New papers in J. Phys. Chem. Lett. and J. Phys. Chem. C

Two papers from people in our group modeling MOFs have recently been published. Congratulations to Lasse Vilhelmsen, Himanshu Jasuja (from Krista Walton's group) and Ji Zang for the very nice work that is reported in these papers.

Thermodynamics of Pore Filling Metal Clusters in Metal Organic Frameworks: Pd in UiO-66

Lasse B. Vilhelmsen and David S. Sholl

J. Phys. Chem. Lett., Articles ASAP (As Soon As Publishable), pp 3702–3706

Publication Date (Web): November 28, 2012

DOI: 10.1021/jz301806b

Rational Tuning of Water Vapor and CO₂ Adsorption in Highly Stable Zr-Based MOFs

Himanshu Jasuja, Ji Zang, David S. Sholl, and Krista S. Walton

J. Phys. Chem. C, 2012, 116 (44), pp 23526–23532

Publication Date (Web): October 15, 2012

DOI: 10.1021/jp308657x

New paper on diffusion in MOFs

A new paper by Emmanuel and Taku on the quantifying the effects of framework flexibility on molecular diffusion in small pore MOFs is now available:

Quantifying Large Effects of Framework Flexibility on Diffusion in MOFs: CH4 and CO2 in ZIF-8

CHEMPHYSCHEM  Volume: 13   Issue: 15   Pages: 3449-3452

10.1002/cphc.201200529

Congratulations to Emmanuel and Taku on their nice work.

Welcome to Melissa, Erhan, and Ken

We are pleased to welcome Dr. Melissa Lucero, a new postdoc, to our group. Melissa has most recently been in Prof. Gus Scuseria's group at Rice University.

We also offer a slightly belated welcome to two new PhD students, Erhan Atci and Ken Onubogu. Erhan will be working on theoretical modeling of porous materials. Ken, who will be jointly advised by Prof. Krista Walton, will work on experimental studies of MOFs.

It is terrific to have Melissa, Erhan, and Ken join us.

Talks by our group at the AIChE Annual Meeting

Next week the AIChE Annual meeting takes place in Pittsburgh, PA. Quite a few current and former people from our group, including Kelly Nicholson, Sung Gu Kang, Ambarish Kulkarni, Tom Manz, and Hanjun Fang, will be giving talks. Several of our experimental collaborators, including Sangil Han and Fateme Rezaei, are also giving talks. The full program for the meeting is available here:
https://aiche.confex.com/aiche/2012/webprogram/start.html

New paper in Phys Rev B

A new paper by Kelly Nicholson from our group has just appeared in Phys. Rev. B:

"Computationally efficient determination of hydrogen isotope effects on the thermodynamic stability of metal hydrides"
URL: http://link.aps.org/doi/10.1103/PhysRevB.86.134113
DOI: 10.1103/PhysRevB.86.134113

Congratulations Kelly on your nice work. 

Two collaborative postdoc positions available

Our close collaborator Prof. Sankar Nair has two open postdoctoral positions that will involve experimental work on projects where theoretical work is being done in our group. Information about these positions is available here: http://nair.chbe.gatech.edu/DownloadDocs/GeorgiaTech_PostdoctoralPositions_Oct2012.pdf
Questions or applications for these positions should be directed to Prof. Nair.

Welcome to Dalar and Ross

We are very pleased to welcome two new PhD students to our group. Dalar Nazarian and Ross Verploegh are both currently first year students in Chemical & Biomolecular Engineering. We look forward to getting to know them and working with them over the next several years.

Talk on capturing CO2 from air in London

Next week, David will be one of the invited speakers at a 1-day symposium on capture of carbon dioxide from air in London. More information is available here:

AIR CAPTURE: DEVELOPING TECHNOLOGIES FOR CARBON RECYCLING AND NEGATIVE EMISSIONS

16 October 2012, London

www.imeche.org/events/S1706

Southeastern Catalysis Society Annual Symposium

Multiple members of our group will be attending the 11th Annual Symposium of the Southeastern Catalysis Society in Asheville, NC on Sept. 30-Oct. 1. If you are attending, look for talks and posters from our group!

Farewell to Xuerong

We are bidding farewell to Xuerong Shi, who is moving from Atlanta to be with her husband in Germany. It has been a pleasure having Xuerong here as a postdoc, where she has done terrific work in collaboration with experiments by the Gellman group at Carnegie Mellon, the Sykes group at Tufts, and the Sievers group at Georgia Tech. Best wishes in the future Xuerong!

Welcome to our visitors from Changzhou University

We are pleased to welcome three visitors to our group from Changzhou University in China, Drs. Jing Zhong, Longyao Wang, and Baozhu Yang. Jing, Longyao, and Baozhu will be visiting us for the next 6 months to develop cooperative research projects. We look forward to getting to know them and having them enjoy Atlanta.

Farewell to Ji

We all wish Ji Zang the best as he and his family leave us to move to Houston. Ji is starting a new job with CGGVeritas, a major geophysical/seismics company after his very successful postdoc position in our group for the past several years.

New postdocs joining us

It is a pleasure to welcome two new postdocs to our group.

Dr. Veronika Walkosz is joining us having just completed a position in the Materials Science Division at Argonne National Lab. Veronika received her PhD in Physics from the University of Ilinois at Chicago.

Dr. Rongshun Zhu is joining us following his experience as a Senior Research Associate in the Department of Chemistry at Emory University. Rongshun has extensive experience with high level quantum chemistry calculations and chemical kinetics, and received his PhD in Physical Chemistry from the State Key Laboratory of Theoretical Chemistry at Jilin University.

Veronika and Rongshun continue our group tradition of interdisciplinary backgrounds, and we look forward to working with them.

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