Browsing by Author "Dai, Shuo"
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Density functional theory and time-dependent DFT modeling of organic photovoltaic materials
Dai, Shuo (2017-12)This thesis has aimed to apply Density Functional Theory (DFT) and Time-dependent DFT (TD-DFT) method to design new organic material for small molecule organic photovoltaic (OPV) and molecules for tandem structure solar ... -
First Principle Computational Studies on Hydrogen Bond Switch in Biological Proton Transfer
Dai, Shuo (Oklahoma State University, 2013-07-01)Proton transfer is fundamental to biological process. However, the factor that controls biological proton transfer in proteins is not clear yet. In our lab, we have developed a proton transfer model based on Photoactive ...