Title: Prediction-led discovery of molecular materials

Date: 14th January 2022, Friday

Time: 3:00 pm (Central European Time)

Host: Krzysztof Kazimierczuk, Prof

Zoom link: https://us02web.zoom.us/j/82426581314

To subscribe to receive announcements about CeNT UW seminars or to unsubscribe please click here

CeNT-UW-Webinars-instruction-for-attendees

Abstract:

Predictive computational methods have the potential to significantly accelerate the discovery of new materials with targeted properties by guiding the choice of candidate materials for synthesis. Work in this area has benefitted from increased speed and reliability of computational methods, developments in how we interpret the landscapes of predicted crystal structures and greater confidence from the material synthesis community in making decisions based on computational predictions.

The presentation will describe several approaches that we are developing for how best to use crystal structure prediction within an integrated computational-experimental workflow, using examples from applications in the discovery of porous molecular crystals and small molecule organic semiconductor materials. The methodologies that we have explored involve high throughput calculations on sets of related molecules [1], and evolutionary calculations where the exploration of molecules is guided by the fitness functions describing the potential for a candidate molecule to form a crystal structure with the desired properties [2]. A crucial measure in these studies is how molecules are ranked, for which we explore single molecule calculations and quantities describing the property distribution of low energy predicted crystal structures [3].

[1] Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery, C. Y. Cheng, J. E. Campbell and G. M