Molecular characteristics, knowledge-based studies

Molecular Characteristics Revealed by Knowledge-based Studies... 

This series presents review articles pertaining to molecular systems which are of Interest due primarily to the presence of structural features or characteristics about which prior predictions can be made based on present knowledge of chemical theory. These molecules often test the outer limits of what can be prepared and studied with regard to theromodynamic stability and kinetic reactivity. Studies of such systems provide an excellent test for existing chemical theory and thus furnish perhaps the best opportunity for advancing the frontiers of chemical knowledge. 

What is intended in the present contribution is to review a recently developed theory of the dynamics of molecular liquids which overcomes all these unwelcome features of currently available theories a self-contained theory that requires only the knowledge of parameters for potential functions and molecular geometry (such as bond lengths) as in simulation studies a theory whose memory function incorporates the non-Markovian effects a theory which accounts for all the characteristic features of collective excitations in molecular liquids. This will be accomplished by generalizing successful frameworks described so far in this section to molecular liquids based on the interaction-site representation. 

---