Lee Thompson Research Group

September 2nd 2024
Matheus joins the group
We welcome Matheus to the group as a postdoctoral researcher.
July 29th 2024
Megan presents her work at the American Society for Photobiology meeting
Megan attended the American Society for Photobiology meeting in Chicago, IL, where she presented work on applications of nonorthogonal multiconfigurational self-consistent field theory to study the excited states of chromophores.
July 24th 2024
Lee presents at the Canadian Symposium on Theoretical and Computational Chemistry in Halifax, NS.
Lee attended the CSTCC 2024 meeting in Halifax, NS where he presented the latest developments in nonorthogonal multiconfigurational self-consistent field theory.
June 25th 2024
Lee presents seminar at Indiana University
Lee presented a seminar at Indiana University, while Adam and Peyton presented at a joint group meeting with the Jarrold group and toured the laboratory.
April 30th 2024
Joey joins the research group
We are pleased to welcome Joey Quilliam to the group to start his doctoral studies.
April 16th 2024
Adam reaches doctoral candidacy
Congratulations to Adam for completing his qualifying exam by defending his research proposal titled 'modeling low-kinetic energy electron detachment processes.'
April 12th 2024
Emily collects 2023 George Pack Best Thesis Award
Congratulations to Emily for winning the 2023 George Pack Award for best Chemistry thesis. She presented a seminar at the Graduate Student Awards ceremony (link).
March 20th 2024
Lee and Song present at the ACS Spring national meeting in New Orleans
Lee and Song travelled to New Orleans to present their work in the Spring National Meeting of the ACS.
March 7th 2024
An passes literature seminar
Congratulations to An for passing one of the milestones towards her Ph.D. by passing her literature seminar on partitioning of strongly-correlated many-electron systems.
January 12th 2024
Group publishes paper on nonorthogonal real-time time dependent methods
The group has published work in the Journal of Chemical Physics outlining how nonorthogonal wavefunction models can provide improved simulations of electron dynamics (link).
January 8th 2024
Megan joins the group
We are excited to welcome Megan who joins the group as a postdoctoral researcher.
November 20th 2023
Spancer defends her thesis
Spancer has successfully defended her thesis. Congratulations Spancer! Spancer will be taking a position at Oak Ridge National Laboratory after graduation.
November 17th 2023
Peyton joins the research group
A warm welcome to Peyton Simpson who joins our research group for graduate studies.
October 20th 2023
Group publishes paper on triplet-triplet energy transfer computational models
The group has published a paper in the Journal of Chemical Theory and Computation (link) detailing how nonorthogonal wavefunction theories can be used to determine the mechanism and kinetics of triplet-triple energy transfer processes.
October 1st 2023
Department of Energy funds development of real-time time-dependent nonorthogonal wavefunction theories
The Department of Energy has provided the group with three years of funding totalling $480,000 to develop real-time time-dependent nonorthogonal wavefunction theories in order to understand how laser pulses can be used to control molecular switches.
September 1st 2023
Group recieves funding from Department of Energy
The group has received $439,267 for three years, from a grant totalling $1,256,131, in a collaborative project with Caroline C. Jarrold at Indiana University and Hrant P. Hratchian at University of California, Merced. The goal of the project is to understand the structure and bonding of strongly-correlated lanthanide complexes, which have potential as single molecule magnets among other applications, as revealed through photoelectron spectra including electron-neutral.
August 15 2023
Paper published on systematic study of group 5 and 6 single-site photocatalysts for methane transformation
Clint and Lee are authors on the group's latest study which examines the role of transition metal center on the mechanism and kinetics of photocatalytic methane partial oxidation (link).
May 26 2023
Clint and Lee publish a paper on photocatalytic partial oxidation of methane at single-site vanadium oxide centers embedded in amorphous SiO₂ supports
The group has published work examining the mechanism and kinetics of photocatalytic partial oxidation of methane to form methanol at single-site vanadium oxide centers embedded in amorphous SiO₂ supports (link).
May 19 2023
Lee on sabbatical
Lee will be on sabbatical at Rice University working in the Scuseria group for Summer and Fall 2023.
May 12 2023
Clint and Emily attend graduation ceremony
Congratulations to Emily and Clint who become the first Ph.D. students to graduate from the group!
May 3 2023
Emily is the recipient of the Spring 2023 John M. Houchens Prize and a Graduate Dean's Citation
Congratualtions to Emily for winning the Spring 2023 John M. Houchens Prize for her Ph.D. dissertation being judged to have potential for significant impact on a field, as well as a Graduate Dean's Citation!
