Kostas Vogiatzis Receives the 2022 NSF CAREER Award
The Chemistry department is proud to announce that Kostas Vogiatzis has received this year’s National Science Foundation’s Faculty Early Career Development Program (CAREER) Award, the organization’s most prestigious grant in support of early-career faculty. Dr. Vogiatzis research centers on the development of new computational methods that interface quantum chemistry with machine learning. The title of his award is “CAREER: CAS-Climate: Data-driven Coupled-Cluster for Biomimetic CO2 Capture”.
With support from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Dr. Vogiatzis is developing data-driven computational methodologies for the biomimetic capture of carbon dioxide. Carbon dioxide (CO2) overload in the atmosphere generates a significant greenhouse gas (GHG) layer, a major contributor to climate change in the United States and around the globe. Climate change presents a growing challenge to human health and safety, quality of life, and economic growth. Direct air capture (DAC) refers to technologies that capture CO2 directly from the air. One approach to DAC agent design relies upon chemical compositions that lead to favorable CO2 binding. Computational studies can examine different chemical environments and suggest new CO2-philic groups. Dr. Vogiatzis and his research group will develop new hybrid quantum chemical/machine learning models for the exploration of novel DAC approaches that are based on how enzymes can selectively capture CO2. Dr. Vogiatzis will also develop a new course offered at the upper undergraduate or early graduate level that aims to bridge data science with chemistry and provide important skills to undergraduate and graduate students. This course aims to reach students from underserved groups and provide a stimulating view of chemistry while training students in more expansive use of data science in chemistry.
The primary objective of his project is to develop computational methodologies that capitalize on recent progress in data science for expanding the applicability of accurate quantum chemistry methods. Dr. Vogiatzis’ approach is based on the recycling of molecular wave functions obtained at low computational cost to help train machine-learning models which will provide fast and reliable energies and geometries of complex molecular systems without loss of accuracy. Coupled-cluster singles-and-doubles with perturbative triples (CCSD(T)) is a wave function method that balances accuracy with efficiency. Dr. Vogiatzis and his research group will develop transferable machine learning models that learn highly accurate CCSD(T) wave functions by utilizing data from low-cost methods such as Hartree-Fock (HF) and second-order perturbation theory. This data-driven coupled-cluster (DDCC) scheme is based on electron correlation, a property that has a local, short-range character across all molecular species, independent of their size. DDCC models can effectively encode the local nature of electron correlation and, after thorough testing and benchmarking, can be used for the examination of CO2-oligopeptide systems for biomimetic CO2 capture. Furthermore, the advances made here in combining quantum chemical methods with machine-learning are expected to be applicable to a significant variety of other chemical challenges.
Dai Highly Cited Researcher – 2021
Each year, Clarivate™ identifies the world’s most influential researchers ─ the select few who have been most frequently cited by their peers over the last decade. In 2021, fewer than 6,700, or about 0.1%, of the world’s researchers, in 21 research fields and across multiple fields, have earned this exclusive distinction.Dai is among this elite group recognized for your exceptional research influence, demonstrated by the production of multiple highly-cited papers that rank in the top 1% by citations for field and year in the Web of Science™.
Zhao Group Published in J. Am. Chem. Soc.
Zhao Group published a communication in J. Am. Chem. Soc. entitled “Adaptable Multivalent Hairy Inorganic Nanoparticles”. Caleb A. Bohannon and Andrew J. Chancellor are the co-first authors. See: https://pubs.acs.org/doi/abs/10.1021/jacs.1c08261
SMaRT Internship Program
Eighteen undergraduate students from across the country have been here this summer working side-by-side in the labs with University of Tennessee, Knoxville faculty and grad assistants, and Oak Ridge National Laboratory researchers.
SMaRT Internship Program
Many of UT’s faculty work in conjunction with Oak Ridge National Lab and contribute to the world-class research that is being done there. The Student Mentoring and Research Training program (SMaRT) seeks to further promote research and utilize our unique partnership with ORNL by funding multiple paid 10-week undergraduate internships that focus on ORNL-related research with a UT faculty member.
About the Program
This research experience is an eleven-month commitment from February to December that is comprised of a training period in the spring, a full-time paid internship in the summer, and a reporting period (presentation of your research) in the fall.
During the summer internship component, students will work alongside a UT faculty mentor in an ORNL-related lab on UT’s campus or at ORNL. Applicants must choose to do research within one of ORNL’s six main research divisions:
- Computing and Computational Sciences
- Energy and Environmental Sciences
- National Security
- Neutron Sciences
- Nuclear Science and Engineering
- Physical Sciences
Learn more about the programhttps://ugresearch.utk.edu/students/find-opportunities/smart-internship-program/
Passing of Gerald G. Gibson
Gerald W. Gibson
October 27, 1937 – May 20, 2021
Dr. Gerald W. Gibson, father, husband, granddaddy, and President Emeritus of Maryville College, passed away on Thursday, May 20, 2021, following an extended illness. He was 83. He was a member of New Providence Presbyterian Church in Maryville, Tenn.
