Alston J. Misquitta

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

Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2016 · 593 citations · Full text

Crystal Structure, Engineering, Organic Chemistry +16

Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

Alston J. Misquitta, Rafał Podeszwa, Bogumił Jeziorski et al. · The Journal of Chemical Physics · 2005 · 502 citations

Engineering, Computational Chemistry, Chemistry +17

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

Graeme M. Day, Timothy G. Cooper, Aurora J. Cruz‐Cabeza et al. · Acta Crystallographica Section B Structural Science · 2009 · 440 citations · Full text

Small Organic Molecules, Crystal Structure, Engineering +15

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

David A. Bardwell, Claire S. Adjiman, Yelena A. Arnautova et al. · Acta Crystallographica Section B Structural Science · 2011 · 426 citations · Full text

Materials Science, Crystal Structure, Engineering +14

Dispersion Energy from Density-Functional Theory Description of Monomers

Alston J. Misquitta, Bogumił Jeziorski, Krzysztof Szalewicz · Physical Review Letters · 2003 · 364 citations