Physicists created a model to predict the properties of any molecule


A group of physicists led by Rashid Valiev, associate professor at TSU’s Faculty of Physics, has created a model for calculating the photophysical characteristics of molecules – one that is applicable for molecules of any nature, including rare earth lanthanides. Due to the introduction of the anharmonicity effect, the model can predict the properties of molecules even before their synthesis, without carrying out experiments. An article about the new model was published in the journal Physical Chemistry Chemical Physics.

Knowledge of the photophysical and photochemical properties of molecules is necessary for many areas of physics, chemistry, and biology. In particular, it is used in developing OLED structures for stable and bright displays of gadgets and photosensitizers in the tasks of photodynamic therapy, where it is necessary to create a scheme for the efficient generation of oxidizing agents that kill cancer cells. The calculation of the lifetime of molecules in an excited electronic state is necessary for astrophysics and astrochemistry, when predicting the efficiency of dye lasers and the efficiency of charge transfer and charge separation to increase the efficiency of solar cells.

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