Exploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations.

38 Therefore, it is extremely significant to select an appropriate functional to describe the non-covalent interaction. 1 2 3 In order to capture a more ideal description of the interaction between atoms, a measurement and adjustment for dispersion correction were proposed before the orbital analyzing process of DNBT , DNAF , and DNTO .

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