Gibson enjoyed a 45 year career in higher education and often reminded his family, “Knowledge is power.” A native of Saluda County, S.C., he spent much of his childhood in Spartanburg. He studied chemistry and earned degrees at Wofford College (BS) and the University of Tennessee, Knoxville (PhD) and served as a member of the United States Army Chemical Corps prior to joining the faculty at the College of Charleston in 1965. He served as chair of the chemistry department at the College of Charleston from 1968 until 1982, when he was named associate provost for academic affairs at the College. In 1984, he left to become vice president and dean of Roanoke College in Salem, Va., where he served for the next nine years.
Gibson was inaugurated as Maryville College’s 10th president in 1993 and retired in 2010. Credited with leading the College into its current state of historic strength, he took the helm when enrollment at MC was 752 students, and the College’s endowment was valued at around $12.5 million. At the conclusion of his 17 year tenure, the College had celebrated a record enrollment of 1,176 undergraduates and an endowment value of $55 million.
Arrangements by Smith Funeral & Cremation Service, Maryville, Tenn.
Remembering Fred M. Schell
On Tuesday, April 13, 2021, Fred Martin Schell, loving father and educator passed away at the age of 77.
Schell was born in Cincinnati Ohio to Horace and Rose Schell. He received his BS in pharmaceutical science from the University of Ohio and his PhD in Organic Chemistry from Indiana University.
Schell served on the faculty of the University of Tennessee’s Department of Chemistry for over thirty years as a professor, researcher, and administrator. He joined the chemistry faculty at Tennessee in 1972. He has also been a research and development participant at Oak Ridge National Laboratory.
Fred is survived by his two sons, Chris and Greg, his granddaughter Mckinzie and his two sisters Jane Yost and Joy Yungbluth.
Graduate Student Research Aids in Search for Extraterrestrial Life
In 1996, NASA administrators made a historic announcement: proof that life had existed on Mars at some point in its history. Their proof was a Martian rock that they claimed contained the same combination of minerals and carbon compounds as those created by microbes on Earth. Searching for chemicals that indicate the presence of life is at the heart of the research being done by Grace Sarabia, a doctoral candidate in the Department of Chemistry.
Although most scientists now agree that the Martian rock presented in 1996 does not prove the existence of life on Mars, it could possibly point in that direction. Scientists have continued the search for extraterrestrial life through the Mars Rover program.
The Mars 2020 Perseverance Rover is scheduled to land this month, continuing the search for signs of ancient life. Perseverance will collect rock and soil samples that will help advance the understanding of Martian geologic history by identifying organic compounds and minerals that are indicative of past life on Mars.
In addition to geologic surveys, Perseverance is also testing technologies that could be used to identify potentially habitable extraterrestrial environments. Sarabia’s research centers on one such technology, called Raman spectroscopy, which provides a structural fingerprint to identify molecules. This non-destructive process examines how light is scattered from a sample when illuminated by a laser. Because the scatter is the result of chemical bonding and structure, it is unique to each compound—like a fingerprint is unique to each person.
In the laboratory, Sarabia attempts to mimic extraterrestrial environments, such as Martian soil or icy worlds like Europa, one of Jupiter’s 79 moons. Then, with the use of Raman spectroscopy, Sarabia is able to analyze these artificial environments to detect biosignatures—clues that indicate a planet’s atmosphere has been influenced by life. This research could not only provide insight into whether life has existed in the past, but also the potential for supporting life in the future.
Currently, her research provides her the opportunity to combine a lifelong curiosity about space with an inherited interest in chemistry. “My grandfather was a chemist, so he used to talk to me about different chemistry concepts when I was small,” Sarabia explains. “My mom used to tell him I didn’t understand him, so he should cut it out. It must have made an impact on me, however, because I did end up pursuing chemistry in college.”
Before coming to the University of Tennessee, Sarabia graduated from Berry College in Georgia, where she majored in Chemistry. Sarabia credits her career path to the terrific chemistry teachers she had there. “I attribute my interest in chemistry not only to my grandfather,” Sarabia said, “but also my terrific chemistry teachers, especially during my freshman year of college.”
Sarabia hopes that her research will assist the scientific community with analysis and, building upon the findings made during the Perseverance mission, possibly pave the way for future human expeditions to the red planet. Raman spectroscopy is just one of the technologies that Perseverance will test to determine the possibility of supporting human presence on Mars. Discoveries made on Mars could be applied to other planets and moons throughout the solar system.
Sarabia plans to continue her work in Raman spectroscopy, while also keeping her eyes on the stars. “Ideally, I would like to continue working with space-based research using Raman spectroscopy,” Sarabia explained. “It would be amazing to find life or signs of life beyond Earth. The implications for something like that would be major for everyone!”