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Brantley Group Published in JACS

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The Brantley group published their first publication in the Journal of the American Chemical Society (JACS). Their research explores synthesis and reactivity of metallocarbene-containing polymers.

Metallopolymers are an emerging class of materials with potential uses such as semiconductors, catalysts, optical device components, and stimuli responsive networks. While polymer frameworks have been decorated with various organometallic species, the incorporation of metallocarbenes has been largely overlooked. 

Breana Wilson, graduate student in Brantley Lab

“In our article, we report ring opening metathesis polymerization (ROMP) as a strategy for the synthesis of Fischer carbene-containing polymers,” Breana Wilson said. “These polymers could be made with a wide range of molecular weights and exhibited exceptional stability.”

The tungsten carbene subunits could be incorporated into block copolymers, as well as undergo post synthetic modification. Moreover, the metallocarbene polymers were found to release carbon monoxide (CO) upon exposure to light or oxygen.

Wilson said, “These metallocarbene-containing polymers could represent new platforms for the development of functional materials.”

DOI: 10.1021/jacs.9b04077
“Synthesis and Reactivity of Metallocarbene-Containing Polymers”

UT Recognizes ACS for Research Support

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Tom Connelly, current executive director and CEO of the American Chemical Society (ACS), and UT alum Diane Schmidt, former president ACS, visited with faculty, staff, and students from the University of Tennessee’s Department of Chemistry July 17. During their visit, the pair also met with key UT personnel and toured research facilities. Connelly, on behalf of the ACS, was honored for continuing investments in the college.

The American Chemical Society is a pillar of the scientific community and the premiere organization of chemistry advocates in the nation. The ACS maintains that role by bringing together the foremost minds in the field at its nationally recognized conferences, providing vast resources to academic and research-based institutions, and spearheading the industry’s outreach programs. 

Though predominantly US based, the ACS has started to expand its international community building efforts with the formulation of both The Atlantic Basin and Pacific Chem conferences. These international specialty conferences, among other dedicated communication efforts, aim to provide networking opportunities and informational support to individuals from around the world. ACS’s stated mission is “To advance the broader chemistry enterprise and its practitioners for the benefit of Earth and its people.”

“The University of Tennessee is a strong participant in the chemistry enterprise and as such, the university has and continues to enjoy strong ACS support,” Connelly said. “UT regularly maintains representation at the national conferences, contributes and benefits from ACS informational exchange programs, and maintains a strong student chapter.”

Connelly and Schmidt recognized the compelling efforts of both chemistry faculty and their labs. Connelly will report his findings to the ACS board of directors. Future improvements to ACS/UT relations will include improved communications and increased involvement.

“When you receive your degree, they tell you to have all the rights, responsibilities, and privileges conferred by that degree, and I personally feel that one of those rights, responsibilities, and privileges is belonging to the American Chemistry Society,” Schmidt said.

 

Learn How to Join ACS
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Vogiatzis Group Published in the Journal of Physical Chemistry Letters

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Electronic structure theory describes the motions of electrons in atoms or molecules, and provides a versatile framework for the calculation of molecular geometries, chemical bonding, electronic and spectroscopic properties, reaction barriers, intermolecular interactions, and more. Wave function theory-based methods such as coupled-cluster methods, provide accurate results in a systematic manner, but they typically carry a significant computational cost.

One of the targets of research in Vogiatzis’s group is to accelerate electronic structure theory calculations using machine-learning, which is the field of study that allows computers to learn connections in data without explicit programming.

Machine learning has changed our lives through improved speech recognition, automated vehicle operation, optimized web searching and recommendation, and beyond. Graduate student Jacob Townsend mentions, “Our goal is to take this technology, and allow our calculations to learn from previously executed calculations without introducing any approximations or alchemical approaches. Therefore, the desirable accuracy is reached with significantly less computational effort.”

In their recent publication entitled “Data-Driven Acceleration of the Coupled-Cluster Singles and Doubles Iterative Solver” published in the Journal of Physical Chemistry Letters, the team introduces a novel strategy to accomplish this speedup in a goal to change the way we will execute calculations in the future.

Chemistry Department Hosts 2019 SETCA Meeting

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The theoretical and computational division of the Department of Chemistry hosted the 2019 SETCA (Southeastern Theoretical Chemistry Association) meeting this spring at the University of Tennessee, Knoxville.

The Southeastern Theoretical Chemistry Association (SETCA) is a loose organization of theoretical and computational chemists from across the Southeastern United States. Since its inception in 1970 by Prof. Bruno Linder of Florida State University, its primary function has been an annual conference to give faculty, students, and postdoctoral associates an opportunity to present their most recent research results.

SETCA has a longstanding tradition of excellence in bringing together these communities to address the widespread challenges of computational chemists.

