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Center for Advanced Scientific Computing and Modeling
Department of Chemistry
University of North Texas
1155 Union Circle #305070
Denton, Texas 76203-5017

Phone: (940) 565-4372
Fax: (940) 565-4318



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CASCaM Instituted at UNT   [ Official UNT News Story ]The chemistry building at the University of North Texas.
The University of North Texas is the home of the Center for Advanced Scientific Computing and Modeling (CASCaM), whose central mission involves research, education, training and outreach in all facets of advanced scientific computing and modeling. The CASCaM facility, supported by the United States Department of Education, the United States Department of Energy, and the United States Air Force Research Laboratory, affords excellent opportunities for collaboration with UNT computational chemists for students and faculty mentors in Texas and the surrounding states. You can download the official brochure here (PDF format). A longer presentation of the CASCaM research, resources, and faculty can be downloaded here (PDF format).


CASCaM professors recommended to receive NSF grant to upgrade CASCaM HPC system
In January 2015, several CASCaM professors (Paul Bagus, Wes Borden, Marco Buongiorno Nardelli, Thomas Cundari, and Angela Wilson) submitted a proposal for a NSF-MRI grant to upgrade the CASCaM High Performance Computing (HPC) system. The proposal has been recommended for approval. When finalized, the upgrade will begin in September/October 2015.


Chemistry professor research articles chosen as cover of Journal of Physical Chemistry and Angewandte Chemie International Edition
Mohammad Omary, Chemistry, had 2 research articles chosen as the cover of chemical journals.

  • "Self-Assembly of Linear Polymers into Phosphorescent Nanoparticles: Optimization toward Non-Cytotoxic Bioimaging and Photonic Devices", chosen as the cover for the June 4, 2015 edition of the Journal of Physical Chemistry. The article was co-authored by Sreekar Marpu, Prabhat K. Upadhyay, Duong T. Nguyen, Iain W. H. Oswald, Ravi K. Arvapally, Robby A. Petros, and ZhibingHu. You can view the article here.
  • “Formation of a Fluorous/Organic Biphasic Supramolecular Octopus Assembly for Enhanced Porphyrin Phosphorescence in Air”, chosen as the cover for the April 13, 2015 edition of the Angewandte Chemie International Edition. The article was co-authored by Chi Yang, Ravi K. Arvapally, Sammer M. Tekarli, Gustavo A. Salazar, Oussama Elbjeirami, and Dr. Xiaoping Wang. You can view the article here.

New Publication: A metal-free bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactions
Dr. Zhenhai Xia, Materials Science and Engineering, and his graduate student, in collaboration with Prof. Liming Dai at Case Western Reserve University has published their work on carbon-based catalyst for Zinc-air batteries in Nature Nanotechnology, a high-impact scientific journal, in April 2015. Part of their work used Talon2 for modeling and simulation.

Abstract: The oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) are traditionally carried out with noble metals (such as Pt) and metal oxides (such as RuO2 and MnO2) as catalysts, respectively. However, these metal-based catalysts often suffer from multiple disadvantages, including high cost, low selectivity, poor stability and detrimental environmental effects. Here, we describe a mesoporous carbon foam co-doped with nitrogen and phosphorus that has a large surface area of ∼1,663 m2 g−1 and good electrocatalytic properties for both ORR and OER. This material was fabricated using a scalable, one-step process involving the pyrolysis of a polyaniline aerogel synthesized in the presence of phytic acid. We then tested the suitability of this N,P-doped carbon foam as an air electrode for primary and rechargeable Zn–air batteries. Primary batteries demonstrated an open-circuit potential of 1.48 V, a specific capacity of 735 mAh gZn−1 (corresponding to an energy density of 835 Wh kgZn−1), a peak power density of 55 mW cm−2, and stable operation for 240 h after mechanical recharging. Two-electrode rechargeable batteries could be cycled stably for 180 cycles at 2 mA cm−2. We also examine the activity of our carbon foam for both OER and ORR independently, in a three-electrode configuration, and discuss ways in which the Zn–air battery can be further improved. Finally, our density functional theory calculations reveal that the N,P co-doping and graphene edge effects are essential for the bifunctional electrocatalytic activity of our material.

You can view the publication here.


UNT Chemistry research paper chosen as required reading for research group at the Vienna University of Technology
Dr. Paul Bagus, Chemistry, was recently informed that one of his research papers "The interpretation of XPS spectra: Insights into materials properties" is required reading in the research group of Ulrike Diebold, a researcher in the Institute of Applied Physics at the Vienna University of Technology. Also, the article is one of the top 25 most downloaded articles in Surface Sience Reports.

