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September 2023

Archives for September 2023

Jones Receives the NVIDIA GPU Award for Best GPU Poster

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Grier Jones Award

Grier Jones, fifth year chemistry PhD student, won a poster competition at the spring meeting of the American Chemical Society (ACS). His poster, titled “Exploring the topology of electronic correlation with graph neural networks” earned the NVIDIA GPU Award for Best GPU Poster. The award targets excellent computational chemistry research using a graphical processing unit (GPU). 

GPUs are most often associated with the high-quality images seen on gaming computers. However, the highly parallelized architecture of GPUs offers an acceleration platform that can outperform central processing units (CPUs) when processing large amounts of data in parallel. This has implications for scientific computing and machine learning applications, which have traditionally used CPUs.

Jones has developed a novel computational model that incorporates GPUs with graph neural networks (GNNs) and topological data analysis (TDA) to explore the topology of electron correlation. Jones notes this project is unique in that it allows him and fellow researchers to look at electron correlation in the context of machine learning from a new perspective.  

Jones joined the UT Department of Chemistry as a graduate student in 2018. He began working with Associate Professor Konstantinos Vogiatzis, whose lab and research group supported Jones and helped develop the work featured in his award-winning poster. 

“It was amazing to win this award because there are many successful scientists in our field, a few of which I know personally, that have won this award,” Jones said. He went on to express his gratitude for the Graduate Student Senate Travel Award and Vogiatzis’ NSF-CAREER award, which made it possible for him to participate in the ACS Spring 2023 meeting and the poster competition. 

Shortly after winning the poster award, Jones was also named a Gleb Mamantov Graduate Chemistry Scholar by the Department of Chemistry. The poster award, which provided a professional workstation-level NVIDIA GPU, and the Mamantov prize allowed Jones to build an exceptional PC.

“I am very grateful for both awards because building my own PC was a dream come true that I did not think I was going to be able to do until after graduate school,” said Jones. “I have it set up for both work-related computational tasks, which I run daily, and Windows, which lets me edit documents with Microsoft Office and do some gaming.”

Jones’ research was developed with GPUs provided by the Infrastructure for Scientific Applications and Advanced Computing (ISAAC) cluster at UT. Jones described the opportunities and support available at the university as a great environment that has contributed to his intellectual growth and academic exploration. 

Prior to joining the chemistry department at UT, Jones earned his undergraduate degree at the College of Charleston, where he became very passionate about computational science as it applies to machine learning and chemistry. Pursuing the Interdisciplinary Graduate Minor in Computational Science and working with Vogiatzis has allowed him to continue exploring these research areas. 

“Professor Vogiatzis has really pushed me to new heights, while allowing me to integrate my passions into our projects. I would say this is exactly what any student would want from their graduate school experience; freedom, intellectual satisfaction, and recognition of their achievements,” said Jones. 

Since joining the university, Jones has co-authored three publications in journals such as the Journal of Physical Chemistry Letters and Inorganic Chemistry Frontiers, and has contributed to the book, Molecular Representations for Machine Learning.

Welcome New Department Members

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The Department of Chemistry welcomed two new faculty members and one new lecturer for the academic year 2023-2024. The new additions bring our department up to 24 faculty members and 10 lecturers, and will expand both our research and teaching capacity.

Yingwen Cheng – Assistant Professor, Analytical Chemistry

Yingwen Cheng earned dual bachelor’s degrees in chemistry and chemical engineering from Shandong University, China, and a PhD in chemistry from Duke University. After completing his postdoctoral training at the Pacific Northwest National Laboratory, he began his academic career at Northern Illinois University as an assistant professor in 2018. He is a recipient of the Doctoral New Investigator Award from the American Chemical Society Petroleum Research Fund, and was featured as an Emerging Investigator by journals Nanoscale and Energy & Fuels. Cheng’s research aims to develop new chemical principles to explain and control electrochemical processes for inter conversion of electrical and chemical energy. The results of this work contribute to electricity-driven chemical manufacturing and renewable electricity storage for transportation and smart power grids. 

