Poster Assignments, Lists, and Abstracts:
In a conscious effort to conserve resources, we do not plan on providing printed abstract books at SETCA 2022. For that reason, and for your convenience, we are electronically providing pdfs both of complete poster abstracts and of titles and authors only.
Book of Abstracts:
Please find a word document that includes a list of the abstracts and poster numbers for all presenters here:
Poster Information:
- Posters should be no larger than 47.5 in x 34 in to conveniently fit on the provided poster boards
Please find a list of of poster presenters by day below:
Poster Session 1 - Thursday, May 19, 2022
| John Stoppelman |
Investigation of Carbene Formation in Ionic Media with Physics-based, Neural Network Force Fields |
Georgia Institute of Technology |
| Mikhayla Clothier |
Influence of an Ar Atom on the Structures, Energetics and Vibrational Frequencies of the Water Hexamer |
Erskine College |
| John Pederson |
DFT-based QM/MM with Particle-Mesh Ewald for Direct, Long-Range Electrostatic Embedding |
Georgia Institute of Technology |
| Justin Phillips |
Investigation of the Non-Covalent Interactions Between Carbon Dioxide and Pyridine Using Data-Driven Coupled-Cluster Singles and Doubles |
University of Tennessee, Knoxville |
| Dariia Yehorova |
Real-time density matrix embedding theory: Electron dynamics for strongly correlated extended systems |
Georgia Institute of Technology |
| Perera Don Varuna Pathirage |
Data-driven coupled-cluster singles and doubles localized orbital implementation and investigation of the amplitude space |
University of Tennessee, Knoxville |
| Sue Park |
Water contribution to Helmholtz capacitance of aqueous solutions at Au(100) electrode |
Georgia Institute of Technology |
| Maria V. White |
Ligand field effect on the ground and redox states of MoN2 species |
University of Tennessee, Knoxville |
| Matthew Curry |
Dynamical models of molecular junctions using density functional theory and ab initio molecular dynamics |
University of Tennessee |
| Carson Mize |
Insight into Subsurface Adsorption and Its Effects on Surface Phenomena Deduced from a Lattice-Gas Model and Monte Carlo Simulations |
University of Tennessee, Knoxville |
| Amarachi Sylvanus |
Quantum Chemical Study on the Interactions between CO2 and Amino Acids |
University of Tennessee, Knoxville |
| John Hymel |
Ion-pairing effects on the absolute oxidation potential of the Fc/Fc+ redox couple in complex nonaqueous environments |
Georgia Institute of Technology |
| Kaihong Sun |
Effect of Vibrational Strong Coupling on Isomerization Equilibria |
Emory University |
| Luis Martinez-Gomez |
Controlling molecular electronic properties with topological phases of matter |
Emory University |
| Renke Huang |
Leveraging near-term quantum computers with unitarily downfolded Hamiltonians |
Emory University |
| Zachary Glick |
Low-Order Scaling Electronic Structure Methods for Non-Covalent Interactions in Psi4 |
Georgia Institute of Technology |
| Derek Metcalf |
Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals |
Georgia Institute of Technology |
| Phillip Nelson |
Accurate Anharmonic Vibrational Frequencies with Focal-Point Coupled Cluster |
Georgia Institute of Technology |
| Ziying Cao |
Application of non-adiabatic ring-polymer molecular dynamics to strongly coupled systems |
Georgia Institute of Technology |
| Yi-Siang Wang |
Conducting Electronic Excitation Simulation of Rare Gas-Ethane Dimer Applying Non-Hermitian Real-Time Time-Dependent Density Functional Theory |
Georgia Institute of Technology |
| Jordan Hale |
Elucidating the Electron-Nuclear Dynamics in Halide Perovskites via Ring-Polymer Molecular Dynamics |
Georgia Institute of Technology |
| Jorge Garcia-Alvarez |
Computed vs. experimentally derived oscillator strengths: A benchmark study of excited-state quantum chemical methods |
Georgia State University |
| Kevin Marin |
How Does the Multireference Character of Benzynes Reflect on Their X-ray Absorption Spectra? |
Emory University |
| Shuhang Li |
Cumulant approximations in second-order driven similarity renormalization group perturbation theory |
Emory University |
| Grier Jones |
