The Ole Miss Physical chemistry Research Program seeks applicants for a summer Research Experience for Undergraduates (REU) program funded by CHE-1156713, CHE-1460568, CHE-1757888 and CHE-2150352. Ten non-University of Mississippi students who have completed their freshman year of college and who have not yet graduated can participate fully in the Ole Miss Physical Chemistry Research Program activities and work on a research project under the direction of a faculty advisor. Student participants will receive a $6,000 stipend, a housing and meal plan for ten weeks, and travel assistance. Undergraduate student participants must be citizens or permanent residents of the United States or its possessions. For more information, contact program director Dr. Nathan I. Hammer at nhammer@olemiss.edu. Click on "Faculty" on the menu bar for a list of participating faculty and click on "Example Research Projects" to the right for example research projects.
The Hammer Research Group studies the fundamental physical properties of interacting biologically-relevant building blocks and newly-developed nanoscale molecular systems using laser-based vibrational and electronic spectroscopies. Their central goal is to help model these complex systems through comparison of experimental spectroscopic observables to the results of theoretical predictions. To accomplish this goal, members of the Hammer Research Group work closely with theoretical and synthetic collaborators in the design and study of these systems. REU students will work alongside Prof. Hammer and his current graduate and undergraduate students in established NSF-funded research areas but will have their own unique projects to be completed by the end of the summer. Each summer, one student will study the fundamental spectroscopic properties of an important biological building block interacting with water and the other student will study the fundamental properties of newly-developed materials that either have unique emissive or architectural properties. Both projects will be collaborative in nature with computational mentoring from either co-PI Prof. Gregory Tschumper or senior personnel Prof. Robert Doerksen. In the first project, the student will employ Raman and SERS spectroscopies to study a biological building block or biologically relevant small molecule (we have been studying TMAO and pyrimidine most recently) and its interactions with water (as shown in the figure) or other solvents. This student will then simulate the properties of the interacting system and its vibrational frequencies using the quantum mechanical packages learned as part of the REU program. In the second project, the student will study the photophysical properties of newly-developed emissive materials using laser-based Raman, fluorescence, and single molecule spectroscopies. As in the first project, the student will compare their experimental results to theoretical predictions. Prof. Hammer is currently working with a number of synthetic collaborators, including senior personnel Prof. T. Keith Hollis, Prof. Daniell Mattern (Ole Miss), Prof. Gary Gray (University of Alabama-Birmingham), and Prof. Hemali Rathnayake (Western Kentucky University). The specific system under study will change year to year. These two projects have proven to be extremely successful for researchers over the past three years in the Hammer Research Group with a number of resulting publications, including two with undergraduates appearing as first author. Both students will receive laser safety training and will be under the direct supervision of Prof. Hammer.
Undergraduate research projects in the Tschumper Research Group focus on the computational and theoretical characterization of molecular clusters held together by weak noncovalent interactions (e.g., hydrogen bonding, π-type interactions, dispersion forces). These interactions are significant in almost every area of the physical and biological sciences, playing key roles in everything from solvation to the physical, chemical, and electronic properties of solid state materials. The Tschumper Group has recently identified several new prototypes for π-stacking interactions. Some of these are shown in the figure below. While the homogeneous dimers of these prototypes have been exhaustively studied, larger clusters of these prototypes need to be examined as well as their interactions with other molecules (i.e., heterogeneous clusters). Prof. Tschumper will host REU students in his laboratories to study these larger clusters with cutting edge quantum mechanical techniques. These projects will provide new insight into the chemical physics of these important systems by, for example, performing a detailed characterization (including molecular properties) with high-accuracy electronic structure techniques. REU researchers will gain hands-on experience with sophisticated electronic structure software packages (ACES, Gaussian, Molpro, MPQC, NWChem, etc.) in the high-performance computing environment at MCSR on the UM campus. Students participating in this REU research program will directly apply the fundamentals of quantum chemistry, computer programming, linux/UNIX, and high-performance computing operating system learned during the program lectures and workshops.
Undergraduate students working with Dr. Fortenberry and his group will get the opportunity to explore molecular structures uncommon under terrestrial conditions and compute accurate spectral data for their detection in support of the Stratospheric Observatory for Infrared Astronomy or the upcoming James Webb Space Telescope. Most of the carbon in the Universe is either tied up in carbon monoxide or polycyclic aromatic hydrocarbons (PAHs). Hence, the rest of the astrochemists’ periodic table is providing motivation for exploration of molecules rarely examined previously or those that are completely new to science. These can include noble gas molecules from potentially the age of the Universe before stars formed; inorganic species that may be constituents of larger crystals and rocks showing up during the formation or destruction of rocky planets; radicals, anions, or cations that are perpetuated in cold molecular clouds; or even PAHs present in nearly every astrophysical region. Once viable molecular candidates are chosen from these sets, accurate anharmonic vibrational frequencies and spectroscopic constants are computed such that observatories can examine the heavens for their possible existence.
