- 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 Intersiciplinary 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.