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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

543

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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

576

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Organic Chemistry

Working Paper

Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps

Seyed Mohamad Moosavi, Henglu Xu, Linjiang Chen, Andrew I. Cooper, Berend Smit

Version 1 posted 07 February 2020

527

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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

1,076

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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

414

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Materials Chemistry

Working Paper

Global analysis of crystal energy landscapes: applying the threshold algorithm to molecular crystal structures

Shiyue Yang, Graeme Day

Version 1 posted 17 November 2021

469

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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

727

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Theoretical and Computational Chemistry

Working Paper

Reducing Crystal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynamics Simulations

Nicholas Francia, Louise Price, Matteo Salvalaglio

Version 1 posted 10 May 2021

274

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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

368

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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

752

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1

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35 results in crystal Structure Prediction in Keywords: crystal Structure Prediction

Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps

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

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

Global analysis of crystal energy landscapes: applying the threshold algorithm to molecular crystal structures

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

Reducing Crystal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynamics Simulations

Global Search for Structures of Carbon Crystal Under Ultrahigh Pressure

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

35 results in Keywords: crystal Structure Prediction