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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).


New Publications: Three Publications by CASCaM Professor
Dr. Andrés Cisneros (Chemistry), and others, recently published three papers:


New Publication: Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
Dr. Andrés Cisneros (Chemistry), and others, recently published "Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]" in the journal Molecules.

Abstract: N-tert-butoxycarbonylation of amines in solution (water, organic solvents, or ionic liquids) is a common reaction for the preparation of drug molecules. To understand the reaction mechanism and the role of the solvent, quantum mechanical/molecular mechanical simulations using a polarizable multipolar force field with long–range electrostatic corrections were used to optimize the minimum energy paths (MEPs) associated with various possible reaction mechanisms employing the nudged elastic band (NEB) and the quadratic string method (QSM). The calculated reaction energies and energy barriers were compared with the corresponding gas-phase and dichloromethane results. Complementary Electron Localization Function (ELF)/NCI analyses provide insights on the critical structures along the MEP. The calculated results suggest the most likely path involves a sequential mechanism with the rate–limiting step corresponding to the nucleophilic attack of the aniline, followed by proton transfer and the release of CO2 without the direct involvement of imidazolium cations as catalysts.

You can view the article here.


CASCaM professor receives UNT Research Leadership Award
Dr. Jincheng Du, Materials Science & Engineering, has received the UNT Research Leadership Award. According to the UNT Faculty Success website, the award "is given to a full-time University faculty member whose research excellence and leadership at UNT has made substantial contribution to their respective discipline and achieved national and/or international recognition." He will be presented with the award at the UNT Salute to Faculty Excellence Awards Dinner & Ceremony in the Emerald Ballroom (University Union) on Friday, October 5, 2018. (Click on the picture to see a larger version, courtesy of UNT Libraries)

More information about the award can be found here.

A list of the other UNT Faculty Excellence award winners can be found here.


Chemistry student presented during the Fall 2018 ACS National Meeting
Azadeh Nazemi, graduate student working with Dr. Thomas Cundari, presented a talk titled "DFT Study of Hydroaminoalkylation of Alkenes with Amidate Tantalum Complexes" at the Fall 2018 ACS National Meeting & Expo in Boston, MA, August 2018. The focus of the talk was about studying the nature of hydrogen, proton or hydrogen radical, during hydrogen transfer in the rate determining step and see how pKa is important in the reaction mechanism of hydroaminoalkylation.


CORRECTIONS: New Publications: Three Publications by CASCaM Professor
Dr. Andrés Cisneros (Chemistry), and others, recently published three papers:


New Publication: Cooperative bi-exponential decay of dye emission coupled via plasmons
Dr. Yuri Rostovtsev (Physics), and others, recently published "Cooperative bi-exponential decay of dye emission coupled via plasmons" in the journal Scientific Reports.

Abstract: Bi-exponential decay of dye fluorescence near the surface of plasmonic metamaterials and core-shell nanoparticles is shown to be an intrinsic property of the coupled system. Indeed, the Dicke, cooperative states involve two groups of transitions: super-radiant, from the most excited to the ground states and sub-radiant, which cannot reach the ground state. The relaxation in the sub-radiant system occurs mainly due to the interaction with the plasmon modes. Our theory shows that the relaxation leads to the population of the sub-radiant states by dephasing the super-radiant Dicke states giving rise to the bi-exponential decay in agreement with the experiments. We use a set of metamaterial samples consisting of gratings of paired silver nanostrips coated with Rh800 dye molecules, having resonances in the same spectral range. The bi-exponential decay is demonstrated for Au\SiO2\ATTO655 core-shell nanoparticles as well, which persists even when averaging over a broad range of the coupling parameter.

You can view the article here.


New Publications: Two Publications by CASCaM Professor
Dr. Andrés Cisneros (Chemistry), and others, recently published three papers:


New Publication: Materials as Musical Muses
Dr. Marco Buongiorno Nardelli (Physics) recently published "Materials as Musical Muses" in the APS journal Physics.

Abstract: A physicist uses music to explore large datasets of material properties and, in turn, uses materials data to inspire creative musical compositions.

You can view the article here.


Chemistry NSF-REU participant received a DOE Computational Science Graduate Fellowship
Olivia Hull, 2016 NSF-REU participant working with Dr. Thomas Cundari, has received a 4-year Department of Energy Computational Science Graduate Fellowship, beginning September 2018. According to the website, the DOE CSGF "provides outstanding benefits and opportunities to students pursuing doctoral degrees in fields that use high-performance computing to solve complex science and engineering problems. The program fosters a community of energetic and committed Ph.D. students, alumni, DOE laboratory staff and other scientists who want to have an impact on the nation while advancing their research."

You can learn more about the DOE Computational Science Graduate Fellowship here.


New Publications: Three Publications by CASCaM Professor
Dr. Mohammad Omary (Chemistry), and others, recently published three papers:


New Patent Events: Two Patent Events by CASCaM Professor
Dr. Mohammad Omary (Chemistry), and others, was recently involved in the following patent events:


Chemistry student awarded NSF Graduate Research Fellowship
Catherine Moulder, a graduate student in Dr. Thomas Cundari’s lab, has received a prestigious National Science Foundation Graduate Research Fellowship to further her research in chemistry.

From NSF Graduate Research Fellowship website: "The program recognizes and supports outstanding graduate students in NSF-supported science, technology, engineering, and mathematics disciplines who are pursuing research-based master's and doctoral degrees at accredited United States institutions."

You can read the UNT Chemistry article here.

You can learn more about the fellowship here.






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