We develop and use simulation tools to optimize the design of enhanced materials and devices from the nanoscale (at the molecular level). Below are some highlights from our interest areas.
Organic and Polymer Electronics
Electronics made from polymers and organics are lighter and more flexible, thus provide new applications. Potential application areas include solar cells and medical nanodevices.
- SS Tallury, MB Smyth, E Cakmak, and MA Pasquinelli, “Molecular dynamics simulations of interactions between polyanilines in their inclusion complexes with beta cyclodextrins,” J. Phys. Chem. B. 116 (7): 2023−203 (2012). DOI: 10.1021/jp206745q
- MB Smyth, SS Tallury and MA Pasquinelli, “Simulations of the configurational arrangements of PANI-beta cyclodextrin inclusion complexes under different dielectric conditions,” Polymer Preprints, 52(1), 206-207 (2011). PDF
- MA Pasquinelli and D Yaron, “Quantum chemical investigation of biexcitons in conjugated polymers,” J. Chem. Phys. 118, 8082-8092 (2003). DOI: 10.1063/1.1565100
- MA Pasquinelli and D Yaron, “Energy landscapes for effective particles in conjugated polymers,” Synthetic Metals 101, 518-519 (1999). DOI: 10.1016/S0379-6779(98)01424-6