The meeting included a Scientific Programming Workshop, designed for undergraduate research students, conducted by MolSSI, two poster sessions, 12 invited speakers, and a dinner banquet with keynote speaker Weitao Yang.

Congratulations to the six SETCA 2019 Poster Winners!

  • The Quest for a Local Representation of Virtual Spaces for Embedded Wave Functions, Daniel Claudino, Virginia Tech
  • Computational Studies on Substrate Binding Motifs in Dissimilatory Sulfite Reductase, Alexa Griffith, Oak Ridge National Laboratory
  • Modeling of Structural Features in Lignin Based Composite Materials by Hierarchical Decomposition of the Radial Distribution Function, Dayton G. Kizzire, University of Tennessee
  • Approaches for Machine Learning of Ab Initio Intermolecular Properties, Derek P. Metcalf, Georgia Institute of Technology
  • Quantifying Protein Contact Networks through Residue-Residue Pair Interaction Energies, Thomas J. Summers, University of Memphis
  • Data-driven Acceleration of the Coupled-cluster Eigensolver, Jacob Townsend, University of Tennessee

Musfeldt Former Postdoc wins NSF CAREER Award

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Former postdoc, Dipanjan Mazumdar, worked with the Musfeldt group for two years from 2012-2014. He now has a tenure-track job at Southern Illinois University Carbondale and is a 2019 NSF CAREER Award recipient for his work with thermal stability and scaling of nanoscale spin-electronic devices based on novel inverse-Heusler alloys.

“When I started my research career, I learned that one can combine ultrathin layers (nanoscale) of magnetic materials to act as a switch utilizing a subtle quantum physics effect called quantum tunneling,” Mazumdar said. “Essentially, in the classical world when we throw a ball onto a wall, it will always bounce back. Always. In the quantum world, however, there is a small chance that throwing quantum objects such as an electron onto a barrier (wall), the electron will end up on the other side of the barrier.”

Maumdar’s goal of this project is to make faster, smaller, energy-efficient magnetic nanoswitches. 

“Surviving in academia is very difficult. Jan Musfeldt helped my career to stay afloat during a very difficult time,” Mazumdar admits. “So this award (and any award/grant I receive in the future) is always going to be directly or indirectly related to the support I received from her at The University of Tennessee, Knoxville, Department of Chemistry.”

Xue Group Published and Front Cover in EurJIC

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The Xue group is excited to announce that their paper “Probing Magnetic Excitations in CoII Single‐Molecule Magnets by Inelastic Neutron Scattering” was published and was selected as the front cover art in the European Journal of Inorganic Chemistry.

This research explores how single-molecule magnets (SMMs) and qubits are of intense current interest for their potential applications as new generation of data storage materials and quantum computing. Graduate student, Duncan Moseley, explains, “The cobalt compound studied here shows SMM properties. Direct observation of magnetic transitions in SMMs and spectroscopic characterization of phonons (molecular and lattice vibrations) in SMMs are challenging.”

The work shows that Inelastic Neutron Scattering (INS) is a method to probe magnetic transitions in SMMs. Xue’s group, through collaboration with scientists at several institutions, including Spallation Neutron Source (SNS) at ORNL, NIST Center for Neutron Research (NCNR) and Max Planck Institutes in Germany, investigated two magnetic transitions in the Co SMM.

Their recent work in Nature Communications using Raman and far-IR showed spin-phonon/vibration couplings in the compound. However, INS spectra here unambiguously reveal the magnetic transitions. Phonon calculations in the work help provide a complete picture of how this cobalt-based SMM behaves.

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Dai Group Published and Front Cover in ChemSusChem

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The Dai lab just published an article in ChemSusChem and the article was featured on the front cover of the journal.

Their research investigates how lithium ion batteries (LIBs) dominate the market for portable electronic devices, limited energy and power density of LIBs offered by conventional electrodes hindered their application for electric vehicles. In order to offer a viable solution to this problem, the group has developed a direct fluorination method to form highly pure oxyfluoride electrode materials that have better electrochemical performances.

With this idea, a novel approach for converting 2D Mxene to 2D TiOF2 with enhanced electrochemical stability and energy density via direct fluorination using elemental fluorine is reported for the first time. 2D TiOF2 offers increased capacity, rate capability and long cycling stability due to its unique layered structure comparing to conventional TiOF2. 

Graduate research assistant, Bishnu Thapaliya, explains, “In this work, we demonstrated that direct fluorination of Mxene results a hybrid metal-carbon oxyfluoride with enhanced electrochemical performance compared to traditional oxyfluoride. Therefore, we believe this novel approach opens a new avenue for the development of many 2D hybrid metal-carbon oxyfluoride materials that can be applied to broader materials research.”

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Chemistry Department Held 2019 Honors Day

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Department of Chemistry held the 40th annual Honors Day on Thursday, April 25, 2019 to recognize the achievements among students, faculty and staff members of the department. Below, you will find a complete list of awardees this year.

