Publication Date
In 2025 | 0 |
Since 2024 | 0 |
Since 2021 (last 5 years) | 0 |
Since 2016 (last 10 years) | 1 |
Since 2006 (last 20 years) | 4 |
Descriptor
Author
Zurek, Eva | 4 |
Autschbach, Jochen | 3 |
Simpson, Scott | 3 |
Chen, Jiechen | 1 |
Lonie, David C. | 1 |
Ludowieg, Herbert | 1 |
Miller, Daniel P. | 1 |
Phillips, Adam | 1 |
Pritchard, Benjamin P. | 1 |
Swihart, Sarah | 1 |
Publication Type
Journal Articles | 4 |
Reports - Descriptive | 4 |
Education Level
Higher Education | 4 |
Postsecondary Education | 4 |
Audience
Location
Laws, Policies, & Programs
Assessments and Surveys
What Works Clearinghouse Rating
Miller, 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
Pritchard, 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