The Davis Research Group theoretically studies the inclusion of trans double bonds in small ring hydrocarbons. This interesting and important area of research relates directly to energy storage through bond strain. Although a trans double bond was postulated to exist in cyclohexadiene as an intermediate minimum on the potential energy surface for the thermal isomerization of dihydrobenzvalene the Davis Group was the first to publish computational evidence of the existence of (E,Z)-1,3-cyclohexadiene. The Davis Group is currently working on tuning the activation barrier for the trans double bond rotation by including heteroatoms and/or substituents on the double bond carbons such as shown in the figure below. Prof. Davis will host REU students in his laboratories to study strained cyclic molecules containing a variety of heteroatoms. For six and seven membered hydrocarbon rings, the activation barriers in these systems are calculated to be 2.8 and 19.6 kcal/mol, respectively. Although the trans double bond rotation barrier for the seven membered ring is 20 kcal/mol, a second reaction channel exists for the formation of bicyclo[3.2.0]hept-6-ene which has a barrier of only 12.0 kcal/mol. Therefore, the formation of the bicyclo[3.2.0]hept-6-ene is strongly favored over double bond rotation for (E,Z)-1,3-cycloheptadiene. The REU students will add heteroatoms and electron donating/withdrawing substituents to tune two barriers so that double bond rotation is favored. The Davis Group is also exploring a photolytic pathway from the (Z,Z)-1,3-cycloheptadiene to the strained (E,Z)-1,3-cycloheptadiene. A thermal pathway for double bond rotation would be favored while a photolytic pathway for the reverse reaction could be used to reform the trans double bond. The ultimate goal of the Davis Group is to find a thermal/photolytic couple for the storage of solar energy. The REU students each summer will perform ab intio calculations to determine the relative energies, activation barriers, and reaction channels available to the various strained trans double bond rings moieties. Multiconfigurational methods are necessary to correctly describe the rotation of the trans double bond since the transition state has strong singlet biradical character. Thus, the undergraduate student each summer will be exposed to an important method for computational chemistry, one that is not routinely taught in computational labs.
The Wadkins Research Group studies the structures and properties of large biologically relevant molecules both theoretically and experimentally. One long-term project involves modeling the structure of novel nanomaterial/RNA complexes that incorporate novel RAFT polymers. This is a collaborative project involving faculty members from three universities (Ole Miss, University of Mississippi Medical Center in Jackson, and the University of Southern Mississippi). These new hybrid nanomaterials developed at USM have been shown to have the requisite properties necessary for cell delivery. Prof. Wadkins will host one REU student in his laboratories per summer to study the properties of these new nanomaterials theoretically. The entire research project is directed at mediating the strength of copolymer/siRNA complexes in order to enhance siRNA release within the cell and eventually lead to superior gene knockdown. The experimental data generated is being utilized to develop computational models and methods for this new class of nanomaterial. Developing models of this system is challenging because the RNA itself is extremely large, and a single RAFT polymer has thousands of atoms as well. To make the modeling problem computationally feasible, the Wadkins Group is employing a technique referred to as “coarse-graining” to reduce the all-atom models to smaller, more tractable models as illustrated in the figure below. The Wadkins Group has already developed the coarse-grain model for the siRNA and the all-atom model of a polymer is now working on coarse-graining the carrier polymer. However, the carrier polymers are not homogeneous in composition, and hence statistical distribution simulations are being performed with the RAFT polymers to determine how the heterogeneity of the polymers affects siRNA binding and release. The REU student each summer will analyze computationally how differing polymer compositions result in different RAFT polymer structures, and how each of these interact with siRNA. In future years, the composition of the nanomaterials will evolve with new synthetic developments at USM.
The Doerksen Research Group uses computational methods to study natural products. New natural product molecules often are highly flexible (many rotatable single bonds) and generally contain asymmetric carbons. It can be difficult to determine the absolute configuration (AC) of such a molecule; yet it is important to do so since the AC defines the molecule precisely, and hence is useful for identification, in planning for total synthesis of the molecule, and for understanding the mechanism of action of the molecule as it interacts with chiral protein targets. X-ray crystallography can be used to help determine the AC, but it is often impossible to crystallize the molecule. Methods that involve degradation of the molecule, such as the use of Mosher’s ester, are not generally applicable because typically novel natural product molecules are available in miniscule quantities of a few milligrams at most. A solution is to combine spectroscopic analysis of the molecule with accurate ab initio calculations of properties of the molecule that define the response of a molecule to applied polarized light. The optical rotation (OR) and electronic or vibrational circular dichroism (ECD or VCD) experimental data for the natural product can be compared to the calculated data for one or more particular diastereomers of the natural product in order to aid assignment of the AC. Students in Prof. Doerksen’s research group will learn how to do ab initio calculations (as part of the REU training) and perform calculations, including conformational search, to assist the assignment of the absolute configuration for one or more novel natural product molecules discovered by Doerksen’s collaborators in the National Center for Natural Products Research (NCNPR). Such efforts in the Doerksen lab have led to a series of recent papers on AC assignment.
