Density Functional Theory Assisted Studies on structure, Properties and applications of Metal - Organic Framework.
Implementing Organization
University of Calicut
Principal Investigator
Dr. Derry Holaday MG
University of Calicut
About
The theoretical study on MOF using appropriate computational softwares like Cambridge Structural Database, CHELPEG, Abinitio, Molecular Mechanics, Molecular Dynamics etc; to predict activity of the new compounds. DFT studies will be used to investigate reaction mechanism, porousity, activation energy, conductivity, reaction enthalpy, phase transformations, guest diffusion in the pores and other mechanical properties such as bulk moduli, elastic constants and mechanical stability etc. The molecules will be characterized by using 1H NMR, 13C NMR, IR stretching frequency absorbance by using UV-Visible spectroscopy etc. Experimentally verifying the applications of the selected MOF with best properties. Correlating the theoretical and experimental results and going for Industry collaboration.
University of Calicut
Acces sibility Controls