Data-Driven Exploration of Fe(IV)-oxo Sites for C-H Activation |
University of Tennessee, Knoxville |
| Tobias Robertson |
Ligand Field Effects on N2O Activation Via Iron(II) Complexes |
University of Tennessee, Knoxville |
| Amanda Duplain |
Growth of CaCO3 Nanoparticles: Formation Energies in Aqueous Solution |
The University of Alabama |
| Julian Stetzler |
Analysis of Born-Oppenheimer and Factorized Approximations in Electron-Nuclear Systems Using an Exactly Solvable Model |
University of South Carolina |
| Caroline Sargent |
Benchmarking Dimer Contributions to Crystal Lattice Energies in Small Organic Crystals |
Georgia Institute of Technology |
| Gabriel F. de Melo |
Theoretical Spectroscopic and Thermodynamic Properties of the Uranium Hydrides UH, UH- and UH+ |
The University of Alabama |
| Sachith Wickramasinghe |
Unraveling the mechanism of the hydroxide transport between the cobaltocenium groups in poly-electrolytes |
University of South Carolina |
| Jina Yu |
Comparative Analysis of the Conformations of Human-TFIIH |
Georgia State University |
| David Poole |
Performance Analysis of Diverse Coulomb and Exchange Matrix Algorithms |
Georgia Institute of Technology |
| Eddy Lontchi |
Hydrolysis Reactions of the Highest Oxidation State Dimers Pa2O5 and U2O6. A Computational Study |
The University of Alabama |
| Dakota Landrie |
Electron tunneling models of junctions containing aromatic heterocyclic molecules with gold or silver electrodes |
University of Tennessee, Knoxville |
| Marcos Mason |
Electronic Structure Investigation of NO2 Binding on Vanadium Oxides |
The University of Alabama |
| Shehani Wetthasinghe |
The Study of Spin Polarizability as a measure of chemical reactivity |
University of South Carolina |
| Austin Hill |
Computational Analysis of MOF-based Photoswitch Linkers |
University of South Carolina |
| Damian Duda |
Phosphine Binding Energies to Transition Metals and Lewis Acid: Stronger or Weaker Than NHC Carbenes? |
The University of Alabama |
| Nickolas Joyner |
Binding of SO3 to Group Transition Metal Oxide Nanoclusters |
The University of Alabama |
| Rameshwar Lal Kumawat |
Quantum-Mechanical Analysis of the Interaction Energy Contributions of H-bonded Biomolecules |
Georgia Institute of Technology |
| Mohammad Pabel Kabir |
Understanding and Tuning the Spectroscopic and Photophysical Properties of the Flavin Cofactor |
Georgia State University |
| Ilias Magoulas |
CNOT-Efficient Selected Projective Quantum Eigensolver |
Emory University |
| Yiqin Hu |
Transition Metal Hydride Reactivity: Hydride Transfer to Ketones and the Hydricity Scale |
The University of Alabama |
| Eugen Hruska |
Bridging the experiment-calculation divide for solvation with open-source high-throughput explicit solvation software and machine learning |
Emory University |
| Katie Kuo |
Molecular Dynamics simulations of the intermediate states of BamA folding an outer membrane protein |
Georgia Institute of Technology |
| Jonathon Misiewicz |
Implementation of the Projective Quantum Eigensolver on a Quantum Computer |
Emory University |
| Daniel Claudino |
A scalable, service-oriented quantum-classical software stack for chemistry research and discovery |
Oak Ridge National Laboratory |
| Brett Smith |
σ-Donation and π-Backdonation Effects in Dative Bonds |
University of Tennessee, Knoxville |
| Meng Huang |
Theoretical computation of X-ray absorption spectroscopy with multi-reference driven similarity renormalization group theory |
Emory University |
| Cathryn P. Murphy |
A Computational Analysis of the Isomerization of Differentially Substituted Phenylimide Rotors |
University of South Carolina, Columbia |
| Gerard Rowe |
The unusual electronic structures of polynuclear mixed-valence copper compounds containing pyridylamide-based ligands |
University of South Carolina, Aiken |
| Yi Xie | Implementation of SAPT(DFT) and using hybrid xc kernels for dispersion terms | Georgia Institute of Technology |
Poster Session 2 - Friday, May 20, 2022
| Anna Robertson | Microhydration of Hexachlorophosphate Anion: Structures, Energetics, and Vibrational Frequencies from DFT and ab Initio Computations | University of Mississippi |
