Poster Session II: Chemical Physics (12:00PM-3:00PM MT)

Presentations

• Exact Conditions for the Machine-learned Kinetic Energy in Density Functional Theory

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Ulises Israel Zarate Lopez

    • Purdue University

  Authors

  • Ulises Israel Zarate Lopez

    • Purdue University

  • Yuming Shi

  • Adam Wasserman

    • Purdue University

  View abstract →

• First-Principles TDDFT–MD Investigation of Charge Trapping Mechanisms in Amorphous HNSi

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: [1] Choi, W. I. et al., Adv. Mater. 2024, 36, 2308054.
  [2] Shimojo, F. et al., SoftwareX 2019, 10, 200307

  Presenters

  • Jong In Jo

    • POSTECH

  Authors

  • Jong In Jo

    • POSTECH

  • Yungok Ihm

    • POSTECH

  • Woon Ih Choi

  • Ji Hoon Shim

  View abstract →

• Quantum coherence and spin-vibronic dynamics in thermally activated delayed fluorescence emitters

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Bishnu Pokhrel

    • University of Kentucky

  Authors

  • Bishnu Pokhrel

    • University of Kentucky

  View abstract →

• Expanding Cluster, Enhancing Adsorption: Investigating the Role of Electrostatic Configurations on Water Vapor Adsorption

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: Krishnendu Mukherjee, Mckayla Zastrow, and Yamil J. Colón
  Langmuir 2025 41 (27), 17668-17678
  DOI: 10.1021/acs.langmuir.5c01303

  Presenters

  • Krishnendu Mukherjee

    • University of Texas at Austin

  Authors

  • Krishnendu Mukherjee

    • University of Texas at Austin

  • Mckayla Zastrow

  • Yamil Colón

  View abstract →

• Molecular Beam Scattering from Flat Liquid Jets: Exploring Dynamics at the Aqueous Interface

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: 1. Yang, W.; Foreman, M. M.; Saric, S.; Wodtke, A. M.; Wilson, K. R.; Neumark, D. M. Molecular beam scattering from flat jets of liquid dodecane and water. Nat. Sci. 2024, 4, e20240009.
  2. Yang, W.; Foreman, M. M.; Ly, T. C.; Wilson, K. R.; Neumark, D. M. Molecular beam scattering of neon from flat jets of cold salty water. Chem. Sci. 2025, 16, 11608–11618.
  3. Foreman, M.; Yang, W.; Ly, T.; Wilson, K.; Neumark, D. Selectivity in Gas–Liquid Interactions: Molecular Beam Scattering of CD₄ and ND₃ from an Aqueous Flat Liquid Jet. ChemRxiv, doi.org/10.26434/chemrxiv-2025-0n72h, preprint, 2025

  Presenters

  • Madison Foreman

    • University of California, Berkeley

  Authors

  • Madison Foreman

    • University of California, Berkeley

  • Walt Yang

  • Tiffany Ly

  • Kevin Wilson

  • Daniel Neumark

    • University of California, Berkeley

  View abstract →

• Improving the Accuracy of Machine Learning Force Field Model of Water

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: [1] Guo, Z., Huang, Z., Chen, Q., Shao, J., Liu, G., Pham, H. Q., . . . Lv, D. (2025). ByteQC: GPU-accelerated quantum chemistry package for large-scale systems. WIREs Computational Molecular Science, 15(3), e70034. (e70034 CMS-1169.R1) doi: 10.1002/wcms.70034
  [2] Huang, Z., Guo, Z., Cao, C., Pham, H. Q., Wen, X., Booth, G. H., . . . Lv, D. (2024). Advancing surface chemistry with large-scale ab-initio quantum many-body simulations. arXiv. doi: 10.48550/ARXIV.2412.18553

  Presenters

  • Qingyuan Zhang

    • Peking Univ

  Authors

  • Qingyuan Zhang

    • Peking Univ

  • Zigeng Huang

  • Dingshun Lv

  • Ji Chen

    • Peking Univ

  View abstract →

• DFT study of the excited state structure and relaxation dynamics of open-shell metalloporphyrins as energy conversion materials

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Koichi Yamashita

    • Yokohama City University

  Authors

  • Koichi Yamashita

    • Yokohama City University

  View abstract →

• DFT Investigation of Soluble and Insoluble Polysulfide Clusters in Metal–Sulfur Systems

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: [1] W. Yao, K. Liao, T. Lai, H. Sul, and A. Manthiram, "Rechargeable Metal–Sulfur Batteries: Key Materials to Mechanisms," Chem. Rev. 124, 4935 (2024).​
  
  [2] J. Zhang and M. Dolg, "ABCluster: The Artificial Bee Colony Algorithm for Cluster Global Optimization," Phys. Chem. Chem. Phys. 17, 24173 (2015).​
  
  [3] J. P. Perdew, K. Burke, and Y. Wang, "Generalized gradient approximation for the exchange-correlation hole of a many-electron system," Phys. Rev. B 54, 16533 (1996).​
  
  [4] B. G. Janesko, T. M. Henderson, and G. E. Scuseria, "Screened hybrid density functionals for solid-state chemistry and physics," Phys. Chem. Chem. Phys. 11, 443 (2008).

