History

The Laboratory of Theoretical Chemistry was created in the middle of 1986 to develop investigations on solvent effect in molecular properties. The activities of LQT began with the development of the master's thesis of Ricardo Luiz Longo, in the post-graduate program in Chemistry of the UFSCar. In this work, the theory of the reaction field was implemented in the software AMPAC.

In the reaction field theory, the solvent is modeled as continum dielectric medium, it is, dont existes explicit molecules of solvent. Many problems on effects of solvatation in the properties of solute was analyzed. Part this thesis was developed in the Department of Phisys of Federal University of Pernambuco.

Simultaneously, we started the development of a computer program, DIADORIM , for the simulation of pure liquids and binary mixtures, by means of Monte Carlo method with the Metropolis algorithm, including the theory of thermodynamic perturbation to calculate the variation of energy free in processes in solution. Following the standard methodology, molecules are modeled with the classical force field approximation. Using this program, several master's and doctoral theses were developed, in general, exploring a molecular approach to the subject "Thermodynamics of processes in liquid phase".

Currently, computer simulation is today a widely used technique to study chemical, biological processes, with enormous application also in science of materials. This laboratory is a pioneer in the introduction of the same in Brazil, even with the development of computer programs needed.