Workshop "Quantum Chemical Calculations for Molecular Structure and Chemical Bonding"

The Workshop on Quantum Chemical Calculations for Molecular Structure and Chemical Bonding aims to provide an in-depth exploration of the practical aspects of quantum chemistry as it pertains to the understanding of molecular structures and the nature of chemical bonds. This intensive workshop is designed for chemists, physicists, and materials scientists who seek to deepen their knowledge and application of quantum chemical methods in their research. Participants will engage with advanced topics including electronic structure theory, ab initio methods, density functional theory (DFT), and post-Hartree-Fock techniques. The workshop will emphasize hands-on computational experience, utilizing state-of-the-art software tools and high-performance computing resources to solve chemical problems. Key sessions will cover the calculation of molecular properties, reaction mechanisms, and spectroscopic parameters, providing a comprehensive toolkit for interpreting and predicting chemical behavior at the quantum level. Participants will receive hands-on training with software tools including Mercury, Gaussview, Gaussian, AIMAll and CLP-PIXEL and some web-based tools throughout the workshop. Interactive problem-solving sessions will foster a deeper understanding of the theoretical underpinnings and practical applications of quantum chemical calculations.

 

Ponente: Dr. Thamotharan Subbiah

Biomolecular Crystallography Laboratory and DBT-Bioinformatics Center, School of Chemical and Biotechnology, SASTRA Deemed University, Thanjavur-613 401, INDIA