Two new papers in JPCC

Two new papers from our group have appeared in print recently, in the same issue of JPCC. Congratulations to all who contributed to these papers:

Title: On the Relationship between Mo K-Edge Energies and DFT Computed Partial Charges

Author(s): Li, Liwei; Morrill, Michael R.; Shou, Heng; et al.

Source: JOURNAL OF PHYSICAL CHEMISTRY C  Volume: 117   Issue: 6   Pages: 2769-2773   DOI: 10.1021/jp309078a   Published: FEB 14 201

Title: Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90

Author(s): Gee, Jason A.; Chung, Jaeyub; Nair, Sankar; et al.

Source: JOURNAL OF PHYSICAL CHEMISTRY C  Volume: 117   Issue: 6   Pages: 3169-3176   DOI: 10.1021/jp312489w   Published: FEB 14 2013

Congratulations Dr. Kang

Congratulations to Sung Gu, who successfully defended his PhD thesis yesterday. Well done Dr. Kang!

ChBE Runners

Congratulations to the ChBE Runners (Team name: Runaway Reactions), who completed the 200+ mile Dixie200 from Atlanta to Birmingham last weekend. Not only did we complete the course, we won the race!  A photo of our team at the finish line is below.

Group photo

Here are two photos of our group taken after a recent group meeting. For a challenge, see if you can identify who is missing in the comments.....

Welcome to Simon Smart

We are happy to welcome Dr. Simon Smart (and his family) to Atlanta. Simon is a Lecturer in the Department of Chemical Engineering at the University of Queensland in Australia, and he is in Atlanta for a 6 month sabbatical.

Simon will be giving the CHBE seminar on Wednesday afternoon at 4pm: http://www.chbe.gatech.edu/hg/item/196471

New papers in J. Phys. Chem. C and Energy Env. Sci.

Congratulations to Shiqiang Hao on the appearance in print of two papers describing work he did in Atlanta before moving to Chicago last year:

Title: First-Principles Models of Facilitating H-2 Transport through Metal Films Using Spillover

Author(s): Hao, Shiqiang; Sholl, David S.

Source: JOURNAL OF PHYSICAL CHEMISTRY C  Volume: 117   Issue: 3   Pages: 1217-1223   DOI: 10.1021/jp3090342   Published: JAN 24 2013

Title: Rapid prediction of hydrogen permeation through amorphous metal membranes: an efficient computational screening approach

Author(s): Hao, Shiqiang; Sholl, David S.

Source: ENERGY & ENVIRONMENTAL SCIENCE  Volume: 6   Issue: 1   Pages: 232-240   DOI: 10.1039/c2ee23180h   Published: JAN 2013