Saved in:
| Main Authors: | Sudhakar, Hari Haran, Serva, Alessandra, Semino, Rocio |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2604.21867 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
by: Méndez, Emilio, et al.
Published: (2026)
by: Méndez, Emilio, et al.
Published: (2026)
Phase Diagram of ZIF-4 Computed via Well-tempered Metadynamics
by: Mendez, Emilio, et al.
Published: (2024)
by: Mendez, Emilio, et al.
Published: (2024)
Partially reactive force field for the UiO-66 metal-organic framework
by: Nawani, Akanksha, et al.
Published: (2026)
by: Nawani, Akanksha, et al.
Published: (2026)
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)
Graphene Growth on Copper Substrate by LAMMPS Simulation
by: Hong, Lizhe
Published: (2025)
by: Hong, Lizhe
Published: (2025)
Coarse grained modeling of a metal-organic framework/polymer composite and its gas adsorption at the nanoparticle level
by: Alvares, Cecilia M. S., et al.
Published: (2024)
by: Alvares, Cecilia M. S., et al.
Published: (2024)
A Kokkos-Accelerated Moment Tensor Potential Implementation for LAMMPS
by: Meng, Zijian, et al.
Published: (2025)
by: Meng, Zijian, et al.
Published: (2025)
Reactive Coarse Grained Force Field for Metal-Organic Frameworks applied to Modeling ZIF-8 Self-Assembly
by: Mondal, Sangita, et al.
Published: (2026)
by: Mondal, Sangita, et al.
Published: (2026)
Force Field-Agnostic Phase Classification of Zeolitic Imidazolate Framework Polymorphs
by: Méndez, Emilio, et al.
Published: (2026)
by: Méndez, Emilio, et al.
Published: (2026)
Revisit Many-body Interaction Heat Current and Thermal Conductivity Calculation in Moment Tensor Potential/LAMMPS Interface
by: Tai, Siu Ting, et al.
Published: (2024)
by: Tai, Siu Ting, et al.
Published: (2024)
Accounting for the Quantum Capacitance of Graphite in Constant Potential Molecular Dynamics Simulations
by: Goloviznina, Kateryna, et al.
Published: (2024)
by: Goloviznina, Kateryna, et al.
Published: (2024)
Evaluating LLM-generated code for domain-specific languages: molecular dynamics with LAMMPS
by: Holbrook, Ethan, et al.
Published: (2026)
by: Holbrook, Ethan, et al.
Published: (2026)
User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
by: Mattoso, Samuel, et al.
Published: (2025)
by: Mattoso, Samuel, et al.
Published: (2025)
Accelerate Microstructure Evolution Simulation Using Graph Neural Networks with Adaptive Spatiotemporal Resolution
by: Fan, Shaoxun, et al.
Published: (2023)
by: Fan, Shaoxun, et al.
Published: (2023)
El Agente Sólido: A New Age(nt) for Solid State Simulations
by: Kumar, Sai Govind Hari, et al.
Published: (2026)
by: Kumar, Sai Govind Hari, et al.
Published: (2026)
Thermodynamic Insights into the Self-assembly of Zeolitic Imidazolate Frameworks from Computer Simulations
by: Méndez, Emilio, et al.
Published: (2024)
by: Méndez, Emilio, et al.
Published: (2024)
Machine Learning the Energetics of Electrified Solid/Liquid Interfaces
by: Bergmann, Nicolas, et al.
Published: (2025)
by: Bergmann, Nicolas, et al.
Published: (2025)
Observing Li Nucleation at Li Metal-Solid Electrolyte Interface in All-Solid-State Batteries
by: An, Yun, et al.
Published: (2024)
by: An, Yun, et al.
Published: (2024)
Determining the Dielectric Constant of Solid/Liquid Interfaces
by: Dadashi, Somaiyeh, et al.
Published: (2024)
by: Dadashi, Somaiyeh, et al.
Published: (2024)
Tuning and Suppression of YIG Magnetisation Dynamics via Antiferromagnetic Interface Coupling
by: Cespedes, Oscar, et al.
Published: (2025)
by: Cespedes, Oscar, et al.
Published: (2025)
Atomic-scale Imaging of Iodide-Gold Interactions in Nanoconfined Liquid-Solid Interfaces
by: Waszkiewicz, Oliver R., et al.
Published: (2026)
by: Waszkiewicz, Oliver R., et al.
Published: (2026)
Effects of Defects on Thermal Transport across Solid/Solid Heterogeneous Interfaces
by: Yin, Ershuai, et al.
Published: (2025)
by: Yin, Ershuai, et al.
Published: (2025)
Solid-State Reactions at Niobium-Germanium Interfaces in Hybrid Superconductor-Semiconductor Devices
by: Langa Jr., Bernardo, et al.