April 26 2023
Song defends research proposal
Congratualtions to Song for successfully defending her research proposal. Song has completed the M.S. degree and is now a Ph.D. candidate!
April 24 2023
An, Casandra, Jonathan and Meagan win awards at the undergraduate chemistry graduation ceremony
There was a strong showing from the research group at the undergraduate Chemistry graduation awards. An, Casandra, Jonathan and Meagan all won awards for academic and research excellence. Congratulations!
April 5 2023
Clint defends his thesis
Congratulations to Clint for successfully defending his thesis! Clint will be taking up a position at Chadron State University in the Department of Chemistry and Physics.
April 1 2023
Andrew visits the group from UC Merced
Andrew Bovill, a graduate student from the Hratchian lab at UC Merced, is viting the group in Louisville for a fortnight to learn about programming in MQC and develop some project ideas.
March 30 2023
Lee and Spancer attend American Chemical Society Spring National Meeting in Indianapolis
Spancer and Lee presented their work at the Spring ACS meeting in Indianapolis. Lee described the groups work on modeling energy and electron transfer, while Spancer discussed her work on time-dependent nonorthogonal configuration interaction theory.
February 24 2023
Emily defends her thesis
Congratulations to Emily for successfully defending her thesis! Emily's future plans are a postdoctoral position at the Max Planck Insitute in Mulheim.
January 26 2023
New publication from the group on protonation state controlled electric-field isomerization
A new publication (link) published by the group describes how the protonation state of substituted azobenzene molecules can be used to turn on/off electric field-induced isomerization.
January 9 2023
Casandra and Erin join the group as undergraduate researchers
Welcome to Casandra and Erin, who are joining the group for Spring 2023 to engage in some undergraduate research.
December 21 2022
Group publishes work describing the nonorthogonal active space decomposition method
The group's new publication (link) outlines the development of the nonorthogonal active space decomposition method and its application to strongly correlated molecular systems in which there are multiple correlation mechanisms acting. The importance of the work is that the method can reduce the computational scaling associated with simulating strongly correlated systems.
December 1st 2022
An joins the research group
We are excited to welcome An Tran to the research group. Find out more about An on the People page.
November 7th 2022
Clint receives a dissertation completion award
Congratulations Clint for winning a dissertation completion award for Spring 2023.
October 23 2022
Group publishes work on using difference projected double hybrid density functional theory for charge transfer and Rydberg excitations
The group's new publication (link) explores how well difference projected double hybrid density functional theory describes charge transfer and Rydberg excitations, and the role of exact exchange in controlling the performance of the model.
October 22 2022
Lee presents at SERMACS 2022 in Puerto Rico
Lee attended SERMACS 2022 in Puerto Rico, where he presented recent work from the group.
October 13 2022
Song completes literature seminar
Congratulations Song on completing the literature seminar on complex analysis in electronic structure theory as a requirement for reaching candidacy.
September 22 2022
Adam completes literature seminar
Congratulations Adam on completing the literature seminar on electron dynamics as a requirement for reaching candidacy.
September 2nd 2022
Lee presents research seminar
Lee presented results from the group's work at the University of Louisville Chemistry Department Seminar. It was exciting to be able to present to Department colleagues all the achievements by the group since joining University of Louisville.
August 29th 2022
Jayden joins the group for undergraduate research, Jonathan continues on from the Summer.
Welcome to Jayden who joins the group for undergraduate research. Also, welcome to Jonathan who is joining the group after having been an REU student for ten weeks in the Summer.
August 22nd 2022
The group presents at ACS Chicago
Spancer, Emily and Lee all presented talks at the recent ACS national meeting in Chicago. Lee was honored to be invited to speak in the symposium honoring H. Bernard (Berny) Schlegel.
July 12th 2022
Emily and Lee win student champion awards
Lee and Emily were both very grateful to have receievd student champion awards for the Spring 2022 semester.
July 5th 2022
Emily presents at WATOC 2022
Emily presented both a poster and oral presentation as Lee was unfortunately unable to travel to WATOC. She had a great time meeting new and old friends.
May 16th 2022
Jonathan joins the group as part of a research experience for undergraduates program
A big welcome to Jonathan who is joining the group for ten weeks as part of the Interdisciplinary Multiscale Materials Modeling (I3M) REU program.
May 2nd 2022
Song joins the research group
We are excited to welcome Zihui Song to the research group. Find out more about Song on the People page.
April 26th 2022
Lee wins outstanding graduate mentor award
Lee received the 'Outstanding Graduate Mentor' award at the College of Arts and Sciences Celebration of Excellence.
