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Pure Appl. Chem., 2006, Vol. 78, No. 3, pp. 525-539

How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article)

Bernd M. Rode* and Thomas S. Hofer

Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020, Innsbruck, Austria

Abstract: The progress of computational chemistry in the treatment of liquid systems is outlined, and the combination of the statistical methods (Monte Carlo, MC, and molecular dynamics, MD) with quantum mechanics as the main foundation of this progress is emphasized. The difficulties of experimental studies of liquid systems without having obtained sophisticated theoretical models describing the structural entities and the dynamical behavior of these liquids demonstrate that chemistry research is in a transition phase, where theory and high-performance computing have not only become a valuable supplement, but an essential and almost indispensable component to secure a correct interpretation of measured data.