People news

This week we bid farewell and best wishes to Tom Manz, who is leaving to become an Assistant Professor at New Mexico State University.

We also bid a temporary farewell to Nita Chandrasekhar, who is leaving for several months for an internship in the materials modeling group at Intel in the Bay Area. We will look forward to hearing about Nita's adventures when she returns.

Finally, Jeong Woo Han, an alum of our group, will become an Assistant Professor at the University Seoul this fall after completing a postdoc position at MIT.

Congratulations to Tom, Nita, and Jeong Woo on these opportunities.

New Feature Article in Langmuir

Congratulations to Taku, whose paper has just appeared as a Feature Article in Langmuir. Look for Taku's image on the cover of the journal when the final published version is available!

Accelerating Applications of Metal-Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials
http://dx.doi.org/10.1021/la301915s

Taku has recently moved to a new job working with Samsung in Japan. We wish Taku all the best in his future endeavors and will miss having him in Atlanta.

New paper in J. Phys. Chem. C

Timothy's paper on the adsorption of noble gases in MOFs has appeared in J. Phys. Chem. C:

Identification of Metal-Organic Framework Materials for Adsorption Separation of Rare Gases: Applicability of Ideal Adsorbed Solution Theory (IAST) and Effects of Inaccessible Framework Regions
JOURNAL OF PHYSICAL CHEMISTRY C  116  13183-13195 DOI: 10.1021/jp302808j  JUN 21 2012

In this paper,  a collection of >3000 MOFs with experimentally confirmed structures were screened for performance in three binary separations: Ar/Kr, Kr/Xe, and Xe/Rn. 70 materials were selected for further analysis, and calculations were performed to account for inaccessible regions.

New paper in JCTC on charge assignment methods

Congratulations to Tom, whose latest paper on the DDEC method for assigning charges to atoms from quantum chemistry calculations has just appeared in the Journal of Chemical Theory and Computation:

Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials
http://dx.doi.org/10.1021/ct3002199

Code for using the DDEC method that is compatible with a wide range of quantum chemistry packages is available from ddec.sourceforge.net

New paper in JACS on metal clusters in MOFs

Congratulations to Lasse, whose paper on using genetic algorithms and DFT calculations to describe metal clusters in MOFs has been accepted by JACS. For more details, see:

Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd clusters in MOF-74
http://dx.doi.org/10.1021/ja305004a

Welcome to the Sholl group blog

Our research group is part of the School of Chemical & Biomolecular Engineering at Georgia Tech, where we enjoy using computational approaches and experimental collaborations to work on applied materials research problems. This blog will include topical news from our group. For more complete information on publications and people from our group, feel free to visit our group web site: www.chbe.gatech.edu/sholl