Brendon McNicholas – Assistant Professor, Inorganic Chemistry

Brendon McNicholas completed his bachelor’s degree in chemistry at the University of California, Berkeley in 2014. While at Berkeley, he conducted undergraduate research in Professor John Arnold’s group. In 2020, he earned his PhD in physical inorganic chemistry from the California Institute of Technology in Pasadena while working in the research groups of Professors Harry Gray and Robert Grubbs. After a four month postdoctoral appointment in Gray’s group, he accepted a Resnick Postdoctoral Scholar position at CalTech in 2020 with the research group of Professor Ryan Hadt. McNicholas’s research lab uses spectroscopic and electrochemical techniques to develop and characterize next-generation energy conversion and storage technologies. McNicholas is also engaged in the development of more efficient and stable catalysts for small molecule reduction and oxidation, specifically those related to photoelectrochemical water oxidation, fuel cell technology, CO2 reduction, and N2 fixation.

Amanda Clune – Lecturer

Originally from Haymarket Virginia, Amanda Clune completed her bachelor’s degree in chemistry at Hofstra University in 2013.  While at Hofstra, she conducted research under Nanette Wachter. In 2021, she obtained her PhD in physical chemistry in the research group of Janice Musfeldt from UT. Shortly after, she served as a Visiting Associate Professor of Chemistry at Miami University from 2021 until 2023.  

Nobel Laureate Visits UT

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Shrock

This past spring, the Department of Chemistry co-hosted a lecture featuring Nobel Laureate Richard R. Schrock. Schrock was invited as part of the East Tennessee chapter of the American Chemical Society’s S.C. Lind Lecture Series, which is designed to bring exceptional scientists and researchers to East Tennessee. 

Richard Schrock received the Nobel Prize in Chemistry in 2005 for his work on “the development of the metathesis method in organic synthesis.” In 1990 Schrock successfully produced a metallic compound that aids in metathesis, a process that has contributed to more effective and environmentally sound practices in industry. Schrock shared this award with Yves Chauvin and Robert H. Grubbs.

In his lecture, “How Molybdenum and Tungsten-Based Olefin Metathesis Catalysts are formed from Olefins,” Schrock addressed how heterogeneous and homogeneous alkylidene complexes are formed from olefins. 

More than 100 students and faculty members from the Department of Chemistry, the university, and the East Tennessee chapter of the ACS were in attendance. Following the lecture, Schrock answered questions and engaged with students one-on-one, providing a unique opportunity for graduate students to discuss research with an internationally renowned scientist.

Schrock earned his PhD from Harvard University, followed by a postdoctoral appointment at the University of Cambridge. In 1975 he joined the faculty at the Massachusetts Institute of Technology (MIT), and became a full professor in 1980. Schrock was named the Frederick G. Keyes Professor of Chemistry at MIT in 1989 and is now Professor Emeritus. In 2019, he joined the faculty of his alma mater, the University of California, Riverside, where he is now the Distinguished Professor and George K. Helmkamp Founder’s Chair of Chemistry.

Selected Faculty Updates and Publications for Fall 2023

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Bhavya Sharma, associate professor, was recently awarded a grant by the Wellcome Leap Foundation as part of a $50 million initiative to investigate improved treatment of depression through biologically-matched strategies. 

Grier Jones, fifth year chemistry PhD student, and Associate Professor Konstantinos Vogiatzis recently published a new data-driven quantum chemistry method, based on the reduced-density matrix (RDM) formulation of quantum mechanics, in the Journal of Physical Chemistry Letters. This publication was developed in collaboration with University of Tennessee, Knoxville alumnus Professor A. Eugene DePrince (’05) and his research group at Florida State University.

The Jenkins Lab published their research “Giving Gold Wings: Ultrabright and Fragmentation Free Mass Spectrometry Reporters for Barcoding, Bioconjugation Monitoring, and Data Storage” in the international journal Angewandte Chemie. Graduate students Isabel Jensen and Gurkiran Kaur were co-authors on the piece. The Jenkins Lab also published their research “Statistical copolymer metal organic nanotubes” in the journal Chemical Science. Graduate student Jacob Barrett co-authored the publication.

