Skip to main content

Bernal Institute Research Forum

Mon, 08 Jan 2018

Date: Monday, January 8, 2018
Time: 14:00 to 15:00
Duration: One hour
Location: MSG-025 MSSI Building Extension, Ireland

PRESENTATION BY
Dr Anthony M. Reilly, School of Chemical Sciences, Dublin City University.

PRESENTATION TITLE
Structure and Properties of Molecular Materials: From First Principles to Structural Informatics.

ABSTRACT
Molecular materials are of great fundamental and applied importance in science and industry, with numerous applications in pharmaceuticals, food science, electronics, sensing, and catalysis. Crystal structure prediction (CSP) methods offer a promising route to predicting the behaviour of these materials based solely on fundamental molecular information [1]. A key challenge for CSP methods is in reliably ranking the stability of putative crystal structures and subsequently, accurately predicting their properties. This presentation will demonstrate how density-functional theory (DFT) can accurately model molecular materials, particularly when it is coupled with a many-body description of dispersion or van der Waals interactions, which are key not only for stability but also derived properties such as elastic constants. Examples will be drawn from experimental benchmarks of lattice energies [2] and polymorphism in glycine and aspirin [3, 4]. Many first-principles studies of molecular materials are based on 0 K calculations, and routes to finite-temperature predictions of geometries and elastic constants [5] will also be detailed. Finally, as the application of DFT-based methods to the vast number of structures generated by CSP methods remains computationally expensive, the potential for structural informatics will be briefly discussed, based on existing crystal structures in the Cambridge Structural Database, to expedite the CSP process [6] and help in understanding solid-form properties.

[1] A.M. Reilly et al., Acta Cryst. B, 2016, 72, 439-459.
[2] A.M. Reilly and A. Tkatchenko, J. Chem. Phys., 2013, 139, 024705.
[3] N. Marom, R.A. DiStasio Jr., V. Atalla, S. Levchenko, A.M. Reilly, J.R. Chelikowsky, L. Leiserowitz and A. Tkatchenko, Angew. Chem., Int. Ed., 2013, 52, 6629.
[4] A.M. Reilly and A. Tkatchenko, Phys. Rev. Lett., 2014, 113, 055701.
[5] J. Hoja, A.M. Reilly and A. Tkatchenko, WIRES Comp. Mol. Sci., 2017, 7, e1294.
[6] J. C. Cole, C.R. Groom, M. G. Read, I. Giangreco, P. McCabe, A.M. Reilly and G.P. Shields, Acta Cryst. B, 2016, 72, 530-541.

ABOUT THE PRESENTER
Anthony Reilly is an assistant professor in computational chemistry in the School of Chemical Sciences at Dublin City University. His research is in the area of modelling and understanding the structure and properties of molecular materials, ranging from fundamental insights into thermal motion in crystal structures to polymorphism in pharmaceuticals. The techniques being applied and developed include ab initio calculations, empirical-potential simulations and structural informatics. Anthony obtained a degree in Natural Sciences, with Honours in Chemistry, from Trinity College Dublin in 2006. He then went on to complete a PhD in Chemistry at the University of Edinburgh in 2009, before postdoctoral research positions at the Technische Universität München (2010-2011) and the Fritz-Haber-Institut der Max-Planck-Gesellschaft (2012-2013). From 2014-2017 he was a Design Centre Scientist at the Cambridge Crystallographic Data Centre and from 2015-2017 he was a Bye Fellow of Murray Edwards College, Cambridge. In February 2017, Anthony joined the School of Chemical Sciences in DCU.

Tea/coffee will be available at 13h45

For further information, please contact: damien.thompson@ul.ie