Department of Chemistry
Carnegie Mellon University
4400 Fifth Avenue
Pittsburgh, PA 15213
Phone (412) 268-1351
Fax (412) 268-1061
A charge imbedded in a sphere of polyacetylene. This system was used to calculate the strength of the dielectric response.
Our research focuses on the theoretical description of the photophysics of conjugated polymers and other organic semiconductors. Describing the excited states of these systems poses an interesting and challenging problem in the electronic structure theory of large systems. We have also been developing new semi-empirical models by merging quantum chemical methods with machine learning. Current projects include:
- - Photophysics of disordered systems
- - Development of new semiempirical methods
- - Design of dyes for imaging of biological systems
- - Design of a light-driven molecular motor
Summer Undergraduate Research Opportunity
This summer, we are hosting a Summer Undergraduate On-line Research Program in Computational Chemistry and Computational Science. Please click the link to learn more.
This work supported by the National Science Foundation [OCI-1135553, CHE-1012529 and CHE-1027985].
The ChemCollective digital library (http://www.chemcollective.org/) is an NSF-sponsored collection of virtual labs, scenario-based learning activities, tutorials and concept tests that address two main learning challenges in introductory chemistry. The first challenge is helping students connect the algebra of the course with authentic chemistry. This is done through our virtual lab, a flexible Java applet that allows students to choose from hundreds of standard reagents and manipulate them in a manner that resembles that of a real lab. The lab couples the paper-and-pencil activities of the current course with activities that involve chemical manipulations and experimental design. By allowing students to see the species and concentrations present in their solution, the lab bridges laboratory manipulations with the numbers that are the focus of their algebraic calculations. The second learning challenge is bridging chemical knowledge with the real world. Our scenario activities embed course concepts in real world applications, while requiring only minor changes to current course structures. These materials have been used for online homework, in class experimentation, and prelabs/postlabs.
Online Course Materials Development:
In collaboration with the Open Learning Initiative at Carnegie Mellon University, we have developed a free online course module for Stoichiometry. We are currently developing additional modules in equilibrium, thermochemistry and acid/base-buffer chemistry. In addition to this effort, we are working with groups at MIT and Kent State to develop materials that use visualizations and interactive applets to help students connect microscopic to macroscopic properties. These modules, written around the topic of entropy and free energy, are designed to work across discipline-specific courses (including chemistry, materials science, and biophysics). We have also teamed with WestEd to create a set of high school classroom activities in stoichiometry, thermochemistry, equilibrium and acid/base chemistry. Available at: http://chemvlab.org/, these activities support instruction by allowing students to practice and apply their knowledge to real world contexts, while receiving online tutoring and feedback.
- Fall 2013: 09-106 Modern Chemistry 2
- Spring 2014: 09-106 Modern Chemistry 2