REU students joining the Delcamp Group will employ physical organic chemistry concepts in order to develop and use novel organic electronic building blocks for solar energy applications. Our targeted solar energy technology will be dye-sensitized solar cells (DSCs) which have shown energy conversion efficiencies of >10% for all organic dyes and are a promising technology based on cost versus performance analysis when compared with commercially available silicon solar panels. Currently, nearly all organic-based DSCs utilize only the ultraviolet and visible range of the spectrum. To improve DSC technology further, we are focused on designing new organic dye molecules which extend the sunlight power conversion window into the near-IR (NIR) region of the solar spectrum while precisely controlling the dye energetic properties. Students joining my group for summer research will have the opportunity to learn a variety of synthetic organic techniques, fundamental physical organic principles behind organic dye design, and employ a variety of characterization techniques once dye molecules have been synthesized. Students will learn how to construct a valuable energy level diagram for dyes synthesized based on the data collected. Importantly, many of the techniques we use to characterize these materials are frequently used throughout organic chemistry and include NMR, UV-Vis spectroscopy, cyclic voltammetry, and IR spectroscopy. These are all excellent techniques students may add to their organic chemistry resume, which will help prepare them for a multitude of potential career paths.
Inspired by hydrogenase and CO-dehydrogenase enzymes the Chakraborty Research Group develops artificial metalloenzymes for electrocatalytic hydrogen evolution and CO2 reduction. Metalloenzymes represent some of the best known inorganic catalysts in nature, catalyzing difficult reactions with exceptional efficiency and selectivity. Employing rational protein design and synthetic inorganic chemistry, the selectivity of protein scaffolds is merged with the versatility of inorganic catalysts to design unique biocatalysts for selective and efficient transformations relevant to alternate energy. REU students in this project will gain experience in a wide range of chemistry skills including rational protein design, inorganic synthesis, protein expression and purification, conjugation chemistry, chromatography, UV-visible spectroscopy, circular dichroism spectroscopy, electrochemistry, and catalysis.
The Ritchie Research Group studies ionic conductivity in H+ ion conducting Fuel Cell electrolytes. Finding new polymeric fuel cell electrolytes is critical to commercializing fuel cells, especially with electrolytes that can conduct H+ ions at temperatures above 120°C. They are currently working to understand how the structure of polymer electrolytes affect the movement of H+ ions (i.e. the mechanism of ionic transport) in the polymer. REU students will synthesize new polymers, use electrochemical techniques to measure their ionic conductivity and the activation barrier to ionic conductivity, and use polymer characterization and rheometry techniques to measure viscosity as a function of the free volume of the polymers. They will also make different high free volume siloxane POSS Cubes with different polymer "tails" to see how the free volume in the tails affect the ionic transport properties. POSS cubes are a well-defined structure that makes comparison between polymers with different side chains easier. Students will prepare PEG-based and PPG-based (polymer)8T8 POSS cube polymers.
The Watkins Research Group strives to increase mechanistic understanding and establish design guidelines for organic electronic materials by synthesizing and characterizing novel building blocks for semiconducting materials. Conjugated organic materials are of great interest because of their applications in optoelectronic devices, such as organic light-emitting diodes (OLEDs), organic field-effect transistors (OFETs), and organic photovoltaics (OPV). Compared with inorganic semiconductor materials, organic materials offer a less expensive alternative which is also safer for the environment. Thiophene containing molecules are the most commonly used organic materials because of their superior electronic properties. However, oligothiophenes tend to suffer from low solubility and inefficient luminescence. Recently, studies have emerged focusing on their close analogues, oligofurans. Furans are more susceptible to decomposition, though. This relative instability can be overcome by the incorporation of thiophenes to form fused and alternating hybrid systems; thus, reducing the decomposition of the furan. The objective of this research is to examine the structure-property relationship within furan containing hybrid pi-systems designed for organic electronic devices. An example synthesis is depicted in the figure. The Watkins Group collaborates closely with Hammer to characterize the photophysical properties of the molecules by a combination of spectroscopic techniques, including UV-vis, Raman, and fluorescence spectroscopies and with Tschumper for computational modeling. These collaborations are advantageous in guiding the modularity of molecular design and synthesis. REU students will not only learn synthetic schemes but also investigate the experimental and theoretical properties of synthesized derivatives.
Research in the Dass Group focuses on gold nanomolecules, which are ultra-small < 3-nm molecular gold nanoparticles. REU students will work on cutting edge nanocluster research, will obtain hands-on research experience in synthesis, and will gain experience in a variety of physical techniques including using a MALDI / ESI mass spectrometer, optical spectroscopy, and electrochemistry. Research in the Dass group is summarized by the figure. REU projects involve optical spectroscopic (at RT and 77 K) studies, electrochemical studies, crystal structure-physical property correlations61, and physic-chemical properties of inorganic materials, including metal nanoclusters.
