@conference {chiong2017,
	title = {Ab initio study on the effects of phenyl substitution on the binding of carbon dioxide to salcomine},
	year = {2017},
	month = {24{\textendash}26 May 2017},
	pages = {147},
	publisher = {12th Siam Physics Congress},
	address = {Rayong, Thailand},
	abstract = {Metal-organic complexes, such as metal-porphyrins, can function as homogeneous catalysts for electrochemical reduction. In this work we present ab initio electronic structure calculations for a reaction involving carbon dioxide and salcomine, a coordination complex consisting of a salen ligand and a cobalt (II) atom. Changes to the binding energy due to substitutions on the phenyl ring by different functional groups are also studied. Cases where a shrinking HOMO-LUMO gap decreases the overpotential and increases the catalytic efficiency of the complex are analyzed. This study provides a theoretical basis for possible salen complex candidates as electrocatalyst for the reduction of carbon dioxide.},
	url = {https://indico.cern.ch/event/486350/contributions/2493722/},
	author = {Meliton R. Chiong III and Francis N. C. Paraan}
}
