List of Posters and Presenters



Title: Characterization of Electrostatic Relaxation Dynamics in Water
Author: Thomas Avila


Title: Quantum Chemistry Modeling Homogeneous Reaction Mechanisms and Importance of Local Solvation Effects
Author: Yasemin Basdogan


Title: Characterization of Proton Transfer Times in Dicarbonyl Compounds
Author: Gloria Bazargan


Title: Mixed semi-classical approaches to nonadiabatic dynamics: Capturing detailed balance
Author: Nicole Bellonzi


Title: De novo design of proteins to encapsulate nonbiological cofactors
Author: Jacquelyn Blum


Title: Electron-transfer-induced heat transport in molecular environments
Author: Renai Chen


Title: Coherent State Mapping Ring-Polymer Molecular Dynamics: A State Dependent Path-Integral Approach for Non-Adiabatic Dynamics
Author: Sutirtha Chowdhury


Title: Projection Based Quantum Embedding for Finite and Periodic Systems
Author: Dhabih Chulhai


Title: Sum Frequency Generation at the AI203-H20 Interface Using an Effective Polarizability Model
Author: Mark DelloStritto


Title: Nonadiabatic dynamics at molecule-metal interface: electronic friction and surface hopping
Author: Wenjie Dou


Title: A coarse-grained model of ion transport under active electrochemical driving
Author: Kaitlyn Dwelle


Title: Coexistence of Dirac and Weyl points in ABC hexagonal crystals
Author: Heng Gao


Title: Adding to the perovskite universe - inverse hybrid perovskites
Author: Julian Gebhardt


Title: Water Density Fluctuations and their Role in Ion Channel Drug Design
Author: Eleonora Gianti


Title: Electrochemical and optical characterization of oxygen-evolving electrocatalyst NiFe oxyhydroxide
Author: Zachary Goldsmith


Title: Vibrational energy relaxation -- application of quantum-classical methods
Author: Amber Jain


Title: Applications of RPMD to Multi-time Correlation Functions
Author: Kenneth Jung


Title: Toward a Better Understanding of the Solid Electrolyte Interphase: Ion Transport and Electron Transfer at the Electrode-Electrolyte Battery Interface
Author: Jeongmin Kim


Title: Dirac line nodes in K-substituted Na$_3$N in anti Reo$_3$ structure
Author: Youngkuk Kim


Title: Theoretical modeling of Interfacial Electrochemical Proton-Coupled Electron Transfer
Author: Yan Choi Lam


Title: Spectral Fingerprints for Tracking Li-ion Intercalation in Zero-strain Lithium Titanate from in-situ  X-ray Absorption Spectroscopy and First-principles Calculations
Author: Deyu Lu


Title: Non-adiabatic Quantum dynamics with partial linearized path-integral approach
Author: Arkajit Mandal


Title: Ultrafast Electronic Relaxation through a Conical Intersection rEvealed through an Oscillator Strenth-Based Diabatization
Author: Gregory Medders


Title: Vibrational relaxation at a metal surface: electronic friction versus classical master equation
Author: Gaohan Miao


Title: Gibbs ensemble Monte Carlo Simulations for Additive Loading in Surfactant Bilayers
Author: Mona Minkara


Title: Singlet fission properties of quinoidal systems: Structure and dynamics from first principles modeling
Author: Mohammad Reza Momeni Taheri


Title: Construction of a 2D materials database and computational materials discovery of 2D photocatalysts
Author: Jinbo Pan


Title: Effect of van der Waals non-locality on the clean surface properties of metals
Author: Abhirup Patra


Title: Electrochemical Processes at Manganese Dioxide Electrodes
Author: Rick Remsing


Title: Towards Studying Photo-induced Proton-Coupled Electron Transfer Reactions via Ring Polymer Surface Hopping
Author: Farnaz Shakib


Title: Pushing nonlinear spectroscopy to its limit: Theoretical upper bounds for second harmonic generation and shift current
Author: Liang Tan


Title: Forthcoming
Author: Jesus Valdiviezo


Title: Ion adsorption and water behavior near water-alumina interface
Author: Ruiyu Wang


Title: Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces
Author: Robert Wexler


Title: Vibrational study of N-methylacetamide in methanol via ab initio molecular dynamics
Author: Vivek Yadav


Title: Hybrid density functional pseudopotential
Author: Jing Yang