We will discuss results of first principles calculations recently obtained for heterogeneous interfaces between photo-electrodes and water [1] and within nano-composites for solar energy conversion [2]. We will also address the problem of building much needed tighter connections between computational and laboratory experiments. [1] Yuan Ping, William Goddard III and Giulia Galli, J. Am. Chem. Soc. Comm. 137, 5264 (2015); Tuan Anh Pham, Donghwa Lee, Eric Schwegler, and Giulia Galli J. Am. Chem. Soc. 136, 17071 (2014). [2] Márton Vörös, Giulia Galli, and Gergely Zimanyi, ACS Nano 9, 6882 (2015)

Computational characterization of solar interfaces: Coupling ab initio molecular dynamics and first-principles spectroscopy

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.