Theoretical Chemistry and Sustainability

Theoretical chemistry is the examination of the structural and dynamic properties of molecules using the tools of quantum chemistry, equilibrium and non equilibrium statistical mechanics and dynamics. Advances have been made in predicting the structure and dynamics of bio molecules, simulating and interpreting spectroscopic line-shapes, assessing traditional models of chemical kinetics and predicting chemical re activity by ab initio methods.Statistical mechanical studies of phase transitions, critical phenomena and interfaces are yielding a fundamental understanding of porous media, micro-emulsions and polymers.

  • Track 1-1 Cheminformatics
  • Track 2-2 Theoretical Chemical Kinetics
  • Track 3-3 Mathematical Chemistry
  • Track 4-4 Molecular Mechanics
  • Track 5-5 Molecular Dynamics
  • Track 6-6 Molecular Modeling
  • Track 7-7 Computational Chemistry

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