| John Bost | Recent Developments and Applications of RT-TDDFT in the MLWF Gauge | University of Carolina at Chapel Hill |
| Zhe Wang | Improving the Efficiency of Real-Time Coupled-Cluster Methods | Virginia Tech |
| Mitchell Lahm | The Concordant Mode Approach for Computing Harmonic Vibrational Frequencies | University of Georgia |
| Harper Grimsley | ADAPT-VQE is insensitive to rough parameter landscapes and barren plateaus | Virginia Tech |
| Morgan Perkins | Investigation of Competing Halogen and Hydrogen Bonding Motifs in Simple Mixed Dimers of HCN and HX (X = F, Cl, Br, I) | University of Mississippi |
| Laura Olive | A high-level theoretical study of ethynyl radical hydrogen abstractions | University of Georgia |
| Sarah Pak | Simplified LR-TDDFT/ZORA approach for generating spin-orbit couplings for x-ray absorption spectra | University of Memphis |
| Tejaskumar Suhagia | QM-cluster modeling of bioremediation and bioconversion studies of lignin with cytochrome P450 Enzyme GcoA | University of Memphis |
| Colin Campbell | Modulating spin-state transition temperatures with an optical cavity | Florida State University |
| Sharath Chandra Mallojjala | Computational Studies of Photocatalytic Transformations of Alkenes and Arenes | SUNY Binghamton |
| Alexander G. Heide | Focal Point Analysis of the Low Temperature Combustion of Dimethyl ether | University of Georgia |
| Laura Andreola | Importance of Favorable Non-Covalent Contacts in the Stereoselective Synthesis of Tetrasubstituted Chromanone | University of Georgia |
| Siyuan Wu | Multiscale modeling of ethylene oxidation on silver catalysts: Reaction pathway and selectivity analysis | |
| Yeseul Choi | Reaction kinetics insights for hydrogen shift in silicon nitride nanomaterials using a supervised machine learning approach | Auburn University |
| Luke Bertels | The Effects of Strong Correlation and Symmetry in the ADAPT Variational Quantum Eigensolver | Virginia Tech |
| Robert Smith | Investigation of an isolated nitrogen-vacancy center in diamond using projection-based embedding with periodic boundary conditions | Virginia Tech |
| Katherine Lawson | Quantifying protein degradation: Theoretical insights on the mechanisms of non-enzymatic peptide hydrolysis | Auburn University |
| Brandon Cooper | Core-Valence Separated Equation-of-Motion Coupled-Cluster for K and L edge calculations | Florida State University |
| Henry Mull | The Atmospheric Importance of Methylamine Additions to Criegee Intermediates | University of Georgia |
| Michael Valencia | Genetic Algorithms for Inorganic Oxides | University of Mississippi |
| Austin Wallace | Automated Generation and Theoretical Dye Prediction Website for Dye Sensitized Solar Cells | University of Mississippi |
| Noah Garrett | Confirmation of Gaseous Methanediol from State-of-the-Art Theoretical Rovibrational Characterization | University of Mississippi |
| Du Luu | Overcoming Artificial Multipoles in Intramolecular Symmetry-Adapted Perturbation Theory | Auburn University |
| Megan Davis | Theoretical Rovibronic Characterization of H2O+ and H2CO+ Using Electronically Excited State Quartic Force Fields | University of Mississippi |
| James Begley | Energetics of Criegee Intermediates and the Possible Limitations of CCSDT(Q) | University of Georgia |
| Alexandria Watrous | F12-TZ-cCR: A Methodology for Faster and Still Highly-Accurate Quartic Force Fields | University of Mississippi |
| Erica Mitchell | Group 15 and 16 nitrene-like pnictinidenes | University of Georgia |
| Taylor Santaloci | Automated Generation and Theoretical Predictions for Potential Near-Infrared (NIR) Dye Sensitized Solar Cells: Theoretical Dye Properties | |
| Athena Flint | Formation of Monosubstituted Cyclopropenylidenes in the Interstellar Medium | University of Mississippi |
| Charles Palmer | Spectral Signatures of Hydrogen Thioperoxide (HOSH) and Hydrogen Persulfide (HSSH): Possible Molecular Sulfur Sinks in the Dense ISM | University of Mississippi |
| Sharon Ochieng | Accurate Three-body Noncovalent Interactions: the Insights from Energy Decomposition | Auburn University |
| Harrison Worster | Nitrate Reduction by a Surface-Conjugated Electrocatalyst: A Computational Determination of the Active Catalyst and an Observed Intermediate | North Carolina State University |