The Pedigo Research Group uses biophysical techniques to study the molecular components that drive the formation of cadherin dimers. Cadherins are calcium-dependent cell adhesion proteins that are the major transmembrane component of adherens junctions. They are transmembrane proteins that form a strand-swapped dimeric structure with identical proteins on adjacent cells. While the structure of the strand-swapped dimer is known, little is known about the kinetics and thermodynamics of the protein-protein interactions that govern the dynamics of adherens junctions. REU students working in the Pedigo Group will study different aspects of cadherin dimerization that could include the kinetics of dimerization of neural- (N-) cadherin (see figure), species dependent differences in placental cadherin, or different paradigms for the kinetics of dimerization. For example, recent focus in the literature has been on a key sequence element that is necessary for rapid exchange between monomer and dimer in classical cadherins. The Pedigo Group has shown that this sequence element is not applicable to kinetics of N-cadherin and is currently testing several hypotheses for sequence and structural determinants for rapid dimerization kinetics. They are using chromatographic and stopped-flow fluorescence to study dimer disassembly in a family of mutants that will test specific hypotheses. The primary purpose of these studies is to start a dialog on the kinetics of dimerization that is based in biophysics rather than structure.
Chemistry in the Jurss Research Group focuses on developing and understanding new earth-abundant catalysts for reactions relevant to global energy concerns. The best candidate for creating a sustainable, carbon-neutral energy economy is sunlight. Artificial photosynthesis aims to store solar energy in the chemical bonds of energy-rich fossil fuel surrogates, such as molecular hydrogen and methane, by coupling water oxidation to reductive half reactions (i.e. carbon dioxide reduction). In this context, high-valent iron-oxo species are potent oxidants in chemistry and biology for a variety of reactions, including oxidation of water and hydrocarbons. The vast majority of synthetic Fe(IV)-oxo systems possess low-spin ground states produced by harsh oxidants (Ce(IV), iodosobenzene, etc), whereas natural systems generate more reactive high-spin Fe(IV)-oxos with mild oxidants (molecular oxygen, hydrogen peroxide). Indeed, only five synthetic high-spin Fe(IV)-oxo complexes have been reported, all of which suffer from poor stability and sluggish reactivity. REU students in the Jurss Lab will engage in an interdisciplinary effort to develop novel Fe-oxo catalysts for water oxidation with oxidatively-stable ligands that enforce geometries that favor high-spin electronic states to overcome these limitations (see figure). Electrochemistry and a suite of spectroscopic techniques (XRD, UV-Vis vs time, FTIR, Raman) in collaboration with Dass and Hammer will be employed to study the electronic structure of these systems and to elucidate reaction mechanisms.
REU 2013 Students Funded by CHE-1156713
REU 2014 Students Funded by CHE-1156713
REU 2015 Students Funded by CHE-1156713
REU 2016 Students
REU 2017 Students
External REU 2018 Students
External REU 2019 Students
2021 REU Students
2022 REU Students
2022 Internal UM REU Students
External REU 2023 Students
My time at the Ole Miss Research Experience for Undergraduates was highly rewarding in that I got the opportunity to work on a project which interested me and was able to learn about the world of chemistry research. Even though the experience is designed for and is most helpful for those who are pursuing a graduate degree in chemistry and a career in research, being able to spend the summer working full-time under the direction of a professor and being involved in the research process is an experience that will serve a student interested in a career in science in general extremely well, regardless of what specific discipline the student wants to pursue, or whether the student intends to pursue a career in academic research at all – the skills that are learned from being involved in the research process, such as teamwork, discipline, resilience, attention to detail, critical thinking, and analysis will prove to be useful in a variety of careers that involve science. I was extremely fortunate to have this opportunity, and I would like to thank all of the professors in the Department of Chemistry at Ole Miss, especially Dr. Hammer, the director of this program, and Dr. Wadkins, my advisor who has guided me through the project that I did, for making the REU possible.
I came to Ole Miss with absolutely no chemistry research experience. Although I had greatly enjoyed my classes and laboratory activities at my parent university, we lacked many of the resources needed to conduct meaningful scientific research. I knew that applying my chemical knowledge to real world problems would be significantly more rewarding than memorizing facts from textbooks. Even then, I underestimated the impact of my summer at the University of Mississippi. My Ole Miss REU gifted me the opportunity to interact with several of the brightest minds in biochemistry and pharmacology while simultaneously surrounding me with young adults who are likewise interested in impacting their community through scientific inquiry. Moreover, I can't imagine working with a nicer group of people; the faculty and student researchers are so genuinely kind and encouraging. As an external research student, I never felt like an outsider, and I loved it. I left a little piece of my heart in Oxford, and I now have a better understanding of how exciting a career in research can be.