Published: (2024)
by: Langa Jr., Bernardo, et al.
Published: (2024)
Probing the Liquid Solid Interfaces of 2D SnSe MXene Battery Anodes at the Nanoscale
by: Worch, Lukas, et al.
Published: (2025)
by: Worch, Lukas, et al.
Published: (2025)
LPC3D: An Enhanced Parallel Software for Large-Scale Simulation of Adsorption in Porous Carbons and Supercapacitors
by: Lahrar, El Hassane, et al.
Published: (2026)
by: Lahrar, El Hassane, et al.
Published: (2026)
The Open Catalyst 2025 (OC25) Dataset and Models for Solid-Liquid Interfaces
by: Sahoo, Sushree Jagriti, et al.
Published: (2025)
by: Sahoo, Sushree Jagriti, et al.
Published: (2025)
Ionic Interdiffusion at Cathode-Solid-Electrolyte Interface: A Machine Learning-Assisted Multiscale Investigation and Mitigation Strategies
by: Ncube, Musawenkosi K., et al.
Published: (2025)
by: Ncube, Musawenkosi K., et al.
Published: (2025)
Simulation-based Super-Resolution EBSD for Measurements of Relative Deformation Gradient Tensors
by: Winkelmann, Aimo, et al.
Published: (2025)
by: Winkelmann, Aimo, et al.
Published: (2025)
Tight-Binding Models for Lone Pair, Heteroanionic Solids, and Application to Layered Oxyhalides
by: Ward, Emily G., et al.
Published: (2024)
by: Ward, Emily G., et al.
Published: (2024)
A new Surrogate Microstructure Generator for Porous Materials with Applications to the Buffer Layer of TRISO Nuclear Fuel Particles
by: Eisenhardt, Philipp, et al.
Published: (2025)
by: Eisenhardt, Philipp, et al.
Published: (2025)
A Comparative Study of Molecular Dynamics Approaches for Simulating Ionic Conductivity in Solid Lithium Electrolytes
by: Kabakibo, Dounia Shaaban, et al.
Published: (2026)
by: Kabakibo, Dounia Shaaban, et al.
Published: (2026)
Adjacent Sink Strengths Used in Multiscale Kinetic Rate Equation Simulations of Defects and Impurities in Solids
by: Ahlgren, Tommy
Published: (2026)
by: Ahlgren, Tommy
Published: (2026)
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)
Atomistic Simulations of Oxide-Water Interfaces using Machine Learning Potentials
by: Elsner, Jan, et al.
Published: (2025)
by: Elsner, Jan, et al.
Published: (2025)
F2: Offline Reinforcement Learning for Hamiltonian Simulation via Free-Fermionic Subroutine Compilation
by: Decker, Ethan, et al.
Published: (2025)
by: Decker, Ethan, et al.
Published: (2025)
A One-Dimensional Reduction Method for Calculating Thermal Expansion in Solids: Application to Orthorhombic Systems
by: Vasilyev, Dmitry
Published: (2026)
by: Vasilyev, Dmitry
Published: (2026)
Crystal-Structure Matches in Solid-Solid Phase Transitions
by: Wang, Fang-Cheng, et al.
Published: (2023)
by: Wang, Fang-Cheng, et al.
Published: (2023)
Distinguishing Carrier Transport and Interfacial Recombination at Perovskite-Transport Layer Interfaces Using Ultrafast Spectroscopy and Numerical Simulation
by: Butler-Caddle, Edward, et al.
Published: (2024)
by: Butler-Caddle, Edward, et al.
Published: (2024)
Solid Oxide Electrolysis Cells: Bridging Materials Development and Process System Engineering for Gigawatt-Scale Applications
by: Riegraf, Matthias, et al.
Published: (2025)
by: Riegraf, Matthias, et al.
Published: (2025)
Implementing Reactivity in Molecular Dynamics Simulations with Harmonic Force Fields
by: Winetrout, Jordan J., et al.
Published: (2021)
by: Winetrout, Jordan J., et al.
Published: (2021)
Similar Items
-
Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
by: Méndez, Emilio, et al.
Published: (2026) -
Phase Diagram of ZIF-4 Computed via Well-tempered Metadynamics
by: Mendez, Emilio, et al.
Published: (2024) -
Partially reactive force field for the UiO-66 metal-organic framework
by: Nawani, Akanksha, et al.
Published: (2026) -
Computer Simulation of the Growth of a Metal-Organic Framework Proto-crystal at Constant Chemical Potential
by: Gargari, Sahar Andarzi, et al.
Published: (2025) -
Graphene Growth on Copper Substrate by LAMMPS Simulation
by: Hong, Lizhe
Published: (2025)