Structure determination of 1,3,5-benzene tricarboxamide self-assemblies by simulation methods.

1,3,5-benzene tricarboxamide molecules attract much interest to design well-defined supramolecular self-assemblies through hydrogen bonding, with applications in gels, catalysis, chiral sensing, or separation processes. Developing targeted applications requires knowing the organization of the assemblies and being able to tune it by modifying the monomer substituents, both aims necessitating joining experimental and theoretical approaches. This thesis will deal with the theoretical side, using quantum chemical and molecular mechanics/dynamics to simulate and understand the organization and properties of the assemblies. This work will be done in close collaboration with the experimentalists, comparing properties that can be obtained both theoretically and experimentally, such as CD and IR spectra, to support the interpretations and drive the improvements of the materials properties.
We are looking for a motivated candidate with practical experience in computational chemistry.
Application deadline: February 2020.
Funding: CSC.

Contact:
Prof. Roberto Lazzaroni
Roberto.LAZZARONI@umons.ac.be
University of Mons, Belgium
https://morris.umons.ac.be/roberto-lazzaroni/ 返回小木虫查看更多