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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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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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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

Citations

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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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

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 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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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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Refine Search

9 results in materials modelling in Keywords: materials modelling

STK: A Python Toolkit for Supramolecular Assembly

Approximate Models for the Lattice Thermal Conductivity of Alloy Thermoelectrics

pywindow: Automated Structural Analysis of Molecular Pores

Anharmonic and entropic stabilisation of cubic zirconia from first principles

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

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

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

PerQueue: Managing Complex and Dynamic Workflows

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

9 results in Keywords: materials modelling