Abstract: Described herein are methods for identifying compounds useful for producing heavy oil from an underground reservoir. The methods facilitate the development of chemicals with improved physicochemical features. The methods generally involve first identifying a physicochemical property of a compound that needs to be improved in order to increase the efficiency of heavy oil removal from underground reservoirs. Next, the physicochemical property is calculated by molecular modeling using semi-empirical or ab-initio calculations. By modifying the molecular model of the compound, the targeted physicochemical property can be optimized. After a suitable compound has been identified, the compound can be synthesized and evaluated.