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SUMMARY:Functional molecular materials discovery underpinned by crystal st
 ructure prediction
DTSTART:20190321T171500
DTEND:20190321T181500
DTSTAMP:20260407T103053Z
UID:d961f24661348a574303f27fbceda096a2552b130f0fdba8865a4990
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Graeme Day\nUniversity of Southampton  \nThe design of 
 molecular crystals with targeted properties is the goal of crystal enginee
 ring. However\, our predictive understanding of how a crystal’s properti
 es relate to its structure\, and how crystal structure in turn relates to 
 molecular structure\, are not yet sufficiently reliable to confidently des
 ign functional materials. One reason for this is that the crystal structur
 e adopted by a molecule is rarely determined by a single\, predictable str
 ucture-directing interaction\, but typically results from a balance of man
 y relatively weak intermolecular interactions. Therefore\, it is common fo
 r a molecule to have many nearly equi-energetic possible crystal structure
 s\, with the best structure (the global lattice energy minimum) favoured b
 y only a few kJ mol-1 or less over alternative structures that might have 
 very different physical properties. This existence of competing low energy
  crystal structures is related to the prevalence of polymorphism in molecu
 lar crystals\, as well as the observation that small changes to chemical s
 tructure can lead to dramatic changes in crystal packing.\n\nComputational
  methods for crystal structure prediction (CSP) have been developed to hel
 p anticipate the crystal structure that a molecule will form. These method
 s are based on a global search of the lattice energy surface and a ranking
  of local energy minima according to their calculated relative stabilities
 . Each of the crystal structures in the resulting ensemble encodes a set o
 f properties\, many of which are calculable using computer simulations. Th
 is talk will discuss how the set of predicted structures\, their calculate
 d energies and simulated properties\, which we present as an energy- struc
 ture-function (ESF) map\, can be used to guide experimental programmes for
  materials discovery. The ESF mapping approach will be illustrated with it
 s use in the discovery of unprecedented porous molecular crystals[1] and i
 ts application to organic semiconductors[2-4].\n\n[1]. A. Pulido et al\, N
 ature 2017\, 543\, 657.\n[2]. J. E. Campbell\, J. Yang and G. M. Day\, J. 
 Mat. Chem. C 2017\, 5\, 7574.\n[3] F. Musil\, S. De\, J. Yang\, J. E. Camp
 bell\, G. M. Day and M. Ceriotti. Chem. Sci. 2018\, 9\, 1289-1300.\n[4] J.
  Yang\, S. De\, J. E. Campbell\, S. Li\, M. Ceriotti\, G. M. Day\, Chem. M
 ater. 2018\, 30\, 4361-4371.
LOCATION:BCH 2201 https://plan.epfl.ch/?room==BCH%202201
STATUS:CONFIRMED
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