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Physical Chemistry

Working Paper

NaCl Ion Pairing at Liquid-Insulator and Liquid-Conductor Interfaces

Amro Dodin

Version 1 posted 20 December 2024

0

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Theoretical and Computational Chemistry

Working Paper

A database of molecular properties integrated in the Materials Project

Evan Walter Clark Spotte-Smith, Orion Archer Cohen, Samuel Blau, Jason Munro, Ruoxi Yang, Rishabh Guha, Hetal Patel, Sudarshan Vijay, Patrick Huck, Ryan Kingsbury, Matthew Horton, Kristin Persson

Version 3 posted 04 October 2023

1,026

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Physical Chemistry

Working Paper

The Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability

Benjamin Rehl, Julianne M. Gibbs

Version 1 posted 30 November 2020

601

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Chemical Engineering and Industrial Chemistry

Working Paper

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

Timothy Duignan, Xiu Song Zhao

Version 2 posted 08 September 2021

436

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Earth, Space, and Environmental Chemistry

Working Paper

Water Structure on Mica Surfaces: Investigating the Effect of Cations

Jiarun Zhou, Nurun Nahar Lata, Sapna Sarupria, will cantrell

Version 1 posted 20 September 2019

774

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2

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Physical Chemistry

Working Paper

Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions

Leif Jacobson, James Stevenson, Farhad Ramezanghorbani, Delaram Ghoreishi, Karl Leswing, Ed Harder, Robert Abel

Version 3 posted 21 February 2022

1,838

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Physical Chemistry

Working Paper

Molecular insights into the influence of ions on water structure. I. Alkali metal ions in solution

Roya Savoj, Henry Agnew, Ruihan Zhou, Francesco Paesani

Version 2 posted 05 February 2024

415

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Theoretical and Computational Chemistry

Working Paper

Molecular-Level Understanding of the Influence of Ions and Water on HMGB1 Adsorption Induced by Surface Hydroxylation of Titanium Implants

Dineli T. S. Ranathunga, Alexandra Arteaga, Claudia C. Biguetti, Danieli C. Rodrigues, Steven O. Nielsen

Version 1 posted 29 April 2021

254

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Theoretical and Computational Chemistry

Working Paper

Teaching a Neural Network to Attach and Detach Electrons from Molecules

Roman Zubatyuk, Justin Smith, Benjamin T. Nebgen, Sergei Tretiak, Olexandr Isayev

Version 2 posted 12 April 2021

1,648

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3

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Materials Chemistry

Working Paper

Water Structure in the Electrical Double Layer and the Contributions to the Total Interfacial Potential at Different Surface Charge Densities

Benjamin Rehl, Emily Ma, Shyam Parshotam, Emma L. DeWalt-Kerian, Tianli Liu, Franz M. Geiger, Julianne M. Gibbs

Version 4 posted 18 July 2022

1,636

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14 results in Ions, Coarse grained Simulation, SIRAH in Keywords: Ions, Coarse grained Simulation, SIRAH

NaCl Ion Pairing at Liquid-Insulator and Liquid-Conductor Interfaces

A database of molecular properties integrated in the Materials Project

The Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

Water Structure on Mica Surfaces: Investigating the Effect of Cations

Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions

Molecular insights into the influence of ions on water structure. I. Alkali metal ions in solution

Molecular-Level Understanding of the Influence of Ions and Water on HMGB1 Adsorption Induced by Surface Hydroxylation of Titanium Implants

Teaching a Neural Network to Attach and Detach Electrons from Molecules

Water Structure in the Electrical Double Layer and the Contributions to the Total Interfacial Potential at Different Surface Charge Densities

14 results in Keywords: Ions, Coarse grained Simulation, SIRAH