Chemical and Physical Parameters of the analyte The molecular properties of a neutral molecule are important in proton transfer reaction mass spectrometry (PTR-MS) because they affect the probability of the molecule undergoing proton transfer. Gas-phase molecular properties, such as proton Read more…

  Density function theory (DFT) has been a popular method for electronic structure calculations in computational chemistry. B3LYP is frequently used as a DFT functional for organic molecules because DFT calculations are less computationally demanding. Standard DFT functional including B3LYP Read more…