April 1st 2022
Lee is recipient of a National Science Foundation CAREER award
Lee has received a National Science Foundation Career award, providing 5 years of support with $650,000 funding, to develop nonorthogonal wavefunction techniques and apply them to nonadiabatic processes.
March 31st 2022
Spancer presents research seminar
Spancer successfully presented her research seminar on her work on global elucidation of self-consistent field solutions using stoichastic approaches. The research seminar is a requirement for progress toward the Ph.D. degree, so congratulations Spancer!
February 17th 2022
Emily presents research seminar
Emily successfully presented her research seminar on her work on control of azobenzene isomerization mechanisms and new method developments for studying excited states. The research seminar is a requirement for progress toward the Ph.D. degree, so congratulations Emily!
February 8th 2022
Emily is awarded 2022-2023 Arno Spatola Endowment Fellowship
Emily has been named as this years winner of the Arno Spatola Endowment Fellowship in recognition of her record of accomplishment in her graduate studies up to this point. Congratulations Emily!
February 1st 2022
Lee visits Indiana State University for a seminar
Lee travelled to give a seminar at Indiana State University where had a great time meeting with faculty and students.
December 1st 2021
Adam joins the research group
The research group has grown again. We are very excited to that Adam Kinyua has decided to join our research group for his graduate studies. Take a look at the People tab to find out more about Adam. Welcome Adam!
November 12th 2021
The group presents their research at SERMACS 2021 in Birmingham AL
The research group had a great time visiting Birmingham AL for the SERMACS 2021 conference. It was our first in-person conference since August 2019 so it was nice to reconnect with other research groups. Clint, Emily, Spancer and Lee all gave talks and really enjoyed listening to some excellent science. The group had a fun time meeting people at the graduate recruitment fair.
October 4th 2021
Lee gives a seminar at Murray State University
Lee had an immensely enjoyable visit to Murray State University where, as well as very informative meetings with the faculty, he presented a seminar on the various 'different orbitals for different configurations' methods being developed in the group. Thank you to the Murray State Chemistry Department for the invitation and hospitality.
October 1st 2021
Clint presents his research seminar
Clint successfully presented his research seminar on his work on hydrocarbon conversion at single-site transition metal photocatalysts. The research seminar is a requirement for progress toward the Ph.D. degree, so congratulations Clint!
September 8th 2021
The group publishes an article on the electric field-induced kinetics of thermal isomerization
Two kinetics publications from the group in the same day! The group's new publication (link) explores how the kinetics of azoheteroarene thermal isomerization can be modified using applied electric fields. The work provides insight as to how molecular switches can be modified so as to enhance their electric field response and can be used in field-addressable arrays for energy applications or memory devices.
September 8th 2021
Clint and Lee coauthor an article on kinetics of diphenolic acid formation
Clint and Lee have coauthored a paper (link) in collaboration with the group of Dr. Sathitsuksanoh and the Advanced Renewable Materials group. The article elplores the kinetics and mechanism of phosphotungstic acid catalyzed condensation of levulinic acid to form diphenolic acid. The reaction is important route for conversion of biomass to value added products.
September 1st 2021
Meagan joins the group to do undergraduate research
Welcome to Meagan who has joined the group to do undergraduate research.
June 22nd 2021
Article published on electronic gradients in the nonorthogonal multiconfigurational self-consistent field approach
A new publication (link) from the group has just been published in the Journal of Chemical Physics. The work gives a derivation of the electronic gradient for performing nonorthogonal multiconfigurational self-consistent field calculations. One of the important contributions of the work is that it correctly describes the gradient as an orthogonal determinant basis becomes nonorthogonal, despite the identification of nonanalytical behavior. The importance of the work was demonstrated through applications to avoided crossings and conical intersections.
June 4th 2021
Lee wins "Student Champion" award
Lee has won a "Student Champion" award. The award is student nominated and for faculty and staff the student believes went "above and beyond their duties to provide exceptional or critical support to them." He is very grateful to the student(s) that nominated him.
April 22nd 2021
Group members win yet more awards
Congratulations to both Piper and Irma who won numerous awards at this years Department of Chemistry Undergraduate Honors and Awards event for graduating students. Piper was the recipient of the ACS Analytical Division award and received a special citation for outstanding academic performance for her chemistry GPA. Irma won the ACS Inorganic and Organic Division awards, the American Institute of Chemists outstanding senior in chemistry award, the ACS Louisville Chapter outstanding graduate in chemistry award, a special citation for outstanding academic performance for her chemistry GPA, as well as best honors thesis in Natural Sciences.
