| Aaron Forde Implementation of Modified-Redfield Theory into ab Initio Excited- State Dynamics |
| Aaron Forde Improving Near-Infrared Fluorescence Quantum Yield of meso-Aryldipyrrin Indium(III) Complexes via Annulation Bridging |
| Adam Flesche Role of vibronic resonances for electron transfer in molecular donor-acceptor complexes |
| Agnieszka Krzemińska Dispersion energy based on the multiconfigurational wavefunction for strongly correlated systems |
| Alberto Perez Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study |
| Aleksandra Leszczyk CCSD tailored with orbital-optimized pair-CCD and matrix-product-state wave functions |
| Amirhadi Alesadi Photo-induced Charge Transfer of Fullerene and Non-fullerene Conjugated Polymer Blends via ab initio Excited-state Dynamics |
| An Ta Thermodynamic Behaviors of Pyrophyllite and Montmorillonite Clay Structures: A Perspective Derived from Plane-Wave DFT |
| Antonio C Cancio Developing Laplacian-based kinetic energy functionals for orbital-free density functional theory |
| Artur Nowak Development of modern electronic structure methods on top of geminal-based approaches |
| Austin M. Wallace Automated Generation and Theoretical Predictions for Potential Near-Infrared (NIR) Dye Sensitized Solar Cells: Generating Theoretical Dyes |
| Bhumika Singh Identification of Biomolecular Drug Targets of Chemical Constituents of Curcuma longa (Turmeric) |
| Bryan Changala Perturbation theory for vibronic structure and dynamics: non-adiabatic and vibrationally unbound molecules |
| Charles Zachary Palmer Spectral Signatures of Hydrogen Thioperoxide (HOSH) and Hydrogen Persulfide (HSSH): Possible Molecular Sulfur Sinks in the Dense ISM |
| Chenghao Zhang Quantum Scrambling in Molecules |
| Christian Bunker Scattering for Entangled State Switching in Molecular Dimers |
| Daniel Lambrecht Density functional theory, semiempirical, and genetic algorithm exploration of the reactivity of silyl ketenes |
| David Graupner Examination of the Photo-Physical Properties of Single and Multiple Perovskite Layer Two-Dimensional Hybrid Lead Halide Perovskites |
| Diptarka Hait Excited state orbital optimization with square gradient minimization and application to core-level spectroscopy |
| Efrain Valencia Genetic Algorithms for Inorganic Oxides |
| Eric Switzer Resonance conditions for entangled state switching and simulated EPR spectra in a three coupled spin particle model |
| Frank Hagelberg Spin transport properties of zCrX2 (X = S, Se) nanoribbons |
| Goran Giudetti Computational Study of Styryl-based Dyes for the Development of Novel Biomarkers of RNA |
| Haley Woods Influence of Metals, Ligand π-Conjugation and Electron Donating/Withdrawing Groups on Photophysical Properties of Organometallic Complexes |
| J. Vincent Ortiz A New Generation of Diagonal and Non-diagonal Self-Energies for the Calculation of Electron Removal Energies |
| Jacek Klos Modeling collisions between gases and laser-cooled atoms for Cold-Atom-Vacuum-Standard devices |
| James H. Thorpe "``KS-HEAT'' part I : construction of a recipe targeting ``"semi-spectroscopic'' accuracy |
| Jason Gibson A Material Informatics Approach for Graph Neural Network Learning of the Relaxed Energy of Unrelaxed Structures |
| Josie Kilburn "KS-HEAT" part II: case studies on molecules of special interest |
| Juan Alarcon Kinetics of thermal oxidations between allyl and propargyl radicals with molecular oxygen |
| Kamrun Nahar Keya Photoluminescence of Undoped Cis- Polyacetylene Semiconductor Material |
| Landon Johnson Photoreactions With Quantum Treatment of Coupled Electronic, Photonic, and Nuclear Degrees of Freedom |
