Molecular Orbital Studies on Materials and Ab Initio Molecular Dynamics Calculations

伯尼·施莱格尔在理论和计算化学计划的支持下，开展从头算经典轨道计算的计算程序开发和应用。方法论上的改进包括基于CAR-Parrinello的密度矩阵传播、Born-Oppenheimer轨迹和反应路径跟踪技术。具体研究领域包括有机发光二极管材料、纳米管分子和化学气相沉积。这项研究将扩大电子结构方法的适用范围，以解决当前感兴趣的问题，例如有机发光二极管材料的稳定性问题正在为市场做准备，以及生产工业涂料的化学气相沉积过程中的控制问题。

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.