April 21st 2021
NSF REU program awarded for I3M
Our group is involved in the Interdisciplinary Multiscale Materials Modeling (I3M) research experience for undergraduates (REU) program which has received funding from the NSF. The program will provide summer research opportunities to undergraduate students. The application deadline is May 3rd. Details and application materials are available at this website.
April 16th 2021
Lee gives seminar at Dalhousie University
Lee rounded out a busy week for the group by giving a seminar at Dalhousie University.
April 15th 2021
The group presents at the Spring 2021 ACS national meeting
The group presented a total of four talks and one poster at the Spring 2021 ACS national meeting.
April 13th 2021
Irma receives the Outstanding University of Louisville Chemistry Graduate Award from the Louisville ACS local section
Irma has won the Outstanding University of Louisville Chemistry Graduate Award from the Louisville ACS local section. She received her award at a ceremony honoring outstanding chemistry students up to K16 in Louisville.
April 1st 2021
Irma wins best college honors thesis project award
Irma has won the best college honors thesis project award in the natural sciences division. Great job Irma!
March 11th 2021
Irma passes undergraduate thesis defense
Congratulations Irma for completing the defense of her undergraduate thesis. Irma's thesis work involved understanding how electric fields can be used to modify the thermal half-lives of molecular switches.
January 13th 2021
Kushal joins group to do undergraduate research
Welcome to Kushal who will be doing research in the group this year.
October 30th 2020
Spancer reaches doctoral candidacy
Well done to Spancer for passing the original research proposal and becoming a doctoral candidate.
August 20th 2020
Lee presents at the virtual ACS meeting
Lee and group members attended the virtual ACS meeting where Lee gave a talk on recent work in the group.
August 18th 2020
Article on projected double-hybrid DFT for vertical excitation energies published
In our new publication (link) we outline the development of difference projected double-hybrid density functional theory for the calculation of excited states. Our tests, using a benchmark set comprising 148 excitation energies, demonstrated that results of similar quality to linear-response coupled cluster methods could be obtained (using CASPT2 as the benchmark), but with lower computational scaling. The work show the important role of each of the different terms in the projected double-hybrid density functional in correcting errors in difference density functional theory.
August 5th 2020
Emily reaches doctoral candidacy
Well done to Emily for passing the original research proposal and becoming a doctoral candidate.
July 29th 2020
Article on basin hopping exploration of SCF solution space published
Our recent work using the basin hopping approach to expore self consistent field (SCF) solution space has been accepted for publication in Journal of Chemical Theory and Computation and is available as a just accepted manuscript (link). Different SCF solutions contain different correlation structures, and so locating solutions and understanding their properties is important to develop subsequent methods that use SCF solutions as references in new ways.
July 19th 2020
Tyler joins the group
The group welcomes Tyler who has joined us for graduate studies.
June 22nd 2020
Clint reaches doctoral candidacy
Well done to Clint for passing the original research proposal and becoming a doctoral candidate.
May 22nd 2020
Piper joins group to do undergraduate research
Welcome to Piper who will be doing research in the group this summer.
May 1st 2020
Irma starts undergraduate research in the group
A warm welcome to Irma who is joining the group to do research this summer.
April 24th 2020
Dane recognised for outstanding academic performance
Dane received a special citation for outstanding academic performance at the undergraduate student awards ceremony for graduating seniors. The award is given to those who obtain a chemistry GPA of 3.5 or higher. Congratuations Dane!
April 14th 2020
Emily's azobenzene electric field response article available as just accepted manuscript
Emily's work exploring the response of azobenzene to applied oriented electric fields is available as a just accepted manuscript (link). The work illustrates that the topology of the branching space around the S₀/S₁ conical intersection is dramatically altered under applied fields, that electric fields cause minima in the potential energy surface that are not present in field-free conditions, as well as demonstrating that the weak field response may be different to the response under strong fields due to strong-field dipole inversion effects.
January 21st 2020
Dane joins group to do undergraduate research
Welcome to Dane who has joined the group as an undergraduate researcher.
December 13th 2019
Book chapter on electronic structure of single-site metal photocatalysts supported on silica released
Our work examining the excited state electronic structure of single-site vandium oxide photocatalysts supported on mesoporous silica has been published demonstrating how the metal center mediates spin-crossover and so prevents charge recombination to allow chemical reactions with adsorbed species (link).
