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SUMMARY:Discovering New Materials By Combining Computation And Intelligent
  Mobile Robotic Chemists  - Andrew I. Cooper\, University of Liverpool
DTSTART:20230216T140000Z
DTEND:20230216T150000Z
UID:TALK194092@talks.cam.ac.uk
CONTACT:Sharon Connor
DESCRIPTION:Today\, many functional crystalline solids are designed using 
 concepts that echo engineering. Metal-organic frameworks (MOFs) are an arc
 hetype:1 they can be built to order because the metal nodes and organic li
 nkers assemble in an intuitive fashion. This is molecular Lego: the molecu
 lar bricks stick together in a predictable way. However\, this Lego analog
 y is simplistic\, even for MOFs\, and it barely applies to molecular cryst
 als\, which make up more than 90% of the >1\,000\,000 entries in the Cambr
 idge Structural Database of organic and organometallic crystal structures.
  Molecular crystals pose big problems for the purposeful design of functio
 n.2 This is because the energy landscape for molecular crystals is typical
 ly not dominated by a single intermolecular interaction. Hence\, molecular
  crystal engineering has so far failed to become the “new organic synthe
 sis” that was envisaged.3 \n\nThis lecture will focus on the design and 
 synthesis of new functional organic crystals using computationally-led app
 roaches.4 In particular\, I will discuss a new approach for designing func
 tion in molecular crystals\, based on knowledge of the building blocks alo
 ne\, by constructing energy–structure–function maps.5 I will also outl
 ine our vision for the direct integration of materials properties predicti
 ons with mobile laboratory robots\, thus allowing the autonomous discovery
  of materials with properties that would be hard to access by more convent
 ional methods.6 \nReferences \n\nO. M. Yaghi\, et al.\, Nature\, 2003\, 42
 3\, 705.  \nM. Jansen and J. C. Schön\, Angew. Chem.\, Int. Ed.\, 2006\, 
 45\, 3406. \nG. R. Desiraju\, Angew. Chem.\, Int. Ed.\, 1995\, 34\, 2311. 
 \n(a) J. T. A. Jones\, et al.\, Nature\, 2011\, 474\, 367\; (b) T. Mitra\,
  et al.\, Nature Chem.\, 2013\, 5\, 247\; (c) E. O. Pyzer-Knapp\, et al.\,
  Chem. Sci.\, 2014\, 5\, 2235\; (d) L. Chen\, et al.\, Nature Mater.\, 201
 4\, 13\, 954\; (e) M. A. Little\, M. A.\, et al.\, Nature Chem.\, 2015\, 7
 \, 153\; (f) A. G. Slater\, et al.\, Nature Chem.\, 2016\, 9\, 17\; (g) R.
  L. Greenaway\, et al.\, Nature Commun.\, 2018\, 9\, 2849. \n(i) A. Pulido
 \, et al.\, Nature\, 2017\, 543\, 657\; (ii) G. M. Day and A. I. Cooper\, 
 Adv. Mater. 2017\, 1704944 \nB. Burger et al.\, Nature\, 2020\, 583\, 237.
  \n\nWe thank EPSRC (EP/N004884/1\, EP/H000925/1 & EP/K018396/1)\, the Eur
 opean Research Council (project ADAM) and the Leverhulme Trust for funding
 . \n\n\n
LOCATION:Dept of Chemistry\, Wolfson Lecture Theatre 
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