:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Mathews, Samuel, Zhu, Xiaodan, Guerra, Andr'e, Servio, Phillip, Rey, Alejandro D.
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2604.12861
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Molecular dynamics characterization of the interfacial structure and forces of the methane-ethane sII gas hydrate interface
by: Mathews, Samuel, et al.
Published: (2024)

Guest Editorial: Special Topic on Software for Atomistic Machine Learning
by: Rupp, Matthias, et al.
Published: (2024)

Simultaneous Crystallization Effects in Multiple Levitated Plasma-Functionalized Graphene Nanoflake Nanofluid Droplets
by: McElligott, Adam, et al.
Published: (2024)

Exploratory Study on Carbon Dioxide Blends With Low‐GWP Working Fluids for Medium and High‐Temperature Heat Pumps Under Step Pressure
by: Lingling Sun, et al.
Published: (2025)

Enhanced Carbon Dioxide Capture: Adsorption and Physicochemical Properties of SBA‐15 Mesoporous Silica
by: Shalini Mahendran, et al.
Published: (2025)

Application of COF Materials in Carbon Dioxide Electrocatalytic Reduction
by: Haiping Wang, et al.
Published: (2025)

Evolution of Interfacial Hydration Structure Induced by Ion Condensation and Correlation Effects
by: Li, Han, et al.
Published: (2024)

Foundation Models for Atomistic Simulation of Chemistry and Materials
by: Yuan, Eric C. -Y., et al.
Published: (2025)

The Ramanujan-Petersson and Selberg conjectures for Maass forms
by: Unterberger, Andr'e
Published: (2020)

Capture of Sulfur Dioxide in Ship Exhaust Gas by Tertiary Amine Absorbents
by: Kwanghwi Kim, et al.
Published: (2024)

Multicomponent Reactions Involving Carbon Dioxide (CO 2 ) and Isocyanides
by: Yi‐Ming Chen, et al.
Published: (2026)

Thermodynamic Analysis of the Oxidation of Ethane to Ethylene with Carbon Dioxide
by: Chen Li, et al.
Published: (2025)

Measurement and Modeling of the Solubility of Mebeverine Hydrochloride in Supercritical Carbon Dioxide
by: Seyed Ali Sajadian, et al.
Published: (2024)

Scalable Reactive Atomistic Dynamics with GAIA
by: Song, Suhwan, et al.
Published: (2025)

Effects of Pyrolysis Control Parameters on the Structural Properties of Biomass‐Derived Activated Carbon Materials and Their Energy Applications
by: Meenal Gupta, et al.
Published: (2025)

Direct Methane to Methanol Conversion: An Overview of Non‐Syn Gas Catalytic Strategies
by: Anjana Rajeev, et al.
Published: (2025)

Harnessing AtomisticSkills for Agentic Atomistic Research
by: Deng, Bowen, et al.
Published: (2026)

Is the Electron Hydrated Through Covalent Sharing?
by: Sajeev, Y.
Published: (2025)

Uncertainty and Exploration of Deep Learning-based Atomistic Models for Screening Molten Salt Properties and Compositions
by: Lam, Stephen T., et al.
Published: (2024)

Recast Solubility Models for Correlating Solubility of Solid Drugs in Supercritical Carbon Dioxide
by: Raghavan Amrithaa, et al.
Published: (2025)

CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
by: Brookes, Samuel G. H., et al.
Published: (2025)

Revealing the Atomistic Mechanism of Rare Events in Molecular Dynamics
by: Kresse, Jakob J., et al.
Published: (2025)

Photoelectrochemical Technology for Solar Fuel: Green Hydrogen, Carbon Dioxide Capture, and Ammonia Production
by: Lorna Jeffery Minggu, et al.
Published: (2024)

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

Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption
by: Sodomaco, Sveva, et al.
Published: (2025)

Cannabigerol Extraction from a Cannabis Cultivar Using a Supercritical Carbon Dioxide Process
by: Lucia Baldino, et al.
Published: (2025)

RNA Dynamics and Interactions Revealed through Atomistic Simulations
by: Languin-Cattoën, Olivier, et al.
Published: (2025)

Path Integral Methods in Atomistic Modelling: An Introduction
by: Ceriotti, Michele, et al.
Published: (2026)

Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations
by: Hou, Bokang, et al.
Published: (2025)

Atomistic Descriptor Optimization Using Complementary Euclidean and Geodesic Distance Information
by: Iyer, Gopal R., et al.
Published: (2024)

Black-Box Uncertainty Estimation for Deep Learning Models in Atomistic Simulations
by: Fonea, Idan, et al.
Published: (2025)

Atomistic Insights into Carbon Dioxide Sequestration in Natural Gas Hydrates in the Presence of Mixture of Flue and Noble Gases
by: Satyam Singh, et al.
Published: (2024)

Ultrafast Relaxation Dynamics of Inner-Shell Vacancies in Hydrated Pyrrole
by: Wang, Kedong, et al.
Published: (2025)

SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
by: Saxe, Paul, et al.
Published: (2025)

Robustness of Local Predictions in Atomistic Machine Learning Models
by: Chong, Sanggyu, et al.
Published: (2023)

Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations
by: Zhang, Mengke, et al.
Published: (2025)

Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
by: Hilfiker, Mathias, et al.
Published: (2025)

Hybrid Atomistic-Parametric Decoherence Model for Molecular Spin Qubits
by: Aruachan, Katy, et al.
Published: (2025)

The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
by: Gawkowski, Mikołaj J., et al.
Published: (2025)

Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
by: Chaudhuri, Shayantan, et al.
Published: (2024)