LAboratoire de Spectrochimie Infrarouge et Raman – UMR 8516
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Molecular modeling

A molecular modeling platform is present in the laboratory. It is devoted to experimental data interpretation and should sometimes give a predictive aspect.

The main part of quantum computations realised in the laboratory is based on the density functional theory (DFT) or its time-dependant version (TD-DFT). This computations allows the interpretation of experimental results obtained in the lab and are linked to many aspects such as:
• Structural studies
• Fundamental state reactivity
• Magnetic states studies (EPR)
• Vibrational spectroscopies (FTIR et Micro-Raman)
• Electronic spectroscopies (absorption ans luminescence)

The participants to this platform are dispersed within research teams of the laboratory. They have either a experience/theory approach or a purely theoretical approach in close collaboration with experimentalists.
This way of functioning allows fruitful interactions between these two approaches.

Some softwares used:

Gaussian
ORCA

System resource:

Local cluster
CRI (Tier 2: regional mesocenter) Université Lille 1
• National computing centers (Tier 1: IDRIS, CINES).