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.
Perspectives
The study used a new approach based on cheminformatics methods, to analyze molecular dynamics (MD) trajectory at each step and build mass spectra. A special code is written to analyze hundreds and thousands MD trajectory snapshots.
Professor Bakhtiyor Rasulev
North Dakota State University
Read the Original
This page is a summary of: Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs Experiment, The Journal of Physical Chemistry A, November 2015, American Chemical Society (ACS),
DOI: 10.1021/acs.jpca.5b07209.
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