Entries by moon
2 PhD positions
(closed) 2 PhD openings for September/October 2017 topic 1: Computational study of MOFs for an efficient carbon capture Metal-organic frameworks (MOFs) are coordination polymers composed by organic molecules, called ligands or linker, that connect metallic center forming a 3D porous materials. We propose to design novel families of MOFs whose high affinity for CO2 can […]
Probing the mechanism of CO2 capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy
W. Drisdell, R. Poloni, T. McDonald, T. Pascal, L. Wan, C. Pemmaraju, B. Vlaisavljevich, S. Odoh, J. B. Neaton, J. R. Long, D. Prendergast, J. B. Kortright “Probing the mechanism of CO2 capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy” Physical Chemistry Chemical Physics 17, 21448 (2015)
Thermodynamics of gas adsorption in MOFs using ab initio calculations
R. Poloni and J. Kim ”Thermodynamics of gas adsorption in MOFs using ab initio calculations”, Perspective article in International Journal of Quantum Chemistry 2015 DOI: 10.1002/qua.25057;