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Direct linkMiller, Daniel P.; Phillips, Adam; Ludowieg, Herbert; Swihart, Sarah; Autschbach, Jochen; Zurek, Eva – Journal of Chemical Education, 2019
A computational laboratory experiment investigating molecular models for hexagonal boron-carbon-nitrogen sheets (h-BCN) was developed and employed in an upper-level undergraduate chemistry course. Students used the Avogadro user interface for molecular editing and the WebMO interface for the quantum computational workflow. Density functional…
Descriptors: Computer Uses in Education, Laboratory Experiments, Science Experiments, College Science
Simpson, Scott; Lonie, David C.; Chen, Jiechen; Zurek, Eva – Journal of Chemical Education, 2013
A computational experiment that investigates single-walled carbon nanotubes (SWNTs) has been developed and employed in an upper-level undergraduate physical chemistry laboratory course. Computations were carried out to determine the electronic structure, radial breathing modes, and the influence of the nanotube's diameter on the…
Descriptors: Science Instruction, College Science, Chemistry, Computer Uses in Education
