A Data-Driven Parametric Reduced-Order Chemical Kinetics Model Derived from Atomistic Simulations
Fuente:
arXiv
Saved in:
| Main Authors: | Sakano, Michael N., Strachan, Alejandro |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
by: Chaudhuri, Shayantan, et al.
Published: (2024)
by: Chaudhuri, Shayantan, et al.
Published: (2024)
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
by: Saxe, Paul, et al.
Published: (2025)
by: Saxe, Paul, et al.
Published: (2025)
Nuclear Quantum Effects in Multi-Step Condensed Matter Chemistry: A Path Integral Molecular Dynamics Study of Thermal Decomposition
by: Macatangay, Jalen, et al.
Published: (2026)
by: Macatangay, Jalen, et al.
Published: (2026)
Taming Multi-Domain, -Fidelity Data: Towards Foundation Models for Atomistic Scale Simulations
by: Shiota, Tomoya, et al.
Published: (2024)
by: Shiota, Tomoya, et al.
Published: (2024)
Harnessing AtomisticSkills for Agentic Atomistic Research
by: Deng, Bowen, et al.
Published: (2026)
by: Deng, Bowen, et al.
Published: (2026)
Influence of Polymer on Shock-Induced Pore Collapse: Hotspot Criticality through Reactive Molecular Dynamics
by: Macatangay, Jalen, et al.
Published: (2024)
by: Macatangay, Jalen, et al.
Published: (2024)
Atomistic Simulations of Oxide-Water Interfaces using Machine Learning Potentials
by: Elsner, Jan, et al.
Published: (2025)
by: Elsner, Jan, et al.
Published: (2025)
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper during Chemical Vapor Deposition
by: Rein, Valentina, et al.
Published: (2023)
by: Rein, Valentina, et al.
Published: (2023)
Robustness of Local Predictions in Atomistic Machine Learning Models
by: Chong, Sanggyu, et al.
Published: (2023)
by: Chong, Sanggyu, et al.
Published: (2023)
Atomistic catalyst polarization stemming hydrogen generation from CH4
by: Wang, Sanmei, et al.
Published: (2024)
by: Wang, Sanmei, et al.
Published: (2024)
Uncertainty and Exploration of Deep Learning-based Atomistic Models for Screening Molten Salt Properties and Compositions
by: Lam, Stephen T., et al.
Published: (2024)
by: Lam, Stephen T., et al.
Published: (2024)
The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
by: Gawkowski, Mikołaj J., et al.
Published: (2025)
by: Gawkowski, Mikołaj J., et al.
Published: (2025)
Atomistic evolution of active sites in multi-component heterogeneous catalysts
by: Owen, Cameron J., et al.
Published: (2024)
by: Owen, Cameron J., et al.
Published: (2024)
A Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning
by: Willimetz, Daniel, et al.
Published: (2025)
by: Willimetz, Daniel, et al.
Published: (2025)
Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
by: Sun, Liang, et al.
Published: (2025)
by: Sun, Liang, et al.
Published: (2025)
Facet-dependent Chemical Kinetics Governed Growth of Twisted Graphene Layers with Pre-designed Angles
by: Xue, Chaowu, et al.
Published: (2026)
by: Xue, Chaowu, et al.
Published: (2026)
Quantifying the Role of Higher-Lying Excited States in Organic Emitters via Multistate Ab Initio Kinetic Modeling
by: He, Yue, et al.
Published: (2025)
by: He, Yue, et al.
Published: (2025)
A Simple Iterative Approach for Constant Chemical Potential Simulations at Interfaces
by: Soyemi, Ademola, et al.
Published: (2025)
by: Soyemi, Ademola, et al.
Published: (2025)
Quantum Many-Body Simulations of Catalytic Metal Surfaces
by: Cao, Changsu, et al.
Published: (2025)
by: Cao, Changsu, et al.
Published: (2025)
Kinetically Trapped Nanocrystals with Symmetry-Preserving Shapes
by: Bassani, Carlos L., et al.
Published: (2024)
by: Bassani, Carlos L., et al.
Published: (2024)
Atomistic insights on prebiotic phosphorylation of methanol from Schreibersite (Fe2NiP) corrosion: ab-initio computational study
by: Pantaleone, Stefano, et al.
Published: (2025)
by: Pantaleone, Stefano, et al.
Published: (2025)
Atomistic understanding of hydrogen coverage on RuO2(110) surface under electrochemical conditions from ab initio statistical thermodynamics
by: Zhang, Lei, et al.
