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Physical Chemistry

Working Paper

Evolutionary Chemical Space Exploration for Functional Materials: Computational Organic Semiconductor Discovery

Chi Y. Cheng, Josh E. Campbell, Graeme Day

Version 1 posted 30 January 2020

735

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Physical Chemistry

Working Paper

Minimizing Polymorphic Risk Through Cooperative Computational and Experimental Exploration

Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme Day, Jonathan Steed

Version 1 posted 25 June 2020

455

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Physical Chemistry

Working Paper

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

David McDonagh, Chris-Kriton Skylaris, Graeme Day

Version 1 posted 14 January 2019

602

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Materials Science

Working Paper

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 21 February 2020

788

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1

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Theoretical and Computational Chemistry

Working Paper

Ab Initio Prediction of Metal-Organic Framework Structures

James P. Darby, Mihails Arhangelskis, Athanassios D. Katsenis, Joseph Marrett, Tomislav Friscic, Andrew J. Morris

Version 2 posted 10 June 2019

1,315

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Theoretical and Computational Chemistry

Working Paper

Global Search for Structures of Carbon Crystal Under Ultrahigh Pressure

Makito Takagi, Satoshi Maeda

Version 1 posted 13 April 2020

389

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Physical Chemistry

Working Paper

Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

Olga Egorova, Roohollah Hafizi, David C. Woods, Graeme Day

Version 1 posted 03 June 2020

576

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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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Theoretical and Computational Chemistry

Working Paper

Pre-Nucleation Clusters Predict Crystal Structures in Models of Chiral Molecules

John E. Carpenter, Michael Gruenwald

Version 1 posted 16 July 2021

466

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Materials Chemistry

Working Paper

The effect of [n]-helicene length on crystal packing

Julia Schmidt, Emma Wolpert, Grace Sparrow, Erin Johnson, Kim Jelfs

Version 1 posted 11 August 2023

185

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Refine Search

41 results in Crystal Structure Prediction in Keywords: Crystal Structure Prediction

Evolutionary Chemical Space Exploration for Functional Materials: Computational Organic Semiconductor Discovery

Minimizing Polymorphic Risk Through Cooperative Computational and Experimental Exploration

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Ab Initio Prediction of Metal-Organic Framework Structures

Global Search for Structures of Carbon Crystal Under Ultrahigh Pressure

Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

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

Pre-Nucleation Clusters Predict Crystal Structures in Models of Chiral Molecules

The effect of [n]-helicene length on crystal packing

41 results in Keywords: Crystal Structure Prediction