At the beginning of this summer, I didn't know what to expect- it was going to be my first time going to the South, and I wasn't sure how my experience would go at all, and if I would enjoy my summer at all. Now, I can safely say that I'm so glad that I participated in the Ole Miss PChem REU because the students and faculty made my first Southern experience one to remember. Not only was I able to learn a lot from the research that I did, but I was also able to make friends that I know I will keep in contact with for a while!
Ole Miss REU program was the highlight of my summer. Not only did I learn important technical skills in the lab, I was able to form relationships with other scientists. The program also provided fun activities for us to all bond over and have an awesome time.
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Welcome to Summer Chemistry Research at the University of Mississippi
The Ole Miss Physical Chemistry Summer Research Program is supported by an NSF Research Experiences for Undergraduates (REU) site (CHE-1156713, CHE-1460568, CHE-1757888, and CHE-2150352), the NSF Experimental Program to Stimulate Competitive Research (EPSCoR), including EPSCoR Track 2 (OIA-1539035) and Track 1 (EPS-0132618, EPS-0903787, and OIA-1757220) awards, and single investigator awards, including NSF CHE-0955550, CHE-0957317, CHE-1455167, CHE-1664998, CHE-1954922 and various NASA and NIH awards. The goals of the program are to:
1. Offer directed research opportunities during the summer to undergraduate students.
2. Provide training in the form of lectures and mini-courses from the faculty.
3. Offer opportunities for students to
learn how design, synthesis, and characterization work together.
4. Allow students (high school, undergraduate, and graduate) to present research talks (20 to 40 min) to a large (50+) peer audience.
5. Develop a student cohort through social activities to help promote
chemistry as a viable career option for undergraduate students.
For more information, click on "NSF REU Site" on the Menu above.
#NSFfunded #NSFREU
Monday | Tuesday | Wednesday | Thursday | Friday |
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May 15 |
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18 REU Students Arrive Check into Residence Hall, Pick up ID, Get Parking Pass
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19 Meet in Coulter Hall Room 211 at 9:50am Apropriate Behavior Training in Coulter 211 at 10:00am Social Activity |
22 2023 Mid-South Biophysics Symposium Lecture by Prof. Eric Van Dornshuld (Mississippi State) |
23 Lecture by Prof. Ryan Fortenberry |
24 Lecture by Prof. Dan Mattern |
25 Social Activity
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26 Lecture by Prof. Gregory Tschumper |
29 Memorial Day |
30
Lecture by Prof. Ryan Fortenberry |
31 Lecture by Prof. Maurice Eftink |
June 1 Lecture by Prof. Eden Tanner Social Activity |
2 |
5 |
6 Lecture by Prof. Robert Doerksen | 7 Lecture by Prof. Jonah Jurss |
8 Social Activity |
9 |
12 |
13 Lecture by Prof. Joshua Sharp Nature Hike |
14 Lecture by Prof. Steven Davis |
15
Lecture by Prof. Kensha Clark Social Activity
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16
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19
Juneteenth |
20
Lecture by Prof. Jim Cizdziel
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21
Lecture by Prof. Jason Ritchie |
22
Social Activity |
23
Outreach Activity |
26 Social Activity |
27 |
28 Personal Statement Workshop |
29 Lecture by Prof. Nikki Reinemann Social Activity |
30
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July 3 Lecture by Prof. Saumen Chakraborty |
4 Fourth of July Fireworks |
5 Lecture by Prof. Randy Wadkins |
6 Lecture by Prof. Ryan Fortenberry Social Activity |
7 |
10 Overview of Grad School and Graduate Student Panel |
11
REU DEIR Workshop | 12
fs TAS Workshop (Coulter 211) 10:00 am - 11:00 am - Fundamentals of Spectroscopy, Electronic States, & Light Sources 11:00 am - 12:00 pm - Intro to Transient Absorption and Applications to Conjugated Polymers