UNDERGRADUATE AWARDS

CRC Press General Chemistry Award  Alexander H. Barrett
C. W. Keenan Outstanding General Chemistry Student Award Sylvia R. Vonderwel
Halbert and Anne Carmichael Scholarship Rowan K. Borsari
Dr. Lucy E. Scroggie Scholarship Ellie L. Lancaster
C. A. Buehler Chemistry Scholarship John H. Hymel
Department of Chemistry Scholarships Elijah G. Hix and Nicholas M. Legaux
ACS-Hach Land Grant Scholarships Anna K. Morgan and Natalie J. Parsons
Melaven-Rhenium Scholarship Alexa N. Griffith, John H. Hymel, and Isaac W. Haynes
Honors Chemistry Recognition Rowan K. Borsari, Jeevan Kypa, and Julia B. McGuire

GRADUATE AWARDS

Outstanding Teaching Awards Caleb M. Gibson and Gavin A. McCarver
Keenan Teaching Awards Natalie E. Dunn
Second Year Candidacy Award Andrew J. Chancellor, Gavin A. McCarver and Avery Blockmon
Judson Hall Robertson Fellowship in Analytical Chemistry Mohammed F. Hasan
Graduate Fellowship for Achievement in Inorganic Chemistry Duncan H. Moseley
Jerome Eastham Fellowship in Organic Chemistry Joseph F. DeJesus
Eugene John Barber Fellowship in Physical Chemistry Amanda J. Clune
Burchfield Burridge Warner Fellowship in Polymer Chemistry Christopher R. Maroon
Gleb Mamantov Graduate Chemistry Scholar Eric D. Tague
George L. Sivils Graduate Student Award Jordan M. Kaiser and Dayton P. Street

STUDENT RECOGNITIONS

Chancellor’s 2019 Top Collegiate Scholar Award Ian C. Bennie
Chancellor’s Citation for Extraordinary Professional Promise Duncan H. Moseley and Sina Sabury
Winners of the Board of Visitor’s Poster Competition  Lindsey N. Miller and Bryan T. Seymour
SARIF Summer Fellowship  Kiman Park
National Research Council Postdoctoral Fellowship Dayton P. Street

STAFF AWARDS

Outstanding Service Award Terri L. Galyon and Landon K. Sommer
Carol Moulton ACGS Service Award Linda C. Sherman
James F. Green ACGS Service Award Pamela D. Roach

FACULTY AWARDS

Ziegler Professorship Mark Dadmun and Michael Best
T. Ffrancon Williams Professorship Brian Long
Alexander Vanhook Professorships Craig Barnes and Tessa Calhoun
 ACS Award in Separations Science and Technology Sheng Dai
2019 MRS (Materials Research Society) Fellow

Sheng Dai
2018 IMMA (International Mesostructured Material Association) Award Sheng Dai

FACULTY RECOGNITION

New Faculty Constance Bailey and Thanh Do
In Memoriam Frank Vogt

 

Vogt Memorial

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Frank VogtThe Department of Chemistry is hosting a morning dedicated to the memory of longtime faculty member Frank Vogt.

First, due to Frank’s dedication to research, we felt it would be appropriate to honor this by holding a special seminar on the day of the Memorial. Professor Jean-Francois Masson from the Universite de Montreal has generously agreed to give this research talk. Masson is a world leader in Frank’s field of Bioanalytical Chemistry and a close colleague of Frank’s. Details for the seminar are listed below:

Time: Friday, May 24th at 10 AM
Location: UT Buehler Chemistry Building room 415
Title: Plasmonic nanobiosensors: From therapeutic drug and environmental monitoring to optophysiology of living cells http://www.sprbiosensors.com/

The memorial will take place at 2 PM that day in the new student union room 169 at the University of Tennessee, Knoxville. If you would like to share pictures of Frank Vogt please email our recruiting and outreach coordinator Kayla Benson (Kayla@utk.edu). Anyone who would like to speak at the Memorial can contact Michael Best (mdbest@utk.edu).

We hope that you will be able to join us to celebrate Frank’s life, career and contributions to Chemistry and the University of Tennessee.

NSF Presentation by Cook May 6, 2019

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The University of Tennessee Emeritus faculty, Kelsey Cook, gives NSF presentation on Monday, May 6, 2019 at 4:00 PM in Buehler Hall room 511.

Kelsey Cook

Think BIG? NSF’S 10 Big Ideas and the Employment Quartet

The annual Federal appropriations process involves identification of agency priorities concordant with those of Congress and the Administration. Currently, the National Science Foundation has identified “Ten Big Ideas” which guide our new investments in research, infrastructure, and workforce development. While funding of “core research” remains an important NSF priority, the “Ideas” can help guide proposal and career aims for academic scientists, engineers, and students.