  Presenters

  • Zachary Hinojosa

    • Central Michigan University

  Authors

  • Zachary Hinojosa

    • Central Michigan University

  • Braden Traver

  • Mukesh Singh

    • Central Michigan University

  • Veronica Barone

  View abstract →

• Examination of the Autoionization of Water via H-D Exchange during Crystallization

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Amal Berhan

    • Pacific Northwest National Laboratory (PNNL)

  Authors

  • Amal Berhan

    • Pacific Northwest National Laboratory (PNNL)

  • Loni Kringle

    • Pacific Northwest National Laboratory (PNNL)

  • Scott Smith

  • Megan Dunlap

  • Greg Kimmel

  View abstract →

• Bridging Nanostructure Growth and Gas‑Sensing Kinetics in Metal‑Functionalized Graphene Using Machine Learning Molecular Dynamics

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Akram Ibrahim

    • University of Maryland Baltimore County

  Authors

  • Akram Ibrahim

    • University of Maryland Baltimore County

  • Ahmed Hafez

    • Center for Research and Exploration in Space Science and Technology, NASA Goddard Space Flight Center, Greenbelt, Maryland 20771, United States

  • Mahmooda Sultana

    • Planetary Environments Laboratory, NASA Goddard Space Flight Center, Greenbelt, Maryland 20771, United States

  • Can Ataca

    • University of Maryland Baltimore County

  View abstract →

• Harvesting chemical power from cyclic environments

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: Jaiswal, P., Haugerud, I. S., Vuijk, H. D., & Weber, C. A., "Harvesting chemical power from cyclic environments," arXiv:2510.10266 (2025).

  Presenters

  • Pranay Jaiswal

    • University of Augsburg

  Authors

  • Pranay Jaiswal

    • University of Augsburg

  • Ivar Haugerud

  • Hidde Vuijk

  • Christoph Weber

  View abstract →

• Intermediate species manipulations by vibrational excitations in a flame

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Jaeil Bai

    • University of Nebraska - Omaha

  Authors

  • Jaeil Bai

    • University of Nebraska - Omaha

  • Renat Sabirianov

    • University of Nebraska - Omaha

  • Wai-Ning Mei

    • University of Nebraska - Omaha

  View abstract →

• Direct observation of dynamic energy transport and high thermal conductance across solid–molecule junctions

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Md. Shahriar Hossain Shuvo

    • University of Houston

  Authors

  • Md. Shahriar Hossain Shuvo

    • University of Houston

  • Ding-Shyue Yang

    • University of Houston

  View abstract →

• Interaction at pre-bonding distances and bond formation for open p-shell atoms: quantum and classical methods

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Timothy Doerr

    • National Institutes of Health (NIH)

  Authors

  • Aleksandra Foerster

  • Oleg Obolensky

    • National Institutes of Health - NIH

  • Bang Huynh

  • Timothy Doerr

    • National Institutes of Health (NIH)

  • Yi-Kuo YU

  View abstract →

• Investigating the Conductivity of Crystalline and Amorphous Structures of LiNbCl₆ with First-Principles Calculations

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Yaping Li

    • Farmingdale State College

  Authors

  • Yaping Li

    • Farmingdale State College

  • Lawrence Lena

  View abstract →

• Describing static mechanism of vibronic luminescence in lanthanides from first principles

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: Ab initio Description of Vibronic Emission Bands in Non-Centrosymmetric Lanthanide Complexes

  Presenters

  • Vsevolod Dergachev

    • University of Nevada, Reno

  Authors

  • Vsevolod Dergachev

    • University of Nevada, Reno

  • Liviu Chibotaru

  • Sergey Varganov

    • University of Nevada, Reno

  View abstract →

• Singularity subtraction methods to reduce finite-size effects in periodic quantum chemistry calculations

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: J. Chem. Theory Comput. 2025, 21, 18, 8863–8875. https://pubs.acs.org/doi/full/10.1021/acs.jctc.5c01066

