Computational Chemistry

Computational Chemistry Laboratory allows the computational chemist to perform a comprehensive series of molecular indices/properties calculations and data analysis. Supercomputers are used by Computational chemists to find solutions to problems & to generate simulations that reduce enormous amounts of data which is otherwise very time consuming. Other important instruments include electronic structure methods, quantitative structure–activity relationships, cheminformatics, full statistical analysis & molecular dynamics simulations.


  • Track 1-1 Theoretical chemistry
  • Track 2-2 Molecular dynamics
  • Track 3-3 Cheminformatics
  • Track 4-4 Quantum mechanics
  • Track 5-5 Dihydrogen cation
  • Track 6-6 Electronic charge density
  • Track 7-7 Spectroscopic

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