Gareth W. A. Welch

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

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

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies

Nizar Issa, P.G. Karamertzanis, Gareth W. A. Welch et al. · Crystal Growth & Design · 2008 · 167 citations

Engineering, Computational Chemistry, Chemistry +18

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction

P.G. Karamertzanis, Andrei V. Kazantsev, Nizar Issa et al. · Journal of Chemical Theory and Computation · 2009 · 141 citations

Crystal Structure, Engineering, Computational Chemistry +18

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs

P.G. Karamertzanis, Graeme M. Day, Gareth W. A. Welch et al. · The Journal of Chemical Physics · 2008 · 88 citations

Exchange-correlation Functionals, Crystal Electron Densities, Engineering +14