Modeling of mass spectra using molecular dynamics (MD) and cheminformatics approaches

What is it about?

A new study that showed how computationally can be get simulated mass spectra of photofragmentation of the lanthanum isopropylcyclopentadienyl complex, La(iCp) using time-dependent excited state molecular dynamics (TDESMD), excited state molecular dynamics (ESMD), and thermal molecular dynamics (MD). The simulated spectra were compared to experimental photoionization time-of-flight (PI-TOF) mass spectra.

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Why is it important?

This study is introduced a new approach to get simulated mass spectra that very close to experimental ones. The study used ab initio molecular dymnamics methods and new cheminformatics methods to build mass spectra.

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