  Presenters

  • Stephen Jon Quiton

    • University of California, Berkeley

  Authors

  • Stephen Jon Quiton

    • University of California, Berkeley

  • Juan Diego Fernandez Pottecher

  • Xin Xing

  • Martin Head-Gordon

    • University of California, Berkeley

  • Lin Lin

    • University of California, Berkeley

  View abstract →

• Real-space Classification of Non-collinear Spin DFT Solutions

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Javon Hall

    • Central Michigan University

  Authors

  • Javon Hall

    • Central Michigan University

  • Juan Peralta

    • Central Michigan University

  View abstract →

• Orbital Lobedness and the Perdew-Zunger Self-Interaction Correction

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Kasey Pischel

    • Central Michigan University

  Authors

  • Kasey Pischel

    • Central Michigan University

  • Koblar Jackson

    • Central Michigan University

  • Juan Peralta

    • Central Michigan University

  View abstract →

• Sugars as Osmolytes in Protein Stabilization: A Study of Sucrose and Its Isomers

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Ximena Juarez Martinez

    • Ripon College

  Authors

  • Ximena Juarez Martinez

    • Ripon College

  • Patrick Willoughby

  • Erika Taylor

  • Christina Othon

    • Ripon College

  View abstract →

• Single-molecule analysis of ligand-dependent regulation of HDAC8 catalysis

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Yongki Choi

    • North Dakota State University

  Authors

  • Yongki Choi

    • North Dakota State University

  • sakurako tani

    • North Dakota State University

  • Seungyong You

  View abstract →

• Electronic-Structure Controls on EPR Signatures of Ru-based Artificial Photosynthesis Catalysts

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: 1. Tuncer H, Pokhilko P, Pushkar Y. g-Tensor Anisotropy in Ru(V) Water-Oxidation Catalysts: Electronic-Structure Insights. (manuscript)

  Presenters

  • Hasan Tuncer

    • Purdue University

  Authors

  • Hasan Tuncer

    • Purdue University

  • Pavel Pokhilko

    • University of Michigan

  • Yulia Pushkar

  View abstract →

• Clustering of planar ring-like charged molecules in constrained spaces

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Orion Ciftja

    • Prairie View A&M University

  Authors

  • Orion Ciftja

    • Prairie View A&M University

  View abstract →

• Desorption kinetics from structurally disordered and energetically heterogeneous surfaces: noninteracting and weakly interacting adsorbates

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Nayeli Zuniga-Hansen

    • Louisiana State University

  Authors

  • Nayeli Zuniga-Hansen

    • Louisiana State University

  • Jack Hawkins

  • Andrew Bevolo

  • Leo Silbert

    • Central New Mexico Community College

  • M. Mercedes Calbi

  View abstract →

• Classical-emulated quantum computation for heterogeneous catalysis simulations.

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Xiyang Liu

    • Physics Department, University of Southern California

  Authors

  • Xiyang Liu

    • Physics Department, University of Southern California

  • Rosa DiFelice

    • University of Southern California

  View abstract →

• Reverse Engineering in Memristors for Neuromorphic Applications

  Poster-In-person · Withdrawn

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Jonathan Kliewer

    • Missouri State University

  Authors

  • Jonathan Kliewer

    • Missouri State University

  View abstract →

• XGBoost-Based Nucleotide Identification for MoS₂ Nanopore DNA Sequencing: An Efficient Alternative to Deep Learning

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Benjamin Tayo

    • University of Central Oklahoma

  Authors

  • Benjamin Tayo

    • University of Central Oklahoma

  • Basant Banjara

    • University of Central Oklahoma

  • Rameshwar Kumawat

    • Northwestern University

  • Chinedu Ekuma

    • Lehigh University

  View abstract →

• Machine Learning-Guided Design of Perovskite Oxides for High-Temperature Oxygen Sensing

  Poster-In-person · Withdrawn

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Yuhua Duan

    • National Energy Technology Laboratory (NETL)

  Authors

  • Yuhua Duan

    • National Energy Technology Laboratory (NETL)

  • Manh Tien Nguyen

    • University of Kentucky

  • Leebyn Chong

  • Yueh-Lin Lee

    • National Energy Technology Laboratory (NETL)

  • Dan Sorescu

    • National Energy Technology Laboratory (NETL)

  View abstract →

• Ultrafast Charge‐Transfer Dynamics in Aggregated Gold Nanoparticle–Ru(bpy)₃²⁺ Assemblies Probed by Transient Absorption Spectroscopy

  Poster-In-person · Withdrawn

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: Yunusa, U.; Warren, N.; Schauer, D.; Srivastava, P.; Sprague-Klein, E. A. Plasmon resonance dynamics and enhancement effects in tris(2,2′-bipyridine)ruthenium(II) gold nanosphere oligomers. Nanoscale 2024, 16(11), 5601–5612. https://doi.org/10.1039/D3NR06129A

