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12 results in Keywords: Ion hydration

Physical Chemistry

Working Paper

Influence of Sub-angstrom Change in Interstitial Ion Size on Clay Swelling

Sai Adapa, Ateeque Malani

Version 1 posted 05 October 2020

520

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Physical Chemistry

Working Paper

Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide–Dihydrate Complexes

Pushp Bajaj, Debbie Zhuang, Paesani Lab

Version 1 posted 29 March 2019

604

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Theoretical and Computational Chemistry

Working Paper

A Method for Accurately Predicting Solvation Structure

Timothy Duignan, Gregory K. Schenter, Christopher J. Mundy, Xiu Song Zhao

Version 2 posted 11 June 2020

850

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Physical Chemistry

Working Paper

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

Brandon B. Bizzarro, Colin K. Egan, Paesani Lab

Version 2 posted 24 January 2019

890

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Physical Chemistry

Working Paper

Data-Driven Many-Body Models Enable a Quantitative Description of Chloride Hydration from Clusters to Bulk

Alessandro Caruso, Francesco Paesani

Version 1 posted 14 June 2021

312

Downloads

Physical Chemistry

Working Paper

Chemical Accuracy in Modeling Halide Ion Hydration from Many-Body Representations

Paesani Lab, Pushp Bajaj, Marc Riera

Version 1 posted 09 July 2018

1,189

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Physical Chemistry

Working Paper

Infrared Signatures of Isomer Selectivity and Symmetry Breaking in the Cs+(H2O)3 Complex Using Many-Body Potential Energy Functions

Marc Riera, Justin J. Talbot, Ryan P. Steele, Paesani Lab

Version 1 posted 12 May 2020

337

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Theoretical and Computational Chemistry

Working Paper

Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials

Debbie Zhuang, Marc Riera, Ruihan Zhou, Alexander Deary, Francesco Paesani

Version 2 posted 28 October 2022

441

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Theoretical and Computational Chemistry

Working Paper

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

Alessandro Caruso, Xuanyu Zhu, John L. Fulton, Francesco Paesani

Version 2 posted 20 September 2022

460

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Physical Chemistry

Working Paper

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1−3 Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations

Marc Riera, Sandra E. Brown, Paesani Lab

Version 1 posted 07 May 2018

784

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12 results in Ion hydration in Keywords: Ion hydration

Influence of Sub-angstrom Change in Interstitial Ion Size on Clay Swelling

Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide–Dihydrate Complexes

A Method for Accurately Predicting Solvation Structure

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

Data-Driven Many-Body Models Enable a Quantitative Description of Chloride Hydration from Clusters to Bulk

Chemical Accuracy in Modeling Halide Ion Hydration from Many-Body Representations

Infrared Signatures of Isomer Selectivity and Symmetry Breaking in the Cs+(H2O)3 Complex Using Many-Body Potential Energy Functions

Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1−3 Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations

12 results in Keywords: Ion hydration