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Chemistry

Working Paper

Simulation Meets Experiment: Unraveling the Properties of Water in Metal-Organic Frameworks Through Vibrational Spectroscopy

Kelly M. Hunter, Jackson Wagner, Mark Kalaj, Wei Xiong, Paesani Lab, Francesco Paesani

Version 1 posted 06 April 2021

367

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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

1,380

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Chemistry

Working Paper

Realistic phase diagram of water from "first principles" data-driven quantum simulations

Sigbjørn L. Bore, Francesco Paesani

Version 2 posted 15 May 2023

989

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Chemistry

Working Paper

Anti-Arrhenius Passage of Gaseous Molecules through 2D Membranes

Petr Dementyev, Armin Gölzhäuser

Version 1 posted 06 September 2022

181

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1

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Chemistry

Working Paper

Revealing Silica's pH-Dependent Second Harmonic Generation Response with Overcharging

Shyam Parshotam, Wentong Zhang, Benjamin Rehl, Akemi Darlington, Md. Delwar H. Sikder, Alex Brown, Julianne M. Gibbs

Version 1 posted 16 February 2023

133

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Chemistry

Working Paper

Anion Specific Effects Drive the Formation of Li-Salt Based Aqueous Biphasic Systems

Nicolas Dubouis, Arthur France-Lanord, Amandine Brige, Mathieu Salanne, Alexis Grimaud

Version 1 posted 26 February 2021

446

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Chemistry

Working Paper

Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds

Joel Bowman, Qi Yu, Chen Qu, Paul Houston, Riccardo Conte, Apurba Nandi

Version 1 posted 28 March 2023

213

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Chemistry

Working Paper

Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical

Artur Mardyukov, Federico Hernandez, Lijuan Song, Rachel Crespo-Otero, Peter Richard Schreiner

Version 1 posted 12 March 2024

156

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Chemistry

Working Paper

Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study

Marc Riera, Eric Yeh, Paesani Lab

Version 1 posted 06 December 2019

693

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Chemistry

Working Paper

Assessing the Accuracy of the SCAN Functional for Water Through a Many-Body Analysis of the Adiabatic Connection Formula

Eleftherios Lambros, Jie Hu, Francesco Paesani, Paesani Lab

Version 2 posted 15 March 2021

377

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129 results in Water in Keywords: Water

Simulation Meets Experiment: Unraveling the Properties of Water in Metal-Organic Frameworks Through Vibrational Spectroscopy

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

Realistic phase diagram of water from "first principles" data-driven quantum simulations

Anti-Arrhenius Passage of Gaseous Molecules through 2D Membranes

Revealing Silica's pH-Dependent Second Harmonic Generation Response with Overcharging

Anion Specific Effects Drive the Formation of Li-Salt Based Aqueous Biphasic Systems

Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds

Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical

Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study

Assessing the Accuracy of the SCAN Functional for Water Through a Many-Body Analysis of the Adiabatic Connection Formula

129 results in Keywords: Water