Gemechis D Degaga

PHYSICOCHEMICAL, SPECTROSCOPIC PROPERTIES, AND DIFFUSION MECHANISMS OF SMALL HYDROCARBON MOLECULES IN MOF-74-MG/ZN: A QUANTUM CHEMICAL INVESTIGATION

Gemechis D Degaga, 2018 .

Part II: Quantum mechanical prediction of heats of adsorption for C 2 -C 4 hydrocarbons in MOF-74-Mg/Zn periodic structures

Gemechis D Degaga, L. Valenzano, 2017 .

Quantum chemistry as a tool to assess energetic and spectroscopic properties of C1 and C2 hydrocarbons in MOF-74-Mg

Gemechis D Degaga, L. Valenzano, 2018, Theoretical Chemistry Accounts.

Part I: C 2 sbnd C 4 hydrocarbons separation addressed via molecular cluster models carved out from periodic MOF-74-Mg/Zn structures

Gemechis D Degaga, L. Valenzano, 2016 .

Tailoring of the electronic property of Zn-BTC metal–organic framework via ligand functionalization: an ab initio investigation

L. Bharadwaj, R. Pandey, Gemechis D Degaga, 2019, RSC advances.

First-Principles Study of a MoS2-PbS van der Waals Heterostructure Inspired by Naturally Occurring Merelaniite

R. Pandey, Gemechis D Degaga, S. Kaur, 2021, Materials.

Investigation of N2 adsorption on Fe3O4(001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory.

R. Pandey, E. Crumlin, Gemechis D Degaga, 2020, The Journal of chemical physics.