Submitted Abstracts

Abstracts are listed in alphabetical order by presenting author's last name. Oral (invited and contributed) and poster abstracts are designated with 'O' and 'P', respectively.

Type	Presenting Author Name	Title
P	Aaron, Nithin	Path Integral Monte Carlo for Nanomolecular Assemblies of Water Molecules using Normal-Mode Sampling
O	Ananchenko, Anna	Sodium channel interactions with tetrodotoxin and molecular determinants of selectivity
P	Anderson, James S. M.	Electron Correlation and Scalar Relativity in QTAIM
P	Anderson, James S. M.	Warning! The Negative Divergence of the Stress Tensor Will Not Always Yield the Ehrenfest Force
O	Ayati, Amir	A First-Quantized Real-Space Grid Representation of Electronic Structure on Quantum Computers
O	Ayers, Paul	Mean Fields Can (Sometimes) Be Exact: Going Beyond the Hohenberg-Kohn Theorem
O	Baker, Thomas E.	Thermalization of a quantum circuit
P	Bertram, Lauren	Gaussian process regression for ground and excited state dynamics
P	Bessette, Kaitlyn	Mapping the Conformational Druggability of the Human Pocketome
P	Biciunas, Alex	Differentiable Optimization of Classical Force Fields for Quantum Dots
O	Bosko, Ivan P.	Exact Exchange in Orbital-Free Density-Functional Theory
O	Bowles, Richard K	Liquid nanodrolpets: From glass formation to liquid-liquid phase transitions.
O	Brown, Alex	Computational Methods for Degenerate and Non-Degenerate Two-photon Absorption
O	Brumer, Paul	Adventures and Challenges in the Non-Equilibrium Steady State
O	Bryenton, Kyle	When a Few Trees Dominate the Forest: Outlier Analysis on Thermochemical Benchmarks
O	Burke, Kieron	Axel Becke: Reminiscences and two of his greatest hits
P	Burner, Jake	First–Principles Prediction of Fundamental and Optical Gaps in Metal–Organic Frameworks
P	Burner, Jake	DeepAPD: Graph Neural Network Prediction of Adsorbate Binding Landscapes in Metal–Organic Frameworks
P	Castillo-Orellana, Carlos	A First-Principles-Based Force Field for N-Heterocyclic Carbene Gold Nanoclusters
O	Castillo-Orellana, Carlos	Fast rational enzyme design via non-equilibirum alchemical transformations and ab-initio derived force fields
P	Chausse, Jacob	Understanding the Quasiphase Transition of the Water-filled Carbon Nanotube with Quantum Simulations
P	Cheema, Gurleen	Momentum-balance of atoms and molecules in ground and excited states
P	Chowdhury, Neeladitya	Constructing Atomic Multipole Moments Consistent with Electrostatic-Potential-Fitted Charges
O	Cooper, J. C.	Adiabatic Populations in High Dimensionality Quantum Simulations using Matrix Product State Sampling
P	Corneo, Luca	Computing vibrational spectra with collocation: using complicated kinetic energy operators and handling non-symmetry in large matrices
P	Cosby, Grace E.	A machine learning model for determining bond types in metal-containing compounds
P	Costain, Teagan Shane	Application of the DFT/MRCI Method to Spin-Orbit Coupling and L-edge X-ray Spectroscopy
P	Coveny, Julia	Investigating the effects of solvation on the thermodynamics of the ammonia oxidation reaction (AOR)
P	Cruz-Velázquez, Ernesto	Machine learning for accelerating the calculation of dynamic correlation energies from a two-electron density functional
O	Dale, Stephen	Remembering how Axel Becke impacted me and where I have taken that since
P	Dawson, Megan	Quantifying the impact of nuclear quantum effects on furanoside conformations
P	Deville-Stoetzel, Jean-Benoit	Self-consistent correlation-factor generalized Kohn-Sham theory using automatic differentiation
P	Didovets, Yuliia	Simulating the shape memory of polyurethanes by molecular dynamics
P	DiLabio, Gino	Achieving near chemical accuracy with atom-centered potential augmented M06-2X
O	East, Allan	Potential-of-Mean-Force vs Free-Energy Surfaces for pH-Dependent Mechanisms: The Case of Peptide Bond Formation in Ester Aminolysis
P	Elayan, Ismael	When the Environment Matters Most: Polarizable-Embedding QM/MM for Multi-Photon Absorption in Red Fluorescent Proteins
P	Erhard, Jannis	A First-Principles Reformulation of Reduced Density Matrix Functional Theory
O	Ernzerhof, Matthias	From the correlation-factor model to the relation between correlation and the derivative discontinuity
P	Farrokhi, Kian	Implementation of Lattice-Mapped Coarse-Grained Equations of Motion for Simple Fluids
P	Garate Ruiz, Jose Ramon	Computational modelling of Rare Earth adsorption on Zr-based MOFs
O	Ghuman, Kulbir	OPTIMIZING TRANSITION METAL-BASED MATERIALS FOR CO2 CAPTURE AND CONVERSION
O	Gibaldi, Marco	Greater than the sum of its parts—Efficient ML Interatomic Potentials for DFT-Quality Simulations of MOFs via Fragment-Based Approaches.
P	Gonzalez-Trejo, C. Ariel	Disambiguating the Kinetic Energy Density
O	Guo, Hua	Activation of Small Molecules by Collisions with Gas Phase Transition Metals Ions
P	Hall, David	Entropy Sinks the Convex Hull in Sodiated Black Phosphorus
P	Hanna, Gabriel	Symmetry-Protected Excitonic Quantum Batteries: From Optical Charging to Controlled Discharge
P	Hassan, Yarra	Using Vibrational Perturbation Theory to Elucidate the Effects of Hydrogen-Bonding Environment in the OD Stretching Region of [Py\(^+\)-(CH\(_2\))\(_n\)-COOD]\(_2\)[NTf\(_{2}^{-}\)] (n=1-9) Ionic Liquids
P	Hayashi, Manami	Analytical ground-state nuclear gradients for pair-natural-orbital-based MP2 and CC2 methods using localized virtual molecular orbitals
O	Head-Gordon, Martin	Standing on Axel's shoulders: Some recent developments in density functionals
O	Heidar-Zadeh, Farnaz	Molecular Electrostatics Through the Lens of Atoms: Development of Variational Hirshfeld Methods
P	Henderson, Ashton	Evaluating the Bethe-Salpeter Equation within the GW Approximation (GW/BSE) for Excitation Energies of BODIPYs and Aza-BODIPYs
O	Hollett, Josh	Incorporating a two-electron density functional into the two-electron density matrix cumulant
P	Hosseinzadeh, Omid	Interacting Quantum Atoms (IQA) Energy Decomposition from Variational Hirshfeld Partitioning Methods
P	Huang, Jinfeng	Site-Selective Ligand Discovery for an Acetylcholine Receptor Using Multi-Objective Screening
P	Huynh, Tuong	A Quantum Dynamics Study of cis- and trans-Stilbenes
P	Iron, Mark	On the Equivalence of Two-Point Basis-Set Extrapolations and Robust Parameterization for Coupled Cluster and Double-Hybrid DFT Methods
O	Johnson, Erin	There is no substitute for good physics: Performance of minimally empirical density-functional approximations for molecular benchmarks
O	Karttunen, Mikko	Discovering physical behaviours with AI/ML: Choosing proper molecular descriptors and metrics
O	Kong, Jing	Approaching more general solutions of density functional theory
P	Laroche, Justin	Effects of confinement on highly forbidden ortho-H2O to para-H2O isomerization
O	Larsson, Henrik R.	Rigorous computation of thousands of vibrational states using tensor network methods
P	Leal-Sánchez, Edith	Direct dynamics simulation of photochemistry without the Born-Oppenheimer approximation
P	Leonard, Shane	Exploring the non-linearity of linear free energy relationships and using machine learning to predict substituent effects
P	Lim, Henry	DFT Investigation of Ammonia Oxidation on CeO2 (100), (110), (111) Surfaces
P	Loutis, Mohamed	Feature Selection and Physics-Constrained Deep Neural Networks for the Representation of Exchange–Correlation Functionals
P	Luo, Jun	MOF-HydrA: A lightweight and robust machine learning model for reconstructing missing protons in crystal structures of metal-organic frameworks
O	MacDonell, Ryan J.	Conserving non-Abelian symmetries with quantum computing
P	MacKinnon, Stuart	Quantum Criticality in Isotopically Substituted Dipolar Molecular Chains
P	Mandy, Margot	State-specific rate coefficients for H\(_2\)(v,j)+ H\(_2\)(v',j')
P	Martinez Gonzalez, Marco	General Optimizer (GOpt) with emphasis on transition state finding.
P	Marulanda Gallego, Alejandra	Tuning the Bath: How Spectral Density Parameters Control Exciton Discharge in an Open Quantum Battery
P	Mastrandrea, Jacob	Machine Learning-Guided Identification of Allosteric Drug Binding Poses from Molecular Dynamics Simulations
O	Matta Kaur, Divya	How Photosynthetic Proteins Control Energy Flow
P	Minutti-Simoni, Andrea	Active Learning for the Accelerated Design of Visible-Light Organic Photocatalysts
P	Moeed, Muhammad Shaeer	Can Qubit Encodings Benefit Classical Simulations of Quantum Rotor Lattices?
P	Mohammed, Azharuddin	Time-Dependent Coupled Cluster for Eigenstate Discovery: From One-Body Models Toward General Quantum Systems
P	Molavi, Negar	Data-Driven Framework for Rational Design of Gold Nanoclusters (AuNC)
P	Moore, Conrad C.	Near-Nuclear Quality Indicators for Gaussian-Type Wavefunctions
O	Neville, Simon	Automatic construction of tree tensor networks for molecular quantum dynamics
P	Nickerson, Cameron	Einstein-Debye Model for Density-Functional Prediction of Vibrational Free Energies of Molecular Crystals
P	O'Shaughnessy, Sydney L.	Do Erroneous Metal-Organic Frameworks Impact the Predictive Abilities of Machine Learning Models for Different Gas Isotherms?
O	Oh, Myongin	Covalent: Interpretable Collective Variable Discovery with Geometric Comparison of Learned CV Spaces
P	Ortlieb, Jessica	Determinant (Ratio) Methods: Efficient Computational Methods for Strongly Correlated Systems
O	Pedram, Yalda	Multiscale computational modelling of complex materials: from clay ion exchange to long-time-scale dynamics
P	Pei, Zhipeng	Unraveling the Hidden Radical Character from Non-Radical Species
P	Pomila, Pomila	Comparative analysis of molecular conformer contributions to the Localization–Delocalization matrix and associated metrics
P	Pomila, Pomila	Title: Allicin versus Allicin-Derived Sulfur Compounds: A Bond-Type-Specific Benchmarking Strategy for Antioxidant Studies
O	Prasad, Viki Kumar	Quantum machine learning for data-driven coupled-cluster scheme
P	Price, Alastair	Beyond the Ideal Lattice: A Hierarchical Fragment Approach to Engineering Defect Landscapes in 2D Materials
P	Reeves, Meredith I.	A Multifaceted Analysis of Angular and Radial Quadratures
P	Rizzo, Laura	Evaluating Solvation Models for Theoretical Determination of Metal-Ligand Stability Constants
O	Roussel, Marc	Graphical model reduction theorems that preserve qualitative behavior
O	Rowley, Christopher	Long Range Interactions in Machine Learning Interatomic Potentials
P	Roy, Anupom	A modular classical density-functional framework for gas adsorption in nanoporous materials: from first-principles binding energies to kinetic molecular sieving
O	Roy, Pierre-Nicholas	Quantum states of collections of confined molecules
P	Rumson, Adrian	The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
P	S. Petrov, Samuel	Crystal Structure Prediction of Candidate Energetic Materials: Mapping Polymorphic Energy--Density Landscapes
P	Sahu, Tanay	LIGHT AND ELECTRIC FIELD CONTROLLED CO\(_2\) CAPTURE ON TRANSITION METAL SURFACES: FROM FIRST-PRINCIPLES SCREENING TO EXPERIMENTAL VALIDATION
P	Sakhuja, Saiyam	Quantum-derived molecular fingerprints using Hamiltonian simulation for data-driven coupled-cluster approach
P	Samuvel Michael, David	A Revised Implementation of the SM12 Continuum Solvation Model Targeting Structure, Reactivity and Spectroscopic Applications
O	Savin, Andreas	The Scientific Legacy of Axel Becke
O	Schlegel, H. Bernhard	Performance of Density Functionals for Cytochrome P450
O	Schreckenbach, Georg	Computational Chemistry as a Tool for Targeted Radionuclide Therapy (TRT)
O	Shahbazi, Kimia	Surrogate Reliability and Applicability Domain in ML-Driven CO₂ Adsorption Screening of Metal–Organic Frameworks
P	Shao, Xin	Quantum Chemical Investigations of Fundamental Interactions in Physisorption: Methane/Carbon Materials
P	Sharafinejad, Fatemeh	Mechanistic Insights into Proton Transport in Phosphonate-Based Hydrogen-Bonded Organic Frameworks Using Grand Canonical Monte Carlo and Ab Initio Molecular Dynamics
P	Shil, Akash	A data-driven approach for computational modeling and prediction of warhead reactivity in designing targeted covalent inhibitors
P	Shukla, Rishabh	Accelerating hybrid algorithms for electronic structure calculations
O	Simine, Lena	Double-duty generative models of amorphous materials
P	Sizov, Georgii N.	Reconstructing Local Potentials from Matrix Representations in Arbitrary Basis Sets
P	Souza, Gabriel	Exploring the hydrogen bonding effects on the structural and energetic properties of gatifloxacin-water aggregates
P	Sparrow, Grace	Constrained Crystal Structure Prediction
P	Szilagyi, Robert	Calculate what is measured. Measure what is calculated.
O	Tamblyn, Isaac	Frontier models are better at scientific research than I am
P	Tarkhaneh, Omid	Grid-Based Quantum Simulation of Vibrational Hamiltonians and Pyrazine Vibronic Spectra
P	Tarkhaneh, Omid	Machine Learning Methods for Molecular Energy Prediction
P	Tarkhaneh, Omid	Transformer Variational Autoencoder with Latent DDPM Flow Matching for Synthetic Molecular Generation
P	Tetsassi Feugmo, Conrard Giresse	A modular classical density-functional framework for gas adsorption in nanoporous materials: from first-principles binding energies to kinetic molecular sieving
P	V.B. de Oliveira, Estêvão	Effective theory of quantum phases in the dipolar planar rotor chain
P	Voznyy, Oleksandr	Sparse and interpretable neural network architecture for scientific data
P	Wang, Tzu Yu	Operator Entanglement in Quantum Dynamics Simulations
O	Weaver, Donald	The In Silico Search for an Endogenous Anti-Alzheimer's Disease Compound
O	Wetmore, Stacey	The Dynamic World of Nucleic Acids: Lessons from Multiscale Computational Chemistry
P	White, Andrew	Generative ML of 3D-periodic Materials using a Novel Invertible and Invariant Graph Encoding
P	Williamson, Siri	Modelling molecular rotations with analog quantum computing
P	Xu, Raina Y.	Fast Estimation of Kinetic Correlation in Density-Functional Approximations
P	Zakarina, Raikhan	High-throughput computational screening of metal organic framework database for membrane separation of C3H8/C3H6 mixture
P	Zeng, Tao	A diabatization and electron-phonon coupling Hamiltonian construction protocol for periodic systems