P.G. Karamertzanis

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

A third blind test of crystal structure prediction

Graeme M. Day, W.D.S. Motherwell, Herman L. Ammon et al. · Acta Crystallographica Section B Structural Science · 2005 · 426 citations · Full text

Materials Science, Crystal Structure, Engineering +14

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

Sarah L. Price, Maurice Leslie, Gareth W. A. Welch et al. · Physical Chemistry Chemical Physics · 2010 · 320 citations

Organic Molecules, Organic Crystal Structures, Engineering +15

Utility of In Vitro Bioactivity as a Lower Bound Estimate of In Vivo Adverse Effect Levels and in Risk-Based Prioritization

Katie Paul Friedman, Matthew Gagné, Lit‐Hsin Loo et al. · Toxicological Sciences · 2019 · 238 citations · Full text