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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

230

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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

563

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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

398

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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

510

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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

267

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Materials Science

Working Paper

Lifting Hofmeister’s curse: Impact of cations on diffusion, hydrogen bonding and clustering of water

Mario González-Jiménez, Zhiyu Liao, Elen Williams, Klaas Wynne

Version 1 posted 29 August 2023

144

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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

808

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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 1 posted 12 April 2024

76

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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

1,578

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3

Citations

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

695

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2

Citations

Refine Search

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

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

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

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

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

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

Lifting Hofmeister’s curse: Impact of cations on diffusion, hydrogen bonding and clustering of water

A database of molecular properties integrated in the Materials Project

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

Teaching a Neural Network to Attach and Detach Electrons from Molecules

Water Structure on Mica Surfaces: Investigating the Effect of Cations

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