Published: (2024)
by: Zhang, Lei, et al.
Published: (2024)
Chemical Compositions of Soot Samples in Gold Electrode Capacitors: Molecular Simulations
by: Chaban, Vitaly V., et al.
Published: (2024)
by: Chaban, Vitaly V., et al.
Published: (2024)
Insights into Ionic Diffusion in C-S-H Gel Pore from Molecular Dynamics Simulations: Spatial Distributions, Energy Barriers, and Structural Descriptor
by: Chen, Weiqiang, et al.
Published: (2025)
by: Chen, Weiqiang, et al.
Published: (2025)
A Cluster-Based Computational Thermodynamics Framework with Intrinsic Chemical Short-Range Order: Part I. Configurational Contribution
by: Fu, Chu-Liang, et al.
Published: (2023)
by: Fu, Chu-Liang, et al.
Published: (2023)
Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
by: Wang, Zihao, et al.
Published: (2025)
by: Wang, Zihao, et al.
Published: (2025)
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
by: O'Neill, Niamh, et al.
Published: (2025)
by: O'Neill, Niamh, et al.
Published: (2025)
A Fast Analytical Model for Predicting Battery Performance Under Mixed Kinetic Control
by: Wang, Hongxuan, et al.
Published: (2024)
by: Wang, Hongxuan, et al.
Published: (2024)
Computer Simulation of the Growth of a Metal-Organic Framework Proto-crystal at Constant Chemical Potential
by: Gargari, Sahar Andarzi, et al.
Published: (2025)
by: Gargari, Sahar Andarzi, et al.
Published: (2025)
Data-Efficient Construction of High-Fidelity Graph Deep Learning Interatomic Potentials
by: Ko, Tsz Wai, et al.
Published: (2024)
by: Ko, Tsz Wai, et al.
Published: (2024)
Control of Cu morphology on TaN barrier and combined Ru-TaN barrier/liner substrates for nanoscale interconnects from atomistic kinetic Monte Carlo simulations
by: Aldana, Samuel, et al.
Published: (2024)
by: Aldana, Samuel, et al.
Published: (2024)
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)
by: Mansoor, Mubashir, et al.
Published: (2025)
Accuracy and Limitations of Machine-Learned Interatomic Potentials for Magnetic Systems: A Case Study on Fe-Cr-C
by: Khazieva, E. O., et al.
Published: (2025)
by: Khazieva, E. O., et al.
Published: (2025)
Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films
by: Gramatte, Simon, et al.
Published: (2024)
by: Gramatte, Simon, et al.
Published: (2024)
Decoupling Precipitation and Surface Complexation during Mn(II) Removal by Biochar via Experiments and Atomistic Simulations
by: Ngambia, Audrey, et al.
Published: (2026)
by: Ngambia, Audrey, et al.
Published: (2026)
Picturing the Gap Between the Performance and US-DOE's Hydrogen Storage Target: A Data-Driven Model for MgH2 Dehydrogenation
by: Li, Chaoqun, et al.
Published: (2024)
by: Li, Chaoqun, et al.
Published: (2024)
Data Mining and Computational Screening of Rashba-Dresselhaus Splitting and Optoelectronic Properties in Two-Dimensional Perovskite Materials
by: Stanton, Robert, et al.
Published: (2025)
by: Stanton, Robert, et al.
Published: (2025)
Electrochemical Interfaces at Constant Potential: Data-Efficient Transfer Learning for Machine-Learning-Based Molecular Dynamics
by: Bianchi, Michele Giovanni, et al.
Published: (2025)
by: Bianchi, Michele Giovanni, et al.
Published: (2025)
Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework
by: Li, Rui, et al.
Published: (2024)
by: Li, Rui, et al.
Published: (2024)
Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations
by: Quispe, Juan Gomez, et al.
Published: (2024)
by: Quispe, Juan Gomez, et al.
Published: (2024)
Similar Items
-
Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
by: Chaudhuri, Shayantan, et al.
Published: (2024) -
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
by: Saxe, Paul, et al.
Published: (2025) -
Nuclear Quantum Effects in Multi-Step Condensed Matter Chemistry: A Path Integral Molecular Dynamics Study of Thermal Decomposition
by: Macatangay, Jalen, et al.
Published: (2026) -
Taming Multi-Domain, -Fidelity Data: Towards Foundation Models for Atomistic Scale Simulations
by: Shiota, Tomoya, et al.
Published: (2024) -
Harnessing AtomisticSkills for Agentic Atomistic Research
by: Deng, Bowen, et al.
Published: (2026)