| Madhubani Mukherjee New insights into electronic resonances of pyrrole derived from complex absorbing potential calculations |
| Megan R Bentley Pairing Equation-of-Motion Coupled Cluster and the Reflection Principle: Constructing Photodissociative Absorption Spectra from Quantum Chemical Calculations |
| Mihaly A. Csirik Topological Index and Homotopy in Coupled-Cluster theory |
| Ming Li First-principles modeling and machine learning of the energy landscape of Fe-C in a magnetic field |
| Moneesha Ravi Double excited states with EOM-CCSD |
| Nitai Prasad Sahoo Getting Highly Accurate Molecular Structures |
| Omolola Eniodunmo Photo-physics of Cu (I) Dipyrrin Complexes: Effect of Substituting Groups and Side Linkages |
| Peter Franke ANALYTICAL QUARTIC CENTRIFUGAL DISTORTION CONSTANTS BY FOURTH-ORDER RAYLEIGH SCHRÖDINGER VIBRATIONAL PERTURBATION THEORY |
| Pratiksha Balasaheb Gaikwad Single Excitations in 1-reference Geminal Coupled Cluster Method |
| Preston Vargas From Charge Correction to Direct Modeling of Charged Systems in Plane-Wave Density Functional Theory |
| Qianyi Cheng QM-Cluster Model Study of Enzymatic Reaction between Cytochrome P450 Enzyme GcoA and Various Substrates |
| R. Seaton Ullberg First Principles Investigation of Corrosion Mechanisms in Austenitic Steel Alloys |
| Raehyun Kim On the pure state v-representability of density matrix embedding theory-Practical simulations |
| Reza Esmaeeli Anion-π Interactions in RNA Tetraloops, A Molecular Mechanics and Quantum Mechanics Approach. |
| Rugwed Lokhande Investigating the effect of solvent polarity on the IR and NMR spectra of acetone |
| Rui Zhang Mechanical Loss and Raman Calculation of Germanium Dioxide |
| Sameer Colbert Role of nuclear quantization for ab initio modeling of methyl iodide photodissociation |
| Samragni Banerjee Development and efficient implementation of algebraic diagrammatic construction theory for charged excitations in molecules and materials |
| Sarah Ghazanfari First-Principles Study on optical and photoluminescence properties of Fe-doped montmorillonite clay |
| Shuanglong Liu Density functional theory calculations of single-molecule magnets Co3(SALPN)2(O2CCH3)2.R2 |
| Steven Westra Electronic Structure of Janus Pbse/Cdse QDs Functionalized By Ru(II) N719 Dye and its Tunability via Dye Attachment and Solvent Polarity |
| Svetlana Kilina Interaction of Amino Acids on Montmorillonite Clay Surfaces and its Effect on Electro-Magnetic and Biomedical Properties |
| Taylor Santaloci Automated Generation and Theoretical Predictions for Potential Near-Infrared (NIR) Dye Sensitized Solar Cells: Novel Theoretical Dye Properties |
| Valentin V. Karasiev Meta-GGA exchange-correlation free-energy density functional: achieving unprecedented accuracy for warm-dense-matter simulations |
| Ximeng Wang Identifying novel perovskite materials for water splitting applications by high through-put density functional theory calculations |
| Xiuyi Qin Anharmonic phonon dispersion in polyethylene |
| Yi-Fan Yang Non-charge-separated states of endohedral/endocircular alkali carbon allotropes |
| Yongbin Kim Exploring Effective Hamiltonians for Near-term Quantum Computer |
| Yuan Liu Interaction of Uranyl Ions and Zr-based Metal-Organic Framework by Density Functional Theory |
| Yulun Han Dissipative Dynamics of Excited States in Nanointerfaces |
| Yulun Han Light Activated Formation of Emissive Carbon Nanotubes: Role of Spin Multiplicity of Transition State |
| Zachary Freeman Applications of ‘Iterative’ Natural Orbitals |
| Zachary W Windom On the Improvement of Diagonalization Strategies in Quantum Chemistry: A Perturbation-Theory Approach for “Strongly Correlated” Matrices |