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A Framework for Quantifying Uncertainty in DFT Energy Corrections

Amanda Wang, Ryan Kingsbury, Matthew McDermott, Matthew Horton, Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, Kristin Persson

Version 1 posted 19 May 2021

1,895

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Physical Chemistry

Working Paper

Chasing Aqueous Biphasic Systems from simple salts by exploring the LiTFSI/LiCl/H2O phase diagram

Nicolas Dubouis, Chanbum Park, Michael Deschamps, Soufiane Abdelghani-Idrissi, Matej Kanduč, Annie Colin, Mathieu Salanne, Joachim Dzubiella, Alexis Grimaud, Benjamin Rotenberg

Version 4 posted 27 February 2019

1,220

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Polymer Science

Working Paper

Effects of Non-Electrostatic Intermolecular Interactions on the Phase Behavior of pH-Sensitive Polyelectrolyte Complexes

Lu Li, Samanvaya Srivastava, Siqi Meng, Jeffrey Ting, Matthew Tirrell

Version 2 posted 30 April 2020

980

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2

Citations

Materials Science

Working Paper

Phase Dependent Encapsulation and Release Profile of ZIF-Based Biocomposites

Francesco Carraro, Miriam Velasquez, Efwita Astria, Weibin Liang, liam Twight, chiara parise, meng ge, Zhehao Huang, Raffaele Ricco, Xiaodong Zou, laura villanova, C. Oliver Kappe, Christian Doonan, paolo falcaro

Version 1 posted 06 November 2019

693

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Materials Science

Working Paper

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Matthew Kroonblawd, H. Keo Springer

Version 1 posted 15 November 2021

282

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Materials Chemistry

Working Paper

Phase Stability of the Tin Monochalcogenides SnS and SnSe: A Quasi-Harmonic Lattice-Dynamics Study

Ioanna Pallikara, Jonathan Skelton

Version 3 posted 19 August 2021

1,138

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Catalysis

Working Paper

Cu-supported ZnO in Conditions of CO2 Reduction to Methanol: Why 0.2 ML Coverage?

Robert Lavroff, Edison Cummings, Kaustubh Sawant, Zisheng Zhang, Philippe Sautet, Anastassia Alexandrova

Version 1 posted 23 October 2024

222

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Materials Science

Working Paper

Stability of oxidized states of ceria-supported PtOx particles under a wide range of gas-phase conditions

Jon Eunan Quinlivan Domínguez, Konstantin Neyman, Albert Bruix

Version 1 posted 19 October 2021

307

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Chemical Engineering and Industrial Chemistry

Working Paper

Detecting Solution Phase Behavior in Particle Simulations

James McDonagh, William Swope, David Bray, Richard Anderson, Michael Johnston

Version 1 posted 28 February 2023

446

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Physical Chemistry

Working Paper

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

Marc Riera, Alan Hirales, Raja Ghosh, Paesani Lab

Version 1 posted 05 October 2020

509

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13 results in Phase Diagrams in Keywords: Phase Diagrams

A Framework for Quantifying Uncertainty in DFT Energy Corrections

Chasing Aqueous Biphasic Systems from simple salts by exploring the LiTFSI/LiCl/H2O phase diagram

Effects of Non-Electrostatic Intermolecular Interactions on the Phase Behavior of pH-Sensitive Polyelectrolyte Complexes

Phase Dependent Encapsulation and Release Profile of ZIF-Based Biocomposites

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Phase Stability of the Tin Monochalcogenides SnS and SnSe: A Quasi-Harmonic Lattice-Dynamics Study

Cu-supported ZnO in Conditions of CO2 Reduction to Methanol: Why 0.2 ML Coverage?

Stability of oxidized states of ceria-supported PtOx particles under a wide range of gas-phase conditions

Detecting Solution Phase Behavior in Particle Simulations

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

13 results in Keywords: Phase Diagrams