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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

427

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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

757

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2

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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

1,639

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3

Citations

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

972

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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

371

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Theoretical and Computational Chemistry

Working Paper

Exploring Ion Polarizabilities and Their Correlation with Van der Waals Radii: A Theoretical Investigation

Madelyn Smith, Richa Khatiwada, Pengfei Li

Version 3 posted 13 August 2024

345

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Theoretical and Computational Chemistry

Working Paper

Development and Application of ReaxFF Methodology for Understanding the Chemical Dynamics of Metal Carbonates in Aqueous Solutions

Nabankur Dasgupta, Chen Chen, Adri van Duin

Version 1 posted 21 October 2021

630

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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

1,804

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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

1,601

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Physical Chemistry

Working Paper

A consistent picture of phosphate–divalent cation binding from models with implicit and explicit electronic polarization

Julie Puyo, Marie Juillé, Jérôme Hénin, Carine Clavaguéra, Elise Duboué-Dijon

Version 2 posted 27 April 2022

414

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

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

Water Structure on Mica Surfaces: Investigating the Effect of Cations

Teaching a Neural Network to Attach and Detach Electrons from Molecules

A database of molecular properties integrated in the Materials Project

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

Exploring Ion Polarizabilities and Their Correlation with Van der Waals Radii: A Theoretical Investigation

Development and Application of ReaxFF Methodology for Understanding the Chemical Dynamics of Metal Carbonates in Aqueous Solutions

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

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

A consistent picture of phosphate–divalent cation binding from models with implicit and explicit electronic polarization

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