Abstract: We review basic and advanced concepts needed for the correct analysis of XPS features. We place these concepts on rigorous foundations and explore their physical and chemical meanings without stressing the derivation of the mathematical formulations, which can be found in the cited literature. The significance and value of combining theory and experiment is demonstrated by discussions of the physical and chemical origins of the main and satellite XPS features for a variety of molecular and condensed phase materials.

You can view the publication here.


Chemistry student wins UNT Chemistry award
Sarah Karbalaei Khani, a Ph.D. student working with Dr. Thomas Cundari, recently won the George Vaughan Memorial Award, presented by the UNT Chemistry Department. The award is presented to an outstanding 1st or 2nd year graduate student.

Ms. Khani will be presented with her award at the Annual UNT Chemistry Awards Ceremony on May 6, 2015.


New Publication: A rhodium catalyst for single-step styrene production from benzene and ethylene
Dr. Thomas Cundari, and others, recently published "A rhodium catalyst for single-step styrene production from benzene and ethylene" in the April 2015 issue of Science.

Abstract: Rising global demand for fossil resources has prompted a renewed interest in catalyst technologies that increase the efficiency of conversion of hydrocarbons from petroleum and natural gas to higher-value materials. Styrene is currently produced from benzene and ethylene through the intermediacy of ethylbenzene, which must be dehydrogenated in a separate step. The direct oxidative conversion of benzene and ethylene to styrene could provide a more efficient route, but achieving high selectivity and yield for this reaction has been challenging. Here, we report that the Rh catalyst (FlDAB)Rh(TFA)(η2–C2H4) [FlDAB is N,N′-bis(pentafluorophenyl)-2,3-dimethyl-1,4-diaza-1,3-butadiene; TFA is trifluoroacetate] converts benzene, ethylene, and Cu(II) acetate to styrene, Cu(I) acetate, and acetic acid with 100% selectivity and yields ≥95%. Turnover numbers >800 have been demonstrated, with catalyst stability up to 96 hours.

You can view the publication here.


TAMS Chemistry student becomes Intel Science Talent Search 2015 finalist
Lily Liu, a TAMS student working with Dr. Angela Wilson, was the only student from Texas selected as finalists for the Intel Science Talent Search 2015. She was chosen because of her work in chemistry. In March 2015, Lily traveled to Washington, D.C., for the final competition.

You can view information about the Intel Science Talent Search 2015 here.


Chemistry student selected as a participant in the 65th Lindau Nobel Laureate Meeting
Michael Jones, a graduate student in Chemistry, has been selected as a participant in the 65th Lindau Nobel Laureate Meeting, June 28-July 3, 2015, in Germany.

From Lindau Nobel Laureate Meeting website: “Established in 1951 as an initiative for the reconciliation of leading scientists after World War II, the Lindau Meetings have evolved into a unique scientific dialogue platform that fosters the exchange of knowledge across generations, cultures and nationalities”

You can find additional information about the meeting’s history here


Highlighted Publication: A Framework for Next-Gen Optical Sensors and LEDs
Dr. Omary, and others, published "A Framework for Next-Gen Optical Sensors and LEDs" in the May 2014 issue of Journal of the American Chemical Society, which has recently been highlighted by the Advanced Photon Source, a section of the Argonne National Laboratory.

You can view the highlight here, and the original article here.

Abstract:
Researchers from the University of North Texas (UNT) and Texas A&M University (TAMU) have developed a new, more efficient method of creating a metal-organic framework (MOF) that performs over three times better than its metal-free organic precursor. MOFs have been investigated as a means of replacing rare and/or toxic inorganic semiconductors that electronic devices have been built around for the last 50 years. Traditional MOFs have presented a problem for researchers because they tend to quench the fluorescence of their organic precursor, but a promising new MOF dubbed “PCN-94” is composed of earth-abundant and non-toxic constituents, and emits in the strongly sought-after deep-blue wavelength range. The UNT researchers have demonstrated that PCN-94 exhibits a near-unity fluorescence quantum yield (99.9% vs. 30% for its organic precursor) while simultaneously blue-shifting the emission range from yellow to blue. This opens up exciting new opportunities for applied research and development for both organic and inorganic light-emitting diodes and sensor materials.


Chemistry professor retires
On January 15, Professor Wes Borden formally retired from being a full-time Faculty member at UNT. However, on January 16 he was rehired for “Modified Service”, which will consist of his continuing to do research in electronic structure theory. Until a replacement for him is found, he will continue to serve as UNT’s Robert A. Welch Chair. He will also continue to serve as an Associate Editor of JACS, and he will continue to give lectures at conferences. His invitations for 2015 include talks at: the QAMTS meeting in Beatenberg, Switzerland in May, the Canadian Symposium on Theoretical Chemistry in Ottawa in June, the ACS meeting in Boston in August, and the Pacifichem meeting in Hawaii in December.






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