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13 fs TAS Workshop (Coulkter 211) 10:00 am - 11:00 am - Optics 101 11:00 am - 12:00 pm - An Intro to Second-order Nonlinear Spectroscopy |
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SATURDAY 9:00am |
17
Lecture by Prof. Vignesh Sundaresan |
18 Student Presentations Lecture by Madeline Thomas Lecture by Numa Maryam Lecture by Chris Sehring Lecture by Irene Bishop Lecture by Taylor Cole Lecture by Akira Demmera End of Summer Collaboration Workshop |
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Student Presentations Lecture by Sarah Clouse Lecture by Bryson Anderson Lecture by Remy Cron Lecture by Zori Jackson Lecture by Skylar Nichols Lecture by Joshua Paul Lecture by Jon Dotson |
20 Student Presentations Lecture by Grace Liles Lecture by Whitney S. Jones Lecture by Taylor Gregory Lecture by Deauntaye Jones Summer Program Group Pictures Social Activity
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21
Student Presentations Lecture by Eddie Heinen Lecture by Garrett Hidalgo Lecture by Abigail Haskew Lecture by Noella Tantine Lecture by Amandeep Kaur Lecture by Dallas Ford Lecture by Shreya Madhav |
24
Student Presentations Lecture by Abigail Hartline Lecture by Ethan Jarrett Lecture by Jaylon Everett Lecture by Ava d'Auvergne Lecture by Noah Garrett | 25 REU ENDS STUDENTS TRAVEL HOME |
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M. E. VanLandingham, R. A. Heintz, C. S. Kariyawasam, D. S. Darlington, C. M. Chism, S. X. Edgecomb, A. Roberts, J. Marzette, N. C. Fitzkee, E. E. L. Tanner, “Ionic Liquid-Modified Nanoparticles as Potential Mucus Modulators for Nasal Drug Delivery,” ACS Applied Nano Materials (2023). (NSF OIA-1757888)
C. Curiac, E. C. Lambert, L. A. Hunt, M. Roberts, A. LaMore, A. Peddapuram, H. Cheema, N. I. Hammer, and J. H. Delcamp, “Increasing Photoinduced Interfacial Charge Separation Lifetime Through Control of Twist Angle at the Donor Region of Carbazole-Based Dyes,” Journal of Physical Chemistry C (2023). DOI: 10.1021/acs.jpcc.3c04735 (NSF OIA-1757888)
L. N. Olive, E. V. Dornshuld, H. F. Schaefer III, and G. S. Tschumper, “Competition between Solvent···Solvent and Solvent···Solute Interactions in the Microhydration of the Tetrafluoroborate Anion, BF4–(H2O)n=1,2,3,4,” Journal of Physical Chemistry A, 127, 8806–8820 (2023). DOI: 10.1021/acs.jpca.3c04014 (CHE-1757888)
W. E. Meador, N. P. Liyanage, J. Watson, K. Groenhout, and J. H. Delcamp, “Panchromatic NIR-Absorbing Sensitizers with a Thienopyrazine Auxiliary Acceptor for Dye-Sensitized Solar Cells,” Applied Energy Materials, 6, 5416–5428 (2023). DOI: 10.1021/acsaem.3c00519 (CHE-1757888)
O. G. Haney, B. R. Westbrook, T. J. Santaloci, and R. C. Fortenberry, “Red-Shifting the Excitation Energy of Carbonic Acid Clusters Via Nonminimum Structures,” Journal of Physical Chemistry A, 127, 489–494 (2023). DOI: 10.1021/acs.jpca.2c07589 (CHE-1757888)
M. A. Perkins and G. S. Tschumper, “Characterization of Competing Halogen- and Hydrogen-Bonding Motifs in Simple Mixed Dimers of HCN and HX (X = F, Cl, Br, and I),” Journal of Physical Chemistry A, 126, 3688–3695 (2022). DOI: 10.1021/acs.jpca.2c02041 (CHE-1757888)
D. Nugegoda, S. Bhattacharya, L. A. Hunt, S. J. Schwartz, Z. H. Turner, N. I. Hammer, J. W. Jurss, and J. H,. Delcamp, “Designing Self-Assembled Dye–Redox Shuttle Systems via Interfacial π-Stacking in Dye-Sensitized Solar Cells for Enhanced Low Light Power Conversion,” Energy & Fuels, 36, 7075 (2022). DOI: 10.1021/acs.energyfuels.2c00633 (CHE-1757888)
C. M. Sehring, C. Z. Palmer, B. R. Westbrook, and R. C. Fortenberry, “The spectral features and detectability of small, cyclic silicon carbide clusters,” Frontiers Astronomy and Space Sciences, 9, 1074879 (2022). DOI: 10.3389/fspas.2022.1074879 (CHE-1757888)
