Theoretical studies of multidimensional NMR, X-ray, and Infrared spectroscopies

我们发展了多维NMR、ESR和红外光谱的理论。对于NMR和ESR研究，我们将我们的运动方程方法扩展到低温系统和一般光谱分布。对于多维红外光谱，我们开发了一种方法，使我们能够直接从分子动力学模拟评估多维信号。我们还从非线性布朗模型出发，通过推导运动方程和数值求解，计算了多维红外信号。

We developed theory of multidimensional NMR, ESR, and infrared spectroscopies. For NMR and ESR studies, we extended our hierarchy equation of motion approaches to the low temperature system and general spectral distributions. For multidimensional infrared spectroscopy, we developed a methodology that allows us to evaluate multidimensional signal directly from molecular dynamics simulation. We also calculate multidimensional IR signal from nonlinear Brownian model by deriving equation of motion and by solving it numerically.