  Presenters

  • Kyra Watts

    • Brown University

  Authors

  • Kyra Watts

    • Brown University

  • Andes Willemsen

  • Annika Svedlund

  View abstract →

• Anhydrous Proton Exchange Membranes for High-Temperature Hydrogen Fuel Cells

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Sithira Samaranayake

    • Central Michigan University

  Authors

  • Sithira Samaranayake

    • Central Michigan University

  • Gavin Mehl

  • Phoenix Knipe

  • Milah Curry

  • Anja Mueller

  • Leela Rakesh

  • Axel Mellinger

    • Central Michigan University

  View abstract →

• Ligand Exchange Strategy in Quantum Dot Solids Towards Highly Sensitive Infrared Photodetectors

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: No

  Presenters

  • Thi Thuy Kieu Nguyen

    • Utah State University

  Authors

  • Thi Thuy Kieu Nguyen

    • Utah State University

  • Trung Kien Mac

    • Utah State University

  • Holly Walen

  • Minh Tuan Trinh

  View abstract →

• ASSEMBLY AND ACTUATION OF MULTI-BLOCK TETHERED DNA ORIGAMI

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Jeniffa Rajavedhanayagam

    • The Ohio State University

  Authors

  • Jeniffa Rajavedhanayagam

    • The Ohio State University

  • Caros Castro

  • Wolfgang Pfeifer

  • Yin Wei

  View abstract →

• Enhancing biexciton absorption by entangled photons in quantum dot system

  Poster-In-person · Withdrawn

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Kaiyue Peng

    • UC Berkeley

  Authors

  • Kaiyue Peng

    • UC Berkeley

  • Eran Rabani

    • University of California, Berkeley

  View abstract →

• Parsing correlation functions to simplify spectroscopic simulations

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Tarun Gera

    • University of Texas at Austin

  Authors

  • Tarun Gera

    • University of Texas at Austin

  • Doran Raccah

  View abstract →

• Transient Dynamics of Open Quantum Systems using the Multiparticle Holstein Hamiltonian

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Sreeja Loho Choudhury

    • North Carolina State University

  Authors

  • Sreeja Loho Choudhury

    • North Carolina State University

  • Abhradeep Sarkar

    • North Carolina State University

  • Raja Ghosh

  View abstract →

• Metrology of Optical Activity with Entangled Orbital Angular Momentum Photons

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: A.T. Green, J.R. Rouxel , V.Y. Chernyak, and Shaul Mukamel. Optical rotatory dispersion with entangled orbital
  angular momentum photons. (Manuscript submitted to Optica Quantum)

  Presenters

  • Austin Green

    • University of California, Irvine

  Authors

  • Austin Green

    • University of California, Irvine

  • Shaul Mukamel

    • University of California, Irvine

  View abstract →

• Clocking In & Out: Elucidating Decoherence Dynamics in Spin-Based Molecular Qubits

  Poster-In-person · Withdrawn

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Aashi Solanki

    • University of Colorado, Boulder

  Authors

  • Aashi Solanki

    • University of Colorado, Boulder

  • Ryan Grimm

    • University of Colorado, Boulder

  • Joel Eaves

    • University of Colorado, Boulder

  View abstract →

• Probing charge correlation and coherence across hydrogen bonds using computational X-ray pump X-ray probe spectroscopy

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Presenters

  • Amke Nimmrich

    • University of Washington

  Authors

  • Amke Nimmrich

    • University of Washington

  • Chenghao Zhang

    • Pacific Northwest National Laboratory

  • Niranjan Govind

    • Pacific Northwest National Laboratory (PNNL)

  • Munira Khalil

    • University of Washington

  View abstract →

• Accelerating Driven Liouville-von-Neumann time-dependent density function calculation

  Poster-In-person

  March 18, 2026, 12:00 PM – March 18, 2026, 12:00 PM

  Publication: 1. O. Hod and L. Kronik, "The Driven Liouville von Neumann Approach to Electron Dynamics in Open Quantum Systems", Isr. J. Chem. 63, e202300058 (2023).
  2. A. Oz, A. Nitzan, O. Hod, and J. E. Peralta, "Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neuman Methodology within Time Dependent Density Functional Theory",J. Chem. Theory Comput. 19, 7496-7504 (2023).

  Presenters

  • Rotem Widman

    • Tel Aviv University

  Authors

  • Rotem Widman

    • Tel Aviv University

  • Oded Hod

    • Tel Aviv University

  • Juan Peralta

    • Central Michigan University

  • Kashinath Chavan

    • Central Michigan University

  View abstract →