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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).

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.

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.

New Mechanical & Energy Engineering Professor Joins CASCaM
Dr. Kyle Horne, a new Mechanical & Energy Engineering professor, has joined CASCaM. Focusing mostly on numerical methods and computational science, Dr. Horne has worked on both macro-scaled continuum simulations in the form of finite element and finite volume fluid and heat transfer, as well as nano-scaled discrete methods such as molecular dynamics. Specific applications include thermal conductivity and thermal resistance computations of nano-scaled systems, phonon dispersion relations, thermalwave field response to periodic excitation of layers meso-scaled systems, and optimization of parallel IO for computational fluid dynamics. Additionally, his experience includes photothermal radiometry measurements and uncertainty analysis, as well as some atomic-force microscopy.

You can view his webpage here.

CASCaM professor receives National American Chemical Society award
Dr. Angela Wilson, Chemistry, has been awarded the Francis P. Garvan-John M. Olin Medal by the American Chemical Society. According to the website, the purpose of the award is to "recognize distinguished service to chemistry by women chemists." She will be presented with the award at the WCC luncheon during the ACS Spring National Meeting in Denver, Colorado.

More information about the award can be found here.

Chemistry professor to have session devoted to his research at the 2016 Reaction Mechanisms Conference
Professor Wes Borden has been notified that he and Professor Matt Platz will be honored at the 2016 Reaction Mechanisms Conference by having a session devoted to them and to their research. The five chemists who have been thus honored at previous Reaction Mechanisms Conference are Professors William von Eggers Doering, Kenneth Wiberg, Jerome Berson, Andrew Streitwieser, and Robert Bergman. Professors Borden and Platz are both recent winners of the ACS's James Flack Norris Award in Physical Organic Chemistry; and the five honorees at previous Mechanisms Conference have also won the Norris Award.

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