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

Presentations

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

  POSTER

  Presenters

  • Ulises Israel Zarate Lopez

    • Purdue University

  Authors

  • Ulises Israel Zarate Lopez

    • Purdue University

  • Yuming Shi

    • Stanford University

  • Adam Wasserman

    • Purdue University

  View abstract →

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

  POSTER

  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

    • Samsung Electronics

  • Ji Hoon Shim

    • POSTECH

  View abstract →

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

  POSTER

  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

  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

    • Milwaukee School of Engineering

  • Yamil Colón

    • University of Notre Dame

  View abstract →

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

  POSTER

  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 M Foreman

    • University of California, Berkeley

  Authors

  • Madison M Foreman

    • University of California, Berkeley

  • Walt Yang

    • University of California, Berkeley

  • Tiffany C Ly

    • University of California, Berkeley

  • Kevin R Wilson

    • Lawrence Berkeley National Laboratory

  • Daniel Milton Neumark

    • University of California, Berkeley

  View abstract →

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

  POSTER

  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

    • ByteDance Seed

  • Dingshun Lv

    • ByteDance Seed

  • Ji Chen

    • Peking Univ
    • Peking University

  View abstract →

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

  POSTER

  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

  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

    • Central Michigan University

  • Mukesh Singh

    • Central Michigan University

  • Veronica Barone

    • Central Michigan University

  View abstract →

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

  POSTER

  Presenters

  • Amal A Berhan

    • Pacific Northwest National Laboratory (PNNL)

  Authors

  • Amal A Berhan

    • Pacific Northwest National Laboratory (PNNL)

  • Loni Kringle

    • Pacific Northwest National Laboratory (PNNL)

  • Scott R Smith

    • Pacific Northwest National Laboratory (PNNL)

  • Megan K Dunlap

    • Pacific Northwest National Laboratory (PNNL)

  • Greg A Kimmel

    • Pacific Northwest National Laboratory (PNNL)

  View abstract →

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

  POSTER

  Presenters

  • Akram Ibrahim

    • University of Maryland Baltimore County

  Authors

  • Akram Ibrahim

    • University of Maryland Baltimore County

  • Ahmed M Hafez

    • Center for Research and Exploration in Space Science and Technology, NASA Goddard Space Flight Center

  • Mahmooda Sultana

    • Planetary Environments Laboratory, NASA Goddard Space Flight Center

  • Can Ataca

    • University of Maryland Baltimore County

  View abstract →

• Harvesting chemical power from cyclic environments

  POSTER

  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 S Haugerud

    • University of Augsburg

  • Hidde D Vuijk

    • Univerisity of Augsburg

  • Christoph A Weber

    • University of Augsburg
    • Insitute of Physics, University of Augsburg
    • Institute of Physics, University of Augsburg

  View abstract →

• Intermediate species manipulations by vibrational excitations in a flame

  POSTER

  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

  Presenters

  • Md. Shahriar Hossain H Shuvo

    • University of Houston

  Authors

  • Md. Shahriar Hossain H 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

  Presenters

  • Timothy P Doerr

    • National Institutes of Health (NIH)

  Authors

  • Aleksandra Foerster

    • National Institutes of Health

  • Oleg I Obolensky

    • National Institutes of Health - NIH

  • Bang C Huynh

    • University of Oxford

  • Timothy P Doerr

    • National Institutes of Health (NIH)

  • Yi-Kuo YU

    • National Institutes of Health

  View abstract →

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

  POSTER

  Presenters

  • Yaping Li

    • Farmingdale State College

  Authors

  • Yaping Li

    • Farmingdale State College

  • Lawrence Lena

    • Farmingdale State College

  View abstract →

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

  POSTER

  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 F Chibotaru

    • Katholieke Universiteit Leuven

  • Sergey A Varganov

    • University of Nevada, Reno

  View abstract →

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

  POSTER

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

  Presenters

  • Stephen Jon D Quiton

    • University of California, Berkeley

  Authors

  • Stephen Jon D Quiton

    • University of California, Berkeley

  • Juan Diego Fernandez Pottecher

    • University of California, Berkeley

  • Xin Xing

    • University of California, Berkeley

  • 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

  Presenters

  • Javon J Hall

    • Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, USA

  Authors

  • Javon J Hall

    • Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, USA

  • Juan E Peralta

    • Central Michigan University

  View abstract →

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

  POSTER

  Presenters

  • Kasey Pischel

    • Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, USA

  Authors

  • Kasey Pischel

    • Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, USA

  • Koblar A Jackson

    • Central Michigan University
    • Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, USA

  • Juan E Peralta

    • Central Michigan University
    • Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, USA

