Graeme M. Day

发表

Background data set for "Convergence properties of crystal structure prediction by quasi-random sampling"

David H. Case, Josh E. Campbell, Peter J. Bygrave, 2015 .

Additional Computational data (related to "Functional materials discovery using energy–structure–function maps" manuscript)

Daniel Holden, Andrew I. Cooper, Graeme M. Day, 2017 .

Can vibrational, mechanical, and morphological calculations aid in polymorph prediction?

Graeme M. Day, Sarah L. Price, 2002 .

Major Advances Made in Predicting Crystal Structures : Findings of International Test Have Implications for Pharmaceutical Development

Graeme M. Day, 2008 .

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

David H. Case, Josh E. Campbell, Peter J. Bygrave, 2015, Journal of chemical theory and computation.

Reticular Synthesis of Porous Molecular 1-Dimensional Nanotubes and 3-Dimensional Networks

Xiaofeng Wu, Andrew I. Cooper, Graeme M. Day, 2016 .

AI3SD Video: Skills4Scientists - Poster & Careers Symposium - Poster Compilation

Simon J. Coles, Chris-Kriton Skylaris, Graeme M. Day, 2021 .

AI3SD Video: Accelerating structure prediction models for materials discovery

Graeme M. Day, 2021 .

Cocrystallization by Freeze-Drying: Preparation of Novel Multicomponent Crystal Forms

William Jones, Graeme M. Day, G. Day, 2013 .

Effect of fluorination on molecular conformation in the solid state: tuning the conformation of cocrystal formers

William Jones, Graeme M. Day, David G. Reid, 2011 .

An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures

William Jones, Ning Shan, Graeme M. Day, 2004 .

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

Claire S. Adjiman, Julio C. Facelli, Constantinos C. Pantelides, 2011, Acta crystallographica. Section B, Structural science.

Beyond the isotropic atom model in crystal structure prediction of rigid molecules: atomic multipoles versus point charges

William Jones, W. D. Sam Motherwell, Graeme M. Day, 2005 .

Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape

Graeme M. Day, G. Day, H. G. Thompson, 2014 .

Functional materials discovery using energy–structure–function maps

Andrew I. Cooper, Graeme M. Day, Marc A. Little, 2017, Nature.

Improving Mechanical Properties of Crystalline Solids by Cocrystal Formation: New Compressible Forms of Paracetamol

William Jones, Graeme M. Day, Tomislav Friščić, 2009 .

Testing the Sensitivity of Terahertz Spectroscopy to Changes in Molecular and Supramolecular Structure: A Study of Structurally Similar Cocrystals

William Jones, Lynn F. Gladden, Michael Pepper, 2009 .

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

Michele Ceriotti, Josh E. Campbell, Graeme M. Day, 2018, Chemistry of Materials.

Current approaches to predicting molecular organic crystal structures

Graeme M. Day, G. Day, 2011 .

Database guided conformation selection in crystal structure prediction of alanine

William Jones, Graeme M. Day, Timothy G. Cooper, 2007 .

Predicted energy–structure–function maps for the evaluation of small molecule organic semiconductors

Josh E. Campbell, Graeme M. Day, G. Day, 2017 .

Report on the sixth blind test of organic crystal structure prediction methods

Claire S. Adjiman, Julio C. Facelli, Sanjaya Lohani, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Dataset for Crystal Structure Prediction Dataset for: 'Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”'

Peter J. Bygrave, Graeme M. Day, 2016 .

Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".

Artem R. Oganov, Qiang Zhu, Mark E. Tuckerman, 2016, Journal of the American Chemical Society.

Elastic Constant Calculations for Molecular Organic Crystals

Graeme M. Day, Sarah L. Price, Maurice Leslie, 2001 .