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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).


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.


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.


CASCaM Professor presents at international symposium
Dr. Angela Wilson, Chemistry, presented a keynote lecture at the 50th Symposium on Theoretical Chemistry in Vienna, Austria in September 2014. According to the conference website, the annual symposium "brings together scientists from all areas of Theoretical Chemistry."


CASCaM Professor Wins ACS Doherty Award
Dr. Angela Wilson, Chemistry, has been awarded the 2014 ACS Wilfred T. Doherty Award. The award was created to recognize "excellence in chemical research or chemistry teaching, meritorious service to ACS, establishment of a new chemical industry, solution of pollution problems, and advances in curative or preventive chemotherapy." Dr. Wilson was presented with her award during the September 2014 dinner/meeting of the DFW local section of the ACS. During the meeting, Dr. Wilson gave a presentation titled "Energetic and Spectroscopic Properties Across the Periodic Table."

You can find additional information about the award here.


Materials Science and Engineering graduate student Jessica Rimsza won 1st prize at international conference
Jessica Rimsza, a graduate student in the Materials Science and Engineering Department, won the first prize in the student poster contest at the 1st Joint Meeting of DGG — ACerS GOMD, a US-Germany joint conference on glass and optical materials held in Aachen Germany in May 2014. Jessica works with Dr. Jincheng Du, Materials Science and Engineering, toward her doctorate degree. She presented findings on water/nanoporous silica interactions from ab initio Molecular Dynamics Simulations. Jessica was selected to win the first prize from among a large number of poster presentations and the award was presented by the President of Germany Glass Society and the Chair of the American Ceramic Society Glass and Optical Materials Division during the conference banquet.

Photos:
     Jessica Rimsza in the award ceremony
     Jessica Rimsza and Prof. Jincheng Du in front of Jessica's poster

More information about the conference can be found here.


Physics professor receives University Distinguished Research Professorship
Dr. Marco Buongiorno Nardelli, Physics, has been named as a 2014 Distinguished Research Professor. According to the UNT Faculty Success website, "the purpose of this award is to recognize tenured faculty at the rank of professor who have achieved a truly exceptional record of creative activities or research productivity and who demonstrate a record of continued extraordinary productivity."

More information about the award can be found here.


Chemistry professor co-edits Journal of Electron Spectroscopy and Related Phenomena
Dr. Paul Bagus, Chemistry, co-edited Volume 194 of the Journal of Electron Spectroscopy and Related Phenomena. Dr. Bagus' co-editors were Richard L. Martin (Los Alamos National Laboratory) and James G. Tobin (Lawrence Livermore National Laboratory).

You can view the cover art here and access the volume here.






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