CAREER: Synergistic theory development and computational modeling of the energy flow dynamics in soft optoelctronic molecules

纽约大学皇后学院城市大学的Seogjoo Jang得到了理论和计算化学项目的支持，该项目从事软光电分子系统中能流动力学计算方法的开发研究。研究集中于三个因素：(1)涉及多个激发态或位置的电子量子相干性；(2)电子激发与核振动动力学的耦合；(3)分子结构或能量学中的无序和随机涨落。对于某些共轭齐聚物体系，为了研究能量流动力学和模拟光谱信号，正在建立粗粒度模型。通过开发可能导致新的光学、电子和传感器器件的方法，这项工作正在产生更广泛的影响。通过张成泽结合他的研究开发的研讨会和研讨会系列，它正在对纽约大都市区的研究生、本科生和高中生产生进一步的影响。

Seogjoo Jang of the City University of New York Queens College is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of computational methods for energy flow dynamics in soft optoelectronic molecular systems. The research focuses on three factors: (1) electronic quantum coherence involving multiple excited states or sites; (2) coupling of electronic excitation to nuclear vibrational dynamics; and (3) disorder and stochastic fluctuations in the structure or energetics of molecules. For certain conjugated oligomer systems, coarse-grained models are being constructed in order to study energy flow dynamics and to model spectroscopic signals.The work is having a broader impact through the development of methods that may lead to new optical, electronic and sensor devices. It is having a further impact on students at the graduate, undergraduate and high school level in the New York metropolitan area through workshops and seminar series that Jang is developing in conjunction with his research.