Molecular Orbital Studies on Materials and Ab Initio Molecular Dynamics Calculations

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H. Berny Schlegel is supported by the Theoretical and Computational Chemistry Program to carry out computational program developments and applications of ab initio classical trajectory calculations. Methodological improvements include Car-Parrinello-based density matrix propagation, Born-Oppenheimer trajectories, and reaction-path following techniques. Specific research areas include organic light-emitting diode materials, molecules with nanotubes, and chemical vapor deposition. This research will expand the range of applicability of electronic structure methods to problems of current interest, such as stability issues in organic light-emitting diode materials being readied for marketing and control issues in chemical vapor deposition processes that produce industrial coatings.