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Direct linkPritchard, Benjamin P.; Simpson, Scott; Zurek, Eva; Autschbach, Jochen – Journal of Chemical Education, 2014
A computational experiment investigating the [superscript 1]H and [superscript 13]C nuclear magnetic resonance (NMR) chemical shifts of molecules with unpaired electrons has been developed and implemented. This experiment is appropriate for an upper-level undergraduate laboratory course in computational, physical, or inorganic chemistry. The…
Descriptors: Science Instruction, College Science, Undergraduate Study, Molecular Structure
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
Simpson, Scott; Autschbach, Jochen; Zurek, Eva – Journal of Chemical Education, 2013
A computational experiment that investigates the optical activity of the amino acid valine has been developed for an upper-level undergraduate physical chemistry laboratory course. Hybrid density functional theory calculations were carried out for valine to confirm the rule that adding a strong acid to a solution of an amino acid in the l…
Descriptors: Science Instruction, Chemistry, College Science, Undergraduate Study
