Evaluating the Energetic Driving Force for Cocrystal Formation

Dataset UNKNOWN
Taylor, Christopher R.; Day, Graeme M.;
(2017)
  • Publisher: Figshare
  • Related identifiers: doi: 10.1021/acs.cgd.7b01375.s003, doi: 10.1021/acs.cgd.7b01375.s002
  • Subject: chemical descriptors | cocrystal | cocrystallization | chemical intuition | theory study | halogen bond interactions | Physiology | Cocrystal Formation | hydrogen bond strength | single-component structures | guide synthesis | Biochemistry | Cancer | constituent single-component structures | Biophysics | Immunology | stability
    • FOR: 80699 Information Systems not elsewhere classified | 69999 Biological Sciences not elsewhere classified | 39999 Chemical Sciences not elsewhere classified

We present a periodic density functional theory study of the stability of 350 organic cocrystals relative to their pure single-component structures, the largest study of cocrystals yet performed with high-level computational methods. Our calculations demonst... View more
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