December 3rd 2019
Paper published on approximate projection calculations of spin-crossover gaps and J-coupling constants
Lee coauthors article demonstrating the utility of approximate projection schemes in computing J-coupling constants and spin-crossover gaps of transition metal complexes (link).
September 30th 2019
Lanthanide-hydroxide study published
Lee is an author on structure and bonding study of lanthanide hydroxides suggesting such bonds are best described as covalent triple bonds (link).
September 6th 2019
Spancer completes literature seminar
Congratulations Spancer on completing the literature seminar on global optimization algorithms as a requirement for reaching candidacy.
August 28th 2019
The group presents at the 2019 ACS Fall national meeting in San Diego
Andrew and Lee both gave talks on the group's recent work at the 2019 ACS Fall meeting in San Diego.
May 19th 2019
The group presents at SETCA 2019
The group had a great time meeting other theoretical chemists from across the south east USA. Lee presented an invited talk while the other group members all presented posters.
May 13th 2019
Demos wins at the Kentucky Regional Science Fair
Congratulations to Demos who presented his work at the Kentucky Regional Science Fair and won 3rd place in chemistry, the Amazon Innovation Award, and a place at the Intel International Science and Engineering Fair to be held in Phoenix, AZ!
April 5th 2019
Lee presents research seminar
Lee presented results from the group's work in the last 18 months at the University of Louisville Chemical Engineering Department Seminar.
April 2nd 2019
Emily gives literature seminar
Emily gave a great presentation on the interaction of electric fields with molecules and took another step on the path to candidacy. Congratulations Emily!!
March 29th 2019
Lee presents research seminar
Lee presented results from the group's work in the last 18 months at the University of Louisville Physics Department Seminar.
March 18th 2019
Work on the cover of ChemPhysChem
Our work on the kinetics of aminooxy compounds is on the cover of ChemPhysChem. Read the article here.
February 6th 2019
Clint publishes work on aminooxy reaction kinetics
Clint and Lee published an article in collarboration with the Nantz and Fu groups in ChemPhysChem detailing the kinetics of aminooxy compounds (link).
January 31st 2019
Clint presents literature seminar
Clint presented a literature seminar on synergistic experimental and theoretical efforts to determine U parameters in DFT+U. Passing the literature seminar is a requirement on the path to candidacy so well done Clint!
December 20th 2018
Lee publishes paper on approximate projection models
Lee published a paper in Molecular Physics exploring the behavior of approximate projection models (link).
November 21st 2018
Lee publishes paper on global searches of SCF solution space
Lee published a paper in Journal of Chemical Physics exploring how multiple electronic struture solutions can be identified for independent particle models (link).
October 26th 2018
The group receives funds from the American Chemical Society Petroleum Research Fund
We are grateful to the American Chemical Society Petroleum Research Fund for support our work on elucidation and design of metallophotocatalytic pathways for partial oxidation of methane.
October 19th 2018
Spancer becomes an official member of the research group
A warm welome to Spancer who will be working on her graduate studies in our research group.
September 12th 2018
Emily becomes the group's newest member
The group has expanded once again with Emily joining the group for graduate studies. Welcome Emily!
August 23rd 2018
Lee presents at Boston ACS Fall 2018 meeting
Lee presented the groups work from the previous year at the Boston ACS Fall 2018 conference.
July 23rd 2018
Lee publishes paper in collaboration with Hammond and Correia groups
Lee published a paper in Advanced Synthesis & Catalysis examining the mechanism of non-covalent directed enantioselective Heck desymmetrization (link).
June 1st 2018
The group receives a Research II grant from the University of Louisville
We are grateful to the University of Louisville Office for Research and Innovation for providing the group with funds from a Research II award.
April 16th 2018
Lee presents at school outreach event
Lee attended an outreach workshop with Prof. Ramenzanipour and Prof. Handa at Central High School, helping students understand why chemistry is important and inspiring the next generation of researchers!
March 19th 2018
Welcome to the group Andrew
A big welcome to Andrew who takes up a postdoctoral researcher position with us.
January 12th 2018
Clint joins the group
The group has a new graduate student. Welcome to the group Clint!
December 7th 2017
New office installed
Our new office equipment has been installed. You can view photos on the gallery page.
September 26th 2017
Lee presenting at SERMACS 2017
Lee will be presenting on November 9th at the Contemporary Computational Chemistry Symposium being held at SERMACS 2017 in Charlotte.
September 26th 2017
Postdoctoral position available
We are looking to hire a postdoctoral research associate. For details, please see our advertisment (link).
August 25th 2017
Website in development
The website is up! It is still in development so check back soon for more updates.