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Physical Chemistry

Working Paper

Approximate Models for the Lattice Thermal Conductivity of Alloy Thermoelectrics

Jonathan Skelton

Version 2 posted 03 June 2021

442

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Theoretical and Computational Chemistry

Working Paper

pywindow: Automated Structural Analysis of Molecular Pores

Marcin Miklitz, Kim Jelfs

Version 1 posted 23 July 2018

812

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1

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Theoretical and Computational Chemistry

Working Paper

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Jack Yang, Sandip De, Joshua E Campbell, Sean Li, Michele Ceriotti, Graeme Day

Version 2 posted 27 April 2018

1,115

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Materials Chemistry

Working Paper

Low-cost Vibrational Free Energies in Solid Solutions with Machine Learning Force Fields

Kasper Tolborg, Aron Walsh

Version 1 posted 10 November 2023

397

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Theoretical and Computational Chemistry

Working Paper

STK: A Python Toolkit for Supramolecular Assembly

Lukas Turcani, Enrico Berardo, Kim Jelfs

Version 1 posted 12 April 2018

1,483

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1

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Materials Chemistry

Working Paper

Anharmonic and entropic stabilisation of cubic zirconia from first principles

Kasper Tolborg, Aron Walsh

Version 1 posted 09 November 2022

510

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1

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Materials Chemistry

Working Paper

Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks

Matthias Golomb, Kasper Tolborg, Joaquín Calbo, Aron Walsh

Version 1 posted 15 November 2022

220

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Materials Chemistry

Working Paper

Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles

Alex Squires, Daniel Davies, Sunghyun Kim, David Scanlon, Aron Walsh, Benjamin Morgan

Version 2 posted 02 July 2021

1,389

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1

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Materials Science

Working Paper

PerQueue: Managing Complex and Dynamic Workflows

Benjamin Sjølin, William Hansen, Armando Antonio Morin-Martinez, Martin Hoffmann Petersen, Laura Hannemose Rieger, Tejs Vegge, Juan Maria Garcia-Lastra, Ivano Eligio Castelli

Version 1 posted 16 May 2024

212

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9 results in Materials modelling in Keywords: Materials modelling

Approximate Models for the Lattice Thermal Conductivity of Alloy Thermoelectrics

pywindow: Automated Structural Analysis of Molecular Pores

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Low-cost Vibrational Free Energies in Solid Solutions with Machine Learning Force Fields

STK: A Python Toolkit for Supramolecular Assembly

Anharmonic and entropic stabilisation of cubic zirconia from first principles

Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks

Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles

PerQueue: Managing Complex and Dynamic Workflows

9 results in Keywords: Materials modelling