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Chemical Science
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January 28, 2026
From crystal structure prediction to polymorphic behaviour: Monte Carlo threshold mapping of crystal energy landscapes
Pedro Juan-Royo, Graeme M Day
Journal of Chemical Theory and Computation
|
June 23, 2026
Accelerating Prediction of Complex Molecular Crystals by Sensible Selection of Asymmetric Units
Jordan A Dorrell, Graeme M Day
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
August 4, 2016
Introduction to the special issue on crystal structure prediction
Graeme M Day, Carl Henrik Görbitz
Crystal Growth & Design
|
November 10, 2025
An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction
Jennie Martin, Michele Ceriotti, Graeme M Day
Proceedings of the National Academy of Sciences of the United States of America
|
May 30, 2023
Reducing overprediction of molecular crystal structures via threshold clustering
Patrick W V Butler, Graeme M Day
Crystal Growth & Design
|
February 9, 2026
Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown
Petr Touš, Graeme M Day, Ctirad Červinka
Physical Chemistry Chemical Physics : PCCP
|
May 13, 2010
Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals
Carl Henrik Görbitz, Bjørn Dalhus, Graeme M Day
Physical Chemistry Chemical Physics : PCCP
|
May 28, 2016
Accurate force fields and methods for modelling organic molecular crystals at finite temperatures
Jonas Nyman, Orla Sheehan Pundyke, Graeme M Day
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|
October 26, 2020
Structure prediction of crystals, surfaces and nanoparticles
Scott M Woodley, Graeme M Day, R Catlow
Journal of Chemical Theory and Computation
|
March 1, 2019
Machine-Learned Fragment-Based Energies for Crystal Structure Prediction
David McDonagh, Chris-Kriton Skylaris, Graeme M Day
Page
of 11
Search research articles
Search
Showing results (11-20 of 108) with videos related to
Sort By:
Page
of 11
Chemical Science
|
January 28, 2026
From crystal structure prediction to polymorphic behaviour: Monte Carlo threshold mapping of crystal energy landscapes
Pedro Juan-Royo, Graeme M Day
Journal of Chemical Theory and Computation
|
June 23, 2026
Accelerating Prediction of Complex Molecular Crystals by Sensible Selection of Asymmetric Units
Jordan A Dorrell, Graeme M Day
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
August 4, 2016
Introduction to the special issue on crystal structure prediction
Graeme M Day, Carl Henrik Görbitz
Crystal Growth & Design
|
November 10, 2025
An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction
Jennie Martin, Michele Ceriotti, Graeme M Day
Proceedings of the National Academy of Sciences of the United States of America
|
May 30, 2023
Reducing overprediction of molecular crystal structures via threshold clustering
Patrick W V Butler, Graeme M Day
Crystal Growth & Design
|
February 9, 2026
Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown
Petr Touš, Graeme M Day, Ctirad Červinka
Physical Chemistry Chemical Physics : PCCP
|
May 13, 2010
Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals
Carl Henrik Görbitz, Bjørn Dalhus, Graeme M Day
Physical Chemistry Chemical Physics : PCCP
|
May 28, 2016
Accurate force fields and methods for modelling organic molecular crystals at finite temperatures
Jonas Nyman, Orla Sheehan Pundyke, Graeme M Day
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|
October 26, 2020
Structure prediction of crystals, surfaces and nanoparticles
Scott M Woodley, Graeme M Day, R Catlow
Journal of Chemical Theory and Computation
|
March 1, 2019
Machine-Learned Fragment-Based Energies for Crystal Structure Prediction
David McDonagh, Chris-Kriton Skylaris, Graeme M Day
Page
of 11