SCHOOL OF PROFESSIONAL ADVANCEMENT

Computational Chemistry

 

Introduction

                                     

This course will introduce participants to the fundamental concepts of computational chemistry and their practical applications. Participants will learn the basics of molecular modeling and simulation, quantum chemistry, and molecular dynamics simulations. Through hands-on exercises and project-based learning, students will gain experience with computational tools and techniques used in chemistry research.

 

 

Unique Selling Propositions                     
  • Zero-Waste R&D Mastery: Learn to simulate and validate molecular behaviors on-screen before entering a physical lab, cutting experimental chemical costs by up to 50%.
  • Industry-Standard Software Fluency: Gain direct, hands-on mastery of the world's leading computational chemistry suites—Gaussian, GaussView, and Avogadro.
  • Led by a Grant-Winning Expert: Taught by Dr. Naveen Kosar, a UMT Best Researcher Award winner and recipient of a PKR 3.2 Million HEC NRPU grant for advanced fullerene modeling.
  • Publication-Ready Portfolio: Graduate with an independent capstone project featuring optimized 3D geometries, HOMO-LUMO calculations, and electronic property maps tailored to peer-reviewed journal standards.
  • High-Demand Career Pivot: Transforms traditional bench chemists into digital molecular architects, unlocking career pathways in international pharmaceutical R&D, green energy, and nanotechnology sectors.

 

Objectives and Learning Outcomes

                                     
  • Ø To provide an introduction to the concepts and applications of computational chemistry.
  • Ø To teach how to use computational tools and techniques to solve chemical problems.
  • Ø To develop skills in molecular modeling and simulation.
    • Ø To provide with an understanding of the principles of quantum chemistry and molecular dynamics simulations.
    • Ø To apply computational chemistry to solve real-world problems in chemistry research.
    • Understand the basic principles and applications of computational chemistry.
    • Analyze and evaluate chemical problems using computational tools and techniques.
    • Develop molecular models and simulate chemical systems using computational software.
      • Apply principles of quantum chemistry and molecular dynamics simulations to solve chemical problems.
      • Interpret and communicate computational results to inform experimental design and data analysis in chemistry research.

 

 

 

 

Key Topics / Related Concepts

             

Overview of computational chemistry and its applications in chemical research

Basic principles of molecular modeling and simulation, Introduction to computational software

 

 

Activities and Learning Strategies

             
  1. Click-Along" Modeling: Live, guided construction of 3D molecular inputs.
  2. The Debugging Workshop: Real-time troubleshooting of corrupted Gaussian input files and convergence errors
  3. Capstone Project: Participants execute a full computational pipeline on a molecule of their choice, producing a publication-ready data poster.

 

 

 

Venue / Facilities 

             

 

UMT Main Campus; List down required facilities

 

  • Multimedia Projector
  • Laptop and Presentation Screen
  • Whiteboard and Markers
  • Internet Connectivity
  • Sound System
  • Training Hall with Seating Capacity for 35 Participants
  • Printed Learning Material and Attendance Sheets

 
  • Learning Duration: 4 Weeks
  • Certificate Fee: Rs 6000
  • Session:
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Instructor

Dr. Naveen Kosar is an Associate Professor of Chemistry and HEC-approved PhD supervisor at the University of Management and Technology (UMT), Lahore, specializing in Computational Chemistry, Quantum Chemical Modeling, and Density Functional Theory (DFT). Holding a Ph.D. from COMSATS University Islamabad, her research focuses on advanced material simulation, the structural functionalization of Fullerenes for energy storage backed by a PKR 3.2 Million HEC NRPU grant and the design of single atom catalysts and nonlinear optical (NLO) materials. As the founder of UMT’s High Performance Computational Chemistry Lab and recipient of the UMT Best Researcher Award, Dr. Kosar serves as the lead resource person for this short certificate course, providing participants with expert, hands-on training in molecular modeling software to accelerate discoveries in nanotechnology, drug design, and material science.

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