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From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting

Rebecca L. Greenaway, Valentina Santolini, Angeles Pulido, Marc A. Little, Ben M. Alston, Michael Briggs, Graeme Day, Andrew I. Cooper, Kim Jelfs

Version 1 posted 24 July 2019

623

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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

614

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Materials Chemistry

Working Paper

Crystal Structure Prediction of Energetic Materials

Joseph E. Arnold, Graeme M. Day

Version 1 posted 13 June 2023

322

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Theoretical and Computational Chemistry

Working Paper

Machine Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes

Patrick W. V. Butler, Roohollah Hafizi, Graeme Day

Version 1 posted 27 October 2023

654

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1

Citations

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

499

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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

741

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Catalysis

Working Paper

Photocatalytic Proton Reduction by a Computationally Identified, Molecular Hydrogen-Bonded Framework

Catherine Aitchison, Christopher M. Kane, David P. McMahon, Peter Spackman, Angeles Pulido, Xiaoyan Wang, Liam Wilbraham, Linjiang Chen, Rob Clowes, Martijn Zwijnenburg, Seb Sprick, Marc Little, Graeme Day, Andrew I. Cooper

Version 1 posted 23 December 2019

510

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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

466

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Physical Chemistry

Working Paper

Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling

Shiyue Yang, Graeme Day

Version 1 posted 16 October 2020

548

Downloads

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

1,125

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18 results in Graeme Day in Authors: Graeme Day

From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

Crystal Structure Prediction of Energetic Materials

Machine Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes

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

Photocatalytic Proton Reduction by a Computationally Identified, Molecular Hydrogen-Bonded Framework

Minimizing Polymorphic Risk Through Cooperative Computational and Experimental Exploration

Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling

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

18 results in Authors: Graeme Day