46969-SE
Quantum Mechanics and Statistical Mechanics: Can One Avoid the Other, at the ACS National Meeting, August 2007, Boston, MA
Traditionally, quantum mechanics and statistical mechanics have progressed relatively independently, yet there is a common goal of understanding and predicting the structures and activities of complex systems. Although quantum chemical methods can now provide the most accurate results for ever increasingly large molecules, they are still mainly limited to studies of the structure and properties of systems in the gas phase. On the other hand, statistical mechanics has been developed with the assumption that the potential energy surface for a condensed phase system is available such that dynamic and thermodynamic quantities can be evaluated. This symposium brought together theoretical and computational chemists to showcase the latest development of theories and methods, and more importantly, applications that provided detailed understanding of chemical and biological problems. The symposium consisted of a total of 6 full sessions (3 days), mixed with themes devoted to both theory and applications. The following topics were included in this symposium:
1. Theoretical methods
* Direct dynamics using Car-Perrinello and ab initio molecular dynamics
* Combined quantum mechanical and molecular mechanical models
* Sampling techniques for transition state and biomolecular dynamics
* Linear scaling electronic structure methods
2. Applications
* Solvation and solvent effects
* Surface chemistry
* Conformational dynamics of Biomolecular systems
* Chemical and biological catalysis