M. E. Strauss, T. J. Santaloci, and R. C. Fortenberry, “Valence-, Dipole- and Quadropole-Bound Electronically Excited States of Closed-Shell Anions Formed by Deprotonation of Cyano- and Ethynyl-Disubstituted Polycyclic Aromatic Hydrocarbons,” Chemistry, 4, 42-56 (2022). DOI: 10.3390/chemistry4010004 (CHE-1757888)
D. Grosselin and R. C. Fortenberry, “Formation of Magnesium and Aluminum Oxides from Water and Metal Hydrides: Creation of the Smallest Ruby,” ACS Earth and Space Chemistry, 6, 18-24 (2021). DOI:10.1021/acsearthspacechem.1c00324 (CHE-1757888)
T. J. Santaloci, M. E. Strauss, and R. C. Fortenberry, “Electronically Excited States of Potential Interstellar, Anionic Building Blocks for Astrobiological Nucleic Acids,” Fronteirs in Astronomoy and Space Sciences, 8, 777107 (2021). DOI:10.3389/fspas.2021.777107 (CHE-1757888)
K. N. Poland, C. Z. Palmer, A. Chard, S. R. Davis, and R. C. Fortenberry, “On the Formation and Spectral Signatures of Magnesacyclopropene (c-MgC2H2),” Journal of Molecular Spectroscopy, 382, 111514 (2021). DOI:10.1016/j.jms.2021.111514 (CHE-1757888)
K. R. Barlow, S. M. Goodlett, S. N. Arradondo and G.S. Tschumper, “Fundamental vibrational frequencies of isolated 2-phosphaethynolate and 2-phosphaethynthiolate anions: OCP− and SCP−,” Molecular Physics, e1967495 (2021). DOI: 10.1080/00268976.2021.1967495 (CHE-1757888)
V. K. Shankar, A. Police, P. Pandey, Z. G. Cuny, M. A. Repka, R. J. Doerksen, and S. N. Murthy, “
Optimization of sulfobutyl-ether-β-cyclodextrin levels in oral formulations to enhance progesterone bioavailability,” International Journal of Pharmaceutics 596, 120212 (2021). DOI: 10.1016/j.ijpharm.2021.120212 (CHE-1460568)
H. Shirley, T. M. Sexton, N. P. Liyanage, C. Z. Palmer, L. E. McNamara, N. I. Hammer, G. S. Tschumper, and J. H. Delcamp,“
Effect of “X” Ligands on the Photocatalytic Reduction of CO2 to CO with Re(pyridylNHC-CF3)(CO)3X Complexes, ” European Journal of Inorganic Chemistry, 1844-1851 (2020). DOI: 10.1002/ejic.202000283 (CHE-1757888)
N. Inostroza-Pino, Z. Palmer, T. J. Lee, and R. C.Fortenberry,“
Theoretical rovibrational characterization of the cis/trans-HCSH and H2SC isomers of the known interstellar molecule thioformaldehyde, ” Journal of Molecular Spectroscopy, 369 (2020). DOI: 10.1016/j.jms.2020.111273 (CHE-1757888)
J. Dallas, A. Flint, and R. C. Fortenberry,“
Solvation of HeH+ in neon atoms: Proton-bound complexes of mixed He and Ne, ” Chemical Physics 439, 110927 (2020). DOI: 10.1016/j.chemphys.2020.110927 (CHE-1757888)
T. Sexton, W. Van Benschoten, and G. S. Tschumper, “
Dissociation energy of the HCN⋯HF dimer,” Chemical Physics Letters 748, 137382 (2020). DOI: 10.1016/j.cplett.2020.137382 (CHE-1460568)
A. L. Duddupudi, P. Pandey. H. Vo, C. L. Welsh, R. J. Doerksen, and G. D. Cuny, “
Hypervalent Iodine Mediated Oxidative Cyclization of Acrylamide N-Carbamates to 5,5-Disubstituted Oxazolidine-2,4-diones,” Journal of Organic Chemistry 85, 7549–7557 (2020). DOI: 10.1021/acs.joc.0c00581 (CHE-1460568 & CHE-1757888)
R. C. Fortenberry1, T. Trabelsi, B. R. Westbrook, W. A. Del Rio, and J. S. Francisco, “
Molecular oxygen generation from the reaction of water cations with oxygen atoms,” The Journal of Chemical Physics (2019). DOI: 10.1063/1.5102073 (CHE-1460568)
J. Liu, P. Pandey, X. Wang, K. Adams, X. Qi, J. Chen, H. Sun, Q. Hou, D. Ferreira, R. J. Doerksen, S. Li, and M. T. Hamann, “
Hepatoprotective tetrahydrobenzocyclooctabenzofuranone lignans from Kadsura longipedunculata,” Journal of Natural Products 82, 2842-2851 (2019). DOI: 10.1021/acs.joc.0c00581 (CHE-1460568)
S. N. Johnson, T. L. Ellington, D. T. Ngo, J. L. Nevarez, N. Sparks, A. L. Rheingold, D. L. Watkins, and G. S. Tschumper, “Probing Non-covalent Interactions Driving Molecular Assembly in Organo-electronic Building Blocks,” CrystEngComm (2019). DOI: 10.1039/C9CE00219G (CHE-1460568)
Y. Zou, X. Wang, J. Sims, B. Wang, P. Pandey. C. L. Welsh, R. P. Stone, M. A. Avery, R. J. Doerksen, D. Ferreira, C. Anklin, F. A. Valeriote, M. Kelly, and M. T. Hamann, “Computationally Assisted Discovery and Assignment of a Highly Strained and PANC-1 Selective Alkaloid from Alaska’s Deep Ocean,” Journal of the American Chemical Society, 141, 4338–4344 (2019). DOI: 410.1021/jacs.8b11403 (CHE-1460568)
