crystal file.
  • Preparation of input files using different key factors
  • Geometry optimization computation and extraction of data from the output file.
  • Visualize the energy-optimize geometry of a molecule.
Day 3 (19-04-2025)
  • Basis set used for transition metals
  • Preparation of input files for some complex molecules.
  • Extraction of chemical data from output file.
  • Visualization and further calculations
Day 4 (21-04-2025)
  • Time-dependent density functional theory (TDDFT) computation using coordinates of energy optimized geometry.
  • Extraction of molecular orbitals and their energy from the output file.
  • Extraction and visualization of isodensity plot for molecular orbitals
  • Comparison of molecular orbital’s energy, HOMO-LUMO gap calculation etc.
Day 5 (22-04-2025)
  • Extraction of electronic absorption spectral data from TDDFT output file.
  • Plotting of calculated electronic absorption spectrum
  • Calculation and interpretation of band energy
  • Practice and doubts clearing sessions
Registration fee:
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QR code for payment:
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After completion, the participants will be eligible for the certificate.

Convener Details

  1. Dr. Anupam Agarwal, Ph.D, HOD & Associate Professor, Department of Chemistry & Biochemistry, SSES, Sharda University,
  2. Dr. P. M. S. Chauhan, Ph.D, FRSC, Ex-Chief Scientist and Professor (AcSIR) Medicinal and Process Chemistry Division,CDRI, Lucknow 226031, General Secretary, Indian Society of Chemists and Biologists (ISCB)

Co-ordinators:

Organizing Secretary and Trainer:
  • Dr. Suman Mallick, Ph.D, Assistant Professor, Department of Chemistry & Biochemistry, SSES, Sharda University, Greater Noida, U.P.
Coordinator:
  • Dr. Priya Das, Ph.D, Assistant Professor, Department of Chemistry & Biochemistry, SSES, Sharda University, Greater Noida, U.P.

Speaker Details:

  • Dr. Suman Mallick, Assistant Professor, Dept. of Chemistry & Biochemistry, SSES
  • Prof. PMS Chouhan, Ex-Chief Scientist and Professor (AcSIR) Medicinal and Process Chemistry Division,CDRI, Lucknow 226031 General Secretary, Indian Society of Chemists and Biologists (ISCB)