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Theoretical and Computational Chemistry

Working Paper

A “short blanket” dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions?

Yaoguang Zhai, Alessandro Caruso, Sigbjørn L. Bore, Zhishang Luo, Francesco Paesani

Version 5 posted 01 February 2023

1,495

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Physical Chemistry

Working Paper

Ionization differences between weak and strong electrolytes: the role of protonic quantum effects as perturbed by dielectric relaxation spectroscopy

Vasily Artemov, Alexander Ryzhov, Henni Ouerdane, Keith Stevenson

Version 1 posted 02 August 2021

602

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1

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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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Catalysis

Working Paper

Micellar photocatalysis enables divergent C-H arylation and N dealkylation of benzamides via N-acyliminium cations

Martyna Cybularczyk-Cecotka, Jędrzej Predygier, Stefano Crespi, Joanna Szczepanik, Maciej Giedyk

Version 2 posted 17 January 2022

796

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Theoretical and Computational Chemistry

Working Paper

Linear Correlation Models for the Redox Potential of Organic Molecules in Aqueous Solutions

Jessica C. Ortiz-Rodríguez, Juan A. Santana, Dalvin D Méndez-Hernández

Version 1 posted 21 October 2019

673

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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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7 results in aqueous solutions in Keywords: aqueous solutions

A “short blanket” dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions?

Ionization differences between weak and strong electrolytes: the role of protonic quantum effects as perturbed by dielectric relaxation spectroscopy

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

Micellar photocatalysis enables divergent C-H arylation and N dealkylation of benzamides via N-acyliminium cations

Linear Correlation Models for the Redox Potential of Organic Molecules in Aqueous Solutions

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

7 results in Keywords: aqueous solutions