Tessa Calhoun recently published “Facilitating flip-flop: Structural tuning of molecule-membrane interactions in living bacteria” in Biophysical Journal. The article investigates how the structure of small molecules impacts their initial adsorption and eventual desinations within membranes in the context of living cells.

Professor Janice Musfeldt and graduate student Kevin Smith were recently featured by Lawrence Berkeley National Laboratory for their work with the Advanced Light Source (ALS). The highlight described the work in their paper entitled “Real-Space Infrared Spectroscopy of Ferroelectric Domain Walls in Multiferroic h-(Lu,Sc)FeO3” published in ACS Applied Matter Interfaces.

Associate Professor of Chemistry Konstantinos Vogiatzis, in collaboration with Professor of Mathematics Vasileios Maroulas and Eastman Chemical Company, has published a new machine learning model for predicting the properties of new polymeric materials. Their publication “Polymer graph neural networks for multitask property learning” in npj Computational Materials details the development of the open access machine learning architecture.

Assistant Professor Joshua Baccile recently published “Membrane Permeant Analogs for Independent Cellular Introduction of the Terpene Precursors Isopentenly- and Dimethylallyl-Pyrosphate” in the journal ChemBioChem. This publication was co-authored by visiting scientist Frank M. Rossi, graduate students Dillon McBee, Thomas Trybala, and Zackary Hulsey. REU student Camilla Gonzalez Curbelo and undergraduate student William Mazur were also contributing authors.

This spring Johnathan Brantley, assistant professor, published his article “Exploring the influence of rigid carbocycles on terpenoid copolymer properties” in the Journal of Polymer Science. His article investigates the use of terpenoid materials in addressing the grand challenge of enhancing understanding of the relationship between structure and properties in macromolecules. 

Assistant Professor Ampofo Darko’s publication “Effects of Tethered, Axially Coordinated Ligands (TACLs) on Dirhodium (II,II) Catalyzed Cyclopropanation: A Linear Free Energy Relationship Study” was recently featured in a Virtual Issue. This issue was presented by The Journal of Organic Chemistry, Organic Chemistry Letters, Inorganic Chemistry, Organic Process Research & Development, and Organometallics to highlight the work of early-career researchers. Those included in the issue were nominated by the Editors and Editorial Advisory Board members of the participating journals, and leaders of the ACS Division of Organic Chemistry and Division of Inorganic Chemistry. Researchers were selected based on the quality and novelty of their research, the contributions made during their careers thus far, and their potential to influence the future of chemistry. 

Thanh Do and graduate students Damilola Oluwatoba and Miranda Limbach recently published “Self-Assembly of Cysteine into Nanofibrils Precedes Cystine Crystal Formation: Implications for Aggregation Inhibition” in ACS Appl. Mater. Interfaces. The article explores the relationship between CYS-forming amyloid fibrils and hexagonal CTE crystals. 

Fred Heberle and graduate student Emily Chaisson recently published “Building Assymmetric Lipid Bilayers from Molecular Dynamics Simulations: What Methods Exist and How to Choose One” in the journal Membranes. The article discusses the underlying source of discrepancies in protocols used for creating asymmetric bilayer models. 

Michael Best recently accepted the position of Associate Head of Undergraduate Education in the Department of Chemistry. He replaces David Jenkins, who has stepped down in order to focus on his well-funded research program. Best previously managed the department’s REU program. This year he returned to his alma mater, the University of Texas at Austin, to deliver a Distinguished Alumni Lecture. 

Brian Long published “Atomic Level Interactions and Suprastructural Configuration of Plant Cell Wall Polymers in Dialkylimidazolium Ionic Liquids” in the journal Biomacromolecules. The publication featured the work of a team of UT researchers from Chemistry, the UT Center for Renewable Carbon, and the School of Natural Resources, as well as Oak Ridge National Laboratory and the USDA-Forest Service.

Professor Bin Zhao published “Crystallization-driven Nanoparticle Crytsalsomes” in Angewandte Chemie. The article describes a bottom-up approach for fabricating spherical gold nanoparticle assemblies that mimic colloidosomes.