Computational models have become increasingly important in the understanding of complex chemical systems. Our research is a multifaceted approach applied to understanding many different chemical systems. Collaborations between computational chemist and experimentalist have been very fruitful. Collaboration with Professor Chuck Winter, WSU chemistry department, has yielded an electronic structure understanding to the bonding character of several first row transition metal pyrazolato complexes. The complexes are used as precursors to nitride films for semiconductors. Exchange rates of hydrogen in peptides can be used to elucidate the structure of proteins that cannot be crystallized. Understanding the mechanism by which these exchanges occur can help to determine the rates that they exchange and ultimately help experimental determination of the structure. Using direct dynamics we have investigated the exchange mechanisms of several small peptides. Organic light emitting diodes (OLED) have the promise of being the next generation of display devices. However current failure rates have limited the commercial availability of OLED devices. The failure can be due to many reasons; one that we studied was hydrolysis of an AlQ3 molecule. Molecules can have many different confirmations with different energies. Standard optimization procedures find only the local minimum, which might not be the overall lowest energy structure. Development and implementation of new and standard procedures used in conformational searching were examined with the overall goal to develop a smart algorithm that determines which method to use on the fly to optimally search the conformational space desired. Overall our work requires the use of many disciplines including computer science and chemistry to answer questions that arise in chemistry, biology and materials science.