| Akbar Salam | One- and Two-Particle-Mediated RET Between a Pair of Chiral Molecules | Wake Forest University |
| Donatus Atsu Agbagglo | Rovibrational Quartic Force Fields of Magnesium Tricarbide - Multireference Character Thwarts a Full Analysis of All Isomers | University of Memphis |
| Eyram Asempa | Electronic Structure and Absorption Properties of Fe(II) Isocyanide Complexes | North Carolina State University |
| Moneesha Ravi | The intermediate state EOM-CC approach for doubly excited dark states | University of Florida |
| Shahed Haghiri | EFP meets ANI: Modeling macroscopic systems with neural network potentials | Purdue |
| Leonel Varvelo | Simulating Exciton Dynamics in Large Photosynthetic Aggregates | Southern Methodist University |
| Zachary Windom | A Perturbation Theory Approach for the Diagonalization of “Strongly Correlated” Matrices | University of Florida |
| Alexandra Burke | Energetics and Kinetics of Various Cyano Radical Hydrogen Abstractions | University of Georgia |
| Olivia Harwick | Rotational constants and the effect of step size on quartic force field calculations for astrochemically relevant, cyclic, aluminum-containing compounds | The University of Mississippi |
| Run Li | Challenges for variational reduced-density-matrix theory: Total angular momentum constraints | Florida State University |
| Gustavo Aroeira | Fermi.jl: A Quantum Chemistry Framework in Julia | University of Georgia |
| Hyuk-Yong Kwon | Modeling photodissociation and cis-trans isomerization in azomethane with surface-hopping on reduced-dimensional potential energy surfaces | North Carolina State University |
| Yi Zheng | Tuning the catalytic activity if the synthetic enzyme KE15 with DNA | Virginia Tech |
| Benjamin Peyton | Accelerating Real-Time Coupled Cluster Methods: Local Correlation and Amplitude Dynamics | Virginia Tech |
| Zachary Lee | Predicting the Mechanism and Products of CO2 Capture by Amines in the Presence of H2O | Morehead State University |
| Susi Lehtola | On the reproducibility of density functional approximations | Molecular Sciences Software Institute |
| Benjamin Jackson | Development of Novel 2-D and 3-D Catalytic Materials: Metal-Ammonia Complexes from Gas-Phase to Condensed States | Auburn University |
| Anthony Schaefer | SEQCROW: A ChimeraX Bundle to Facilitate Quantum Chemical Applications to Complex Molecular Systems | University of Georgia |
| Qianyi Cheng | Comparisons of QM-Cluster Modeling Case Studies: Catechol-O-Methyltransferase and Glycine-N-Methyltransferase | University of Memphis |
| Emily Claveau | Electronic structure of the dicationic first-row transition metal oxides | Auburn University |
| Reza Hemmati | Chiral discrimination in the propylene oxide dimer and glycidol dimer case studies | Auburn University |
| Marcus Liebenthal | Ab initio cavity quantum electrodynamics with equation-of-motion coupled-cluster theory | Florida State University |
| Ryan Fortenberry | The Molecular Building Blocks of Planets and Other Star Stuff | University of Mississippi |
| Safaa Sader | Computational assessment of the catalytic potential of anionic transition metals centers in methane to methanol conversion | Auburn University |
| Taoyi Chen | Atomistic Modeling of Voltage-Gated Sodium Ion Channel | Virginia Tech |
| Samuel Slattery | Application of a Direct-Minimization SCF Solver to Proteins in Vacuum to Explore the Origin of the Near-Zero Gap Predicted by Local and Semi-Local DFAs | Virginia Tech |
| Kyle Edwards | Bond Dissociation of Energies of Carbene-Carbene and Carbene-Main Group Adducts | The University of Alabama |
| Xingjian Wang | The Suppression of Critical Opalescence in a Binary Liquid Mixture | The University of Alabama in Huntsville |
| Ariel Gale | Optimal tuning of range-separate hybrid functionals improving accuracy of excited state redox potentials | Emory University |
| Andrew Wijesekera | Statics of Ring Di-block Copolymers: A Molecular Dynamic Study | University of South Carolina |
| Siteng Zhang | Atomistic Simulations on Mechanical Properties of Lignin | University of South Carolina |