An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

Por Pyzer-Knapp, Edward O., Thompson, Hugh P. G., Day, Graeme M.
Publicado no Acta Crystallogr B Struct Sci Cryst Eng Mater (2016)

The Harvard organic photovoltaic dataset

Por Lopez, Steven A., Pyzer-Knapp, Edward O., Simm, Gregor N., Lutzow, Trevor, Li, Kewei, Seress, Laszlo R., Hachmann, Johannes, Aspuru-Guzik, Alán
Publicado no Sci Data (2016)

In silico Design of Supramolecules from Their Precursors: Odd–Even Effects in Cage-Forming Reactions

Por Jelfs, Kim E., Eden, Edward G. B., Culshaw, Jamie L., Shakespeare, Stephen, Pyzer-Knapp, Edward O., Thompson, Hugh P. G., Bacsa, John, Day, Graeme M., Adams, Dave J., Cooper, Andrew I.
Publicado em 2013