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విజ్ఞాన శాస్త్ర సాంకేతిక పరిశోధనా సంస్థ / विज्ञान शास्त्र प्रौद्योगिकी और परिशोधन संगठन
Events
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Value-Added Course on Importance of Computational Chemistry in Current Trends
May
5
Monday
08:00
AM
- 04:00
PM
Summary
A value-added course on "Importance of Computational Chemistry in Current Trends" was successfully conducted to enhance students' understanding of the evolving role of computational tools in modern chemical research and industry. Computer Science Engineering students of B. Tech first year (Sec-45) attended the two-day value-added course. The course provided a comprehensive overview of fundamental concepts in computational chemistry, including molecular modeling, quantum chemistry, and simulations. Emphasis was placed on the practical applications of these methods in drug discovery, materials science, environmental chemistry, and nanotechnology. Participants gained hands-on experience with widely used software tools and learned how computational approaches complement experimental techniques to accelerate innovation. The sessions were delivered by the resource person, Mr. J. Vidya Sagar, and the course coordinator, Dr. Sudip Mandal, through a mix of lectures, demonstrations, and interactive discussions. The course concluded with case studies showcasing real-world applications and future directions in the field.
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About Others
The value-added course on "Importance of Computational Chemistry in Current Trends" was successfully conducted to enhance students' understanding of modern chemical research tools and methodologies. The course aimed to bridge the gap between theoretical chemistry concepts and practical, real-world applications by leveraging computational techniques. Key Highlights: 1. Introduction to Computational Chemistry: The session began with an overview of computational chemistry, covering its evolution, significance, and role in complementing experimental methods. The importance of simulations and modeling at atomic and molecular levels was emphasized. 2. Fundamentals and Methodologies: Participants were introduced to various computational methods, including: o Molecular mechanics and quantum mechanics approaches o Ab initio, semi-empirical, and density functional theory (DFT) o Molecular dynamics (MD) and Monte Carlo simulations 3. Software Tools and Practical Exposure: Hands-on sessions were conducted using widely adopted computational tools like Gaussian, Spartan, ChemDraw, and Avogadro, allowing students to perform energy calculations, geometry optimizations, and molecular orbital visualizations. 4. Applications in Modern Research: The course covered how computational chemistry is used in: o Drug design and molecular docking o Materials science and nanotechnology o Environmental chemistry and green chemistry initiatives o Predicting chemical reactivity and mechanism studies 5. Current Trends and Future Outlook: The course explored emerging areas such as AI-integrated modeling, quantum computing in chemistry, and the increasing role of cloud-based simulation platforms. 6. Interactive Discussions and Case Studies: Real-life case studies were discussed to illustrate the integration of computational techniques with experimental research, encouraging analytical thinking among participants. Outcome: Participants gained valuable insights into how computational tools are revolutionizing chemical research and industry practices. The course equipped them with foundational skills and practical knowledge to apply these methods in their future academic and professional pursuits

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Venue
: VFF-03 (H block, 1st floor)
Dept.of Chemistry
Contact Us
Vignan's Foundation for Science, Technology and Research
(Deemed to be University), Vadlamudi, Guntur-522213
info@vignan.ac.in
0863-2344700 / 701
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