  View abstract →

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

  POSTER

  Presenters

  • Ximena Juarez Martinez

    • Ripon College

  Authors

  • Ximena Juarez Martinez

    • Ripon College

  • Patrick Willoughby

    • Ripon College

  • Erika Taylor

    • Wesleyan University

  • Christina M Othon

    • Ripon College

  View abstract →

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

  POSTER

  Presenters

  • Yongki Choi

    • North Dakota State University

  Authors

  • Yongki Choi

    • North Dakota State University

  • sakurako tani

    • North Dakota State University

  • Seungyong You

    • North Dakota State University

  View abstract →

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

  POSTER

  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

    • Purdue University

  View abstract →

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

  POSTER

  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

  Presenters

  • Nayeli Zuniga-Hansen

    • Louisiana State University

  Authors

  • Nayeli Zuniga-Hansen

    • Louisiana State University

  • Jack Hawkins

    • Louisiana State University

  • Andrew J Bevolo

    • Louisiana State University

  • Leo E Silbert

    • Central New Mexico Community College

  • M. Mercedes Calbi

    • University of Denver

  View abstract →

• Classical-emulated quantum computation for heterogeneous catalysis simulations.

  POSTER

  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 →

• Abstract Withdrawn

  POSTER · Withdrawn

  View abstract →

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

  POSTER

  Presenters

  • Benjamin O Tayo

    • University of Central Oklahoma

  Authors

  • Benjamin O Tayo

    • University of Central Oklahoma

  • Basant Banjara

    • University of Central Oklahoma

  • Rameshwar Kumawat

    • Northwestern University

  • Chinedu E Ekuma

    • Lehigh University

  View abstract →

• Abstract Withdrawn

  POSTER · Withdrawn

  View abstract →

• Abstract Withdrawn

  POSTER · Withdrawn

  View abstract →

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

  POSTER

  Presenters

  • Sithira Samaranayake

    • Central Michigan University

  Authors

  • Sithira Samaranayake

    • Central Michigan University

  • Gavin C Mehl

    • Central Michigan University

  • Phoenix Knipe

    • Central Michigan University

  • Milah D Curry

    • Central Michigan University

  • Anja Mueller

    • Central Michigan University

  • Leela Rakesh

    • Central Michigan University

  • Axel Mellinger

    • Central Michigan University

  View abstract →

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

  POSTER

  Publication: No

  Presenters

  • Thi Thuy Kieu Nguyen

    • Utah State university
    • Utah State University

  Authors

  • Thi Thuy Kieu Nguyen

    • Utah State university
    • Utah State University

  • Trung Kien Mac

    • Utah State university
    • Utah State University

  • Holly Walen

    • Space Dynamics Laboratory, USU

  • Minh Tuan Trinh

    • Utah State university
    • Utah State University

  View abstract →

• ASSEMBLY AND ACTUATION OF MULTI-BLOCK TETHERED DNA ORIGAMI

  POSTER

  Presenters

  • Jeniffa Rajavedhanayagam

    • Ohio State University

  Authors

  • Jeniffa Rajavedhanayagam

    • Ohio State University

  • Caros E Castro

    • The Ohio State University

  • Wolfgang Pfeifer

    • University of Chicago

  • Yin Wei

    • The Ohio State University

  View abstract →

• Abstract Withdrawn

  POSTER · Withdrawn

  View abstract →

• Parsing correlation functions to simplify spectroscopic simulations

  POSTER

  Presenters

  • Tarun Gera

    • University of Texas at Austin

  Authors

  • Tarun Gera

    • University of Texas at Austin

  • Doran Raccah

    • University of Texas, Austin

  View abstract →

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

  POSTER

  Presenters

  • Sreeja Loho Choudhury

    • North Carolina State University

  Authors

  • Sreeja Loho Choudhury

    • North Carolina State University

  • Abhradeep Sarkar

    • North Carolina State University

  • Raja Ghosh

    • North Carolina State University

  View abstract →

• Metrology of Optical Activity with Entangled Orbital Angular Momentum Photons

  POSTER

  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 T Green

    • University of California, Irvine

  Authors

  • Austin T Green

    • University of California, Irvine

  • Shaul Mukamel

    • University of California, Irvine

  View abstract →

• Abstract Withdrawn

  POSTER · Withdrawn

  View abstract →

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

  POSTER

  Presenters

  • Amke Nimmrich

    • University of Washington

  Authors

  • Amke Nimmrich

    • University of Washington

  • Chenghao Zhang

    • Pacific Northwest National Laboratory

  • Niri Govind

    • Pacific Northwest National Laboratory
    • Pacific Northwest National Laboratory (PNNL)
    • PNNL

  • Munira Khalil

    • University of Washington

  View abstract →

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

  POSTER

  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 E Peralta

    • Central Michigan University
    • Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, USA

  • Kashinath T Chavan

    • Central Michigan University

  View abstract →