N. I. Hammer and G. S. Tschumper, “Importance of a Truly Cohesive Theme in a REU Program,” in Best Practices for Chemistry REU Programs, edited by Mark Griep and Linette Watkins, ACS Books, 2018. DOI: 10.1021/bk-2018-1295.ch011
B. R. Westbrook, K. M. Dreux, G. S. Tschumper, J. S. Francisco, and R. C. Fortenberry, “Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide,” Physical Chemistry Chemical Physics, 20, 25967-25973 (2018). DOI: 10.1039/C8CP05378B
S. G. Zetterholm, G. A. Verville, L. Boutwell, C. Boland, J. C. Prather, J. Bethea, J. Cauley, K. Warren, S. A. Smith, D. H. Magers, N. I. Hammer, “Noncovalent Interactions between Tri-methylamine N-oxide (TMAO), Urea, and Water,” Journal of Physical Chemistry B, 122, 8805–8811 (2018). DOI: 10.1021/acs.jpcb.8b04388
S. N. Johnson, C. R. Hutchison‡, C. M. Williams, C. L. Hussey, G. S. Tschumper, and N. I. Hammer, “Intermolecular Interactions and Vibrational Perturbations within Mixtures of 1-Ethyl-3-methylimidazolium Thiocyanate and Water,” Journal of Physical Chemistry C, 122, 27673-27680 (2018). DOI: 10.1021/acs.jpcc.8b07114
Y. Zhang, H. Cheema, A. E. London, A. Morales, J. D. Azoulay and J. H. Delcamp, “Panchromatic cross-conjugated π-bridge NIR dyes for DSCs,” Physical Chemistry Chemical Physics, 20, 2438-2443 (2018). DOI: 10.1039/C7CP06703H
Y. A. Abdo, J. W. Weeks, W. Layfield, W. M. Tremlett, J. W. Graham, M. E. Tabor, S. E. Causey, J. M. Carr, and G. S. Tschumper, “Intramolecular Hydrogen Bonding in α-Epoxy Alcohols: A Conformational Analysis of 1,2-Dialkyl-2,3-epoxycyclopentanol Diastereomers,” Chemistry Letters, 47, 156-159 (2018). DOI: 10.1246/cl.170932
J. D. Veals, K. N. Poland, W. P. Earwood, S. M. Yeager, K. L. Copeland, and S. R. Davis, “MRMP2, CCSD(T), and DFT Calculations of the Isomerization Barriers for the Disrotatory and Conrotatory Isomerizations of 3-Aza-3-ium-dihydrobenzvalene, 3,4-Diaza-3-ium-dihydrobenzvalene, and 3,4-Diaza-diium-dihydrobenzvalene,” Journal of Physical Chemistry A, 121, 8899–8911 (2017). DOI: 10.1021/acs.jpca.7b08227 (CHE-1460568)
N. P. Liyanage, H. Cheema, A. Baumann, A. R. Zylstra, and J. H. Delcamp, “Effect of Donor Strength and Bulk on Thieno[3,4-b]pyrazine based Panchromatic Dyes in DSCs,” ChemSusChem, 10, 2635–2641 (2017). DOI: 10.1002/cssc.201700546
M. Rambukwella, S. Burrage, M. Neubrander, Oscar Baseggio, E. Apra,̀ M. Stener, A. Fortunelli, and A. Dass, “Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands,” The Journal of Physical Chemistry Letters, 8, 1530-1537 (2017). DOI: 10.1021/acs.jpclett.7b00193
A. J. Huckaba, A. Yella, L. E. McNamara, A. E. Steen, J. S. Murphy, C. A. Carpenter, G. D. Puneky, N. I. Hammer, M. K. Nazeeruddin, M. Grätzel, and J. H. Delcamp, “Molecular Design Principles of Near-Infrared Absorbing and Emitting Indolizine Dyes,” Chemistry - A European Journal, 22, 15536-15542 (2016). DOI: 10.1002/chem.201603165
J. T. Kelly, A. K. McClellan, L. V. Joe, A. M. Wright, L. T. Lloyd, G. S.
Tschumper, and N. I. Hammer, “Competition between Hydrophilic and Argyrophilic Interactions in Surface Enhanced Raman Spectroscopy (SERS),” ChemPhysChem, 17, 2782-2786 (2016). DOI: 10.1002/cphc.201600678
J. C. Howard, J. L. Gray, A. J. Hardwick, L. T. Nguyen and G. S. Tschumper, “Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations),” Journal of Chemical Theory and Computation, 10, 5426-5435 (2014). DOI: 10.1021/ct500860v
D. N. Reinemann, G. S. Tschumper, and N. I. Hammer, “Characterizing
the B-P Stretching Vibration in Phosphorous Substituted Phosphine Boranes,”
ChemPhysChem, 15, 1867-1871 (2014). DOI: 10.1002/cphc.201400036
J. Coleman Howard and Gregory S. Tschumper, “Wavefunction methods for the accurate characterization of water clusters,” WIREs Computational Molecular Science, 4, 199–224 (2014). DOI: 10.1002/wcms.1168
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Originally created by undergraduate students Sarah Sutton and Genevieve Verville