Dr. Andrey Sharapov Defends

Many congratulations to Dr. Andrey Sharapov! Andrey defended his dissertation “Fast Treatment Of Pi-Stacking Using Density Functional Theory” in physics on April 8th. His dissertation involved the use of the Harris approximation in DFT for predicting pi stacking geometries in conjugated molecules, with a speed up of 10-20x over conventional methods. Congrats Andrey!

Piezoelectric Effects of Applied Electric Fields on Hydrogen-Bond Interactions: First-Principles Electronic Structure Investigation of Weak Electrostatic Interactions

Keith A. Werling, Geoffrey R Hutchison, and Daniel S Lambrecht. “Piezoelectric Effects of Applied Electric Fields on Hydrogen-Bond Interactions: First-Principles Electronic Structure Investigation of Weak Electrostatic Interactions” The Journal of Physical Chemistry Letters 2013, 4 (9), pp 1365–1370 Online. The supplemental info is available for download here: Werling SI.

 

Continue reading

Ten Hundred Words

For Ten Hundred Words of Science: Explaining Complex Science in Plain English.

We make tiny things which make power from the sun and other tiny things which make power from moving. Both can help power the world.

We think hard about how matter really works and how tiny things can come together to make a whole. We try to understand how power moves through stuff. By asking how these tiny things work, and come together to form a whole, we can make them work better. So using what we learn, we make new things.

Part of our job is also to help other people to learn about these things, and how to ask and answer new questions.

Sequence Matters: Modulating Electronic and Optical Properties of Conjugated Oligomers via Tailored Sequence

Benjamin N. Norris, Shaopeng Zhang, Casey M. Campbell, Jeffrey T. Auletta, Percy Calvo-Marzal, Geoffrey R. Hutchison, Tara Y. Meyer. “Modulating Electronic and Optical Properties of Conjugated Oligomers via Tailored Sequence” Macromolecules 2013 46(4) 1384–1392. Online. The supplemental info is available here: Norris SI.

Continue reading

Electronic Coupling between Two Amine Redox Sites through the 5,5′-Positions of Metal-Chelating 2,2′-Bipyridines

Nie, H.-J., Chen, X., Yao, C.-J., Zhong, Y.-W., Hutchison, G. R. and Yao, J. “Electronic Coupling between Two Amine Redox Sites through the 5,5′-Positions of Metal-Chelating 2,2′-Bipyridines.” Chem. Eur. J. 2012 18(45) pp. 14497–14509. Online. The supplemental info is available here: Nie SI.

Continue reading