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Materials Science

Working Paper

Automated navigation of condensate phase behavior with active machine learning

Yannick Leurs, Willem van den Hout, Andrea Gardin, Joost van Dongen, Jan van Hest, Francesca Grisoni, Luc Brunsveld

Version 1 posted 04 December 2024

339

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Physical Chemistry

Working Paper

Experimental and Topological Determination of the Pressure-Temperature Phase Diagram of Racemic Etifoxine, a Pharmaceutical Ingredient with Anxiolytic Properties

Maria Barrio, Hassan Allouchi, Josep-Lluis Tamarit, René Céolin, L Berthon-Cédille, Ivo Rietveld

Version 1 posted 13 November 2019

249

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Materials Science

Working Paper

Phase Diagram and Cation Dynamics of Mixed MA1-xFAxPbBr3 Hybrid Perovskites

Mantas Simenas, Sergejus Balčiūnas, Sarunas Svirskas, Martynas Kinka, Maciej Ptak, Vidmantas Kalendra, Anna Gągor, Daria Szewczyk, Adam Sieradzki, Robertas Grigalaitis, Aron Walsh, Mirosław Mączka, Jūras Banys

Version 1 posted 19 May 2021

386

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Theoretical and Computational Chemistry

Working Paper

Capturing Molecular Interactions in Graph Neural Networks: A Case Study in Multi-Component Phase Equilibrium

Shiyi Qin, Shengli Jiang, Jianping Li, Prasanna Balaprakash, Reid Van Lehn, Victor Zavala

Version 2 posted 23 September 2022

1,818

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Inorganic Chemistry

Working Paper

Pressure Promoted Low-Temperature Melting of Metal-Organic Frameworks

Remo N. Widmer, Giulio I. Lampronti, Simone Anzellini, Romain Gaillac, Stefan Farsang, Chao Zhou, Ana M. Belenguer, Hannah Palmer, Annette K. Kleppe, Michael T. Wharmby, Simon A. T. Redfern, François-Xavier Coudert, Simon G. MacLeod, Thomas Bennett

Version 3 posted 28 June 2018

1,200

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1

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Chemical Engineering and Industrial Chemistry

Working Paper

Molecular simulation of activity coefficients and the phase diagram of CH3OH-CO2 binary system

Jianbo Li, Lichang Wang

Version 1 posted 07 February 2023

282

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Polymer Science

Working Paper

Neural Network-Driven Exploration of Solvophilic Block Size Effects in Polymerization-Induced Self-Assembly: From 2D To 3D Comprehensive Pseudo-Phase Diagram

Erika Paola Fonseca Parra, jihad Oumerri, Ana Arteni Andrea, Jean-Luc Six, Steven Peter Armes, khalid ferji

Version 1 posted 24 September 2024

207

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Physical Chemistry

Working Paper

Methylammonium Lead Iodide across Physical Space -- Phase Boundaries and Structural Collapse

Pelayo Marin-Villa, Mattia Gaboardi, Boby Joseph, Frederico Alabarse, Jeff Armstrong, Kacper Druzbicki, FELIX FERNANDEZ-ALONSO

Version 1 posted 02 September 2024

164

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Theoretical and Computational 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

1,115

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Physical Chemistry

Working Paper

Overcoming a Solid Solution System on Chiral Resolution: Combining Thermodynamics of Crystallization and Kinetics of Enantioselective Dissolution

Ryusei Oketani, Koki Shiohara, Ichiro Hisaki

Version 1 posted 14 February 2023

193

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Refine Search

16 results in Phase Diagram in Keywords: Phase Diagram

Automated navigation of condensate phase behavior with active machine learning

Experimental and Topological Determination of the Pressure-Temperature Phase Diagram of Racemic Etifoxine, a Pharmaceutical Ingredient with Anxiolytic Properties

Phase Diagram and Cation Dynamics of Mixed MA1-xFAxPbBr3 Hybrid Perovskites

Capturing Molecular Interactions in Graph Neural Networks: A Case Study in Multi-Component Phase Equilibrium

Pressure Promoted Low-Temperature Melting of Metal-Organic Frameworks

Molecular simulation of activity coefficients and the phase diagram of CH3OH-CO2 binary system

Neural Network-Driven Exploration of Solvophilic Block Size Effects in Polymerization-Induced Self-Assembly: From 2D To 3D Comprehensive Pseudo-Phase Diagram

Methylammonium Lead Iodide across Physical Space -- Phase Boundaries and Structural Collapse

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

Overcoming a Solid Solution System on Chiral Resolution: Combining Thermodynamics of Crystallization and Kinetics of Enantioselective Dissolution

16 results in Keywords: Phase Diagram