:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Author:	Katsman, Regina
Format:	Preprint
Published:	2025
Subjects:	Computational Physics Chemical Physics
Online Access:	https://arxiv.org/abs/2509.22439
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Computational Model for Predicting Particle Fracture During Electrode Calendering
by: Xu, Jiahui, et al.
Published: (2023)

Molecular Dynamics Simulations of Bubble Nucleation in a Liquid-Noble Scintillator
by: Walker, Jack, et al.
Published: (2025)

Data-Driven Approach to Learning Optimal Forms of Constitutive Relations in Models Describing Lithium Plating in Battery Cells
by: Ahmadi, Avesta, et al.
Published: (2024)

Correlation-Driven Charge Migration Triggered by Infrared Multi-Photon Ionization
by: Doignon, Clément Guiot du, et al.
Published: (2024)

The Singlet-Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC($P$;$Q$) Study
by: Priyadarsini, Swati S., et al.
Published: (2024)

Single-Hessian thawed Gaussian approximation: The missing rung on the ladder
by: Begušić, Tomislav, et al.
Published: (2019)

A Data-Driven Parametric Reduced-Order Chemical Kinetics Model Derived from Atomistic Simulations
by: Sakano, Michael N., et al.
Published: (2026)

On-the-Fly Ab Initio Hagedorn Wavepacket Dynamics: Single Vibronic Level Fluorescence Spectra of Difluorocarbene
by: Zhang, Zhan Tong, et al.
Published: (2024)

Thermodynamic and Stoichiometric Laws Ruling the Fates of Growing Systems
by: Kamimura, Atsushi, et al.
Published: (2023)

Following the Committor Flow: A Data-Driven Discovery of Transition Pathways
by: Chen, Cheng Giuseppe, et al.
Published: (2025)

A Single Twist-Angle Selection Method for the Electronic Structure of Bilayer Materials
by: Baker, Ryan A., et al.
Published: (2026)

Discovering How Ice Crystals Grow Using Neural ODE's and Symbolic Regression
by: Lamb, Kara D., et al.
Published: (2025)

Optimizing Machine Learning Potentials for Hydroxide Transport: Surprising Efficiency of Single-Concentration Training
by: Hänseroth, Jonas, et al.
Published: (2025)

A Machine Learning Model for the Chemistry of a Solvated Electron
by: Gao, Ruiqi, et al.
Published: (2025)

Influences of Uncertainties in Thermodynamic Models on Pareto-optimized Dividing Wall Columns for Ideal Mixtures
by: Trescher, Lea, et al.
Published: (2025)

CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows
by: Zhang, Xinglong, et al.
Published: (2025)

Enhanced Deep Potential Model for Fast and Accurate Molecular Dynamics; Application to the Hydrated Electron
by: Gao, Ruiqi, et al.
Published: (2024)

Proposal on the Calculation of the Ionisation-Cluster Size Distribution (I). The Model and Its Simulation Methodology
by: Heide, Bernd
Published: (2024)

Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
by: Wang, Zihao, et al.
Published: (2025)

Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
by: Duschatko, Blake R., et al.
Published: (2024)

Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics
by: Grove, Rae A. Corrigan, et al.
Published: (2025)

A Massively Scalable Ligand-Protein Dissociation Dynamic Database Derived from Atomistic Molecular Modelling
by: Li, Maodong, et al.
Published: (2026)

Learning Optimal Forms of Constitutive Relations Characterizing Ion Intercalation from Data in Mathematical Models of Lithium-ion Batteries
by: Daniels, Lindsey, et al.
Published: (2023)

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model
by: Airas, Justin, et al.
Published: (2026)

Tailoring Attosecond Charge Migration in Native Molecular Ions
by: Munaro-Langloÿs, Evan, et al.
Published: (2026)

Accelerating Locality-Driven Integration in Quantum Chemistry with Block-Structured Matrix Multiplication
by: Wei, Xinran, et al.
Published: (2026)

Exploring Ground and Excited States via Single Reference Coupled-Cluster Theory and Algebraic Geometry
by: Sverrisdóttir, Svala, et al.
Published: (2024)

Intrinsic Fracture Nonreciprocity at the Nanoscale
by: Zhao, Siwei, et al.
Published: (2025)

Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry
by: Bauman, Nicholas, et al.
Published: (2025)

Modeling the dynamics of quantum systems coupled to large dimensional baths using effective energy states
by: Attal, Loïse, et al.
Published: (2023)

Segmentation Driven Peeling for Visual Analysis of Electronic Transitions
by: Sharma, Mohit, et al.
Published: (2021)

Free-Energy Analysis of Bubble Nucleation on Electrocatalytic Surfaces
by: Xie, Qingguang, et al.
Published: (2026)

Engineering NV Centers via Hydrogen-Driven Defect Chemistry in CVD Diamonds for Quantum Applications: NVHx Dissociations into NV, Origin of 468nm Center, and Cause of Brown Coloration
by: Mansoor, Mubashir, et al.
Published: (2025)

Modeling water radiolysis with Geant4-DNA: Impact of the temporal structure of the irradiation pulse under oxygen conditions
by: Le, Tuan Anh, et al.
Published: (2024)

Towards a Universal Foundation Model for Protein Dynamics: A Multi-Chain Tree-Structured Framework with Transformer Propagators
by: Zhu, Jinzhen
Published: (2025)

Probing Vibronic Coherence in Charge Migration of Molecules Using Strong Field Sequential Double Ionization
by: Yuen, C. H., et al.
Published: (2023)

Bubble-induced versus thermodynamic voltage losses during pressurized alkaline water electrolysis
by: Rox, Hannes, et al.
Published: (2026)

Study of Quantum Confinement inside a Viral Capsid
by: Filho, Elso Drigo, et al.
Published: (2025)

Time-Heterogeneity of the Förster Radius from Dipole Orientational Dynamics Impacts Single-Molecule FRET Experiments
by: Frost, David, et al.
Published: (2024)

Adaptive Transition State Refinement with Learned Equilibrium Flows
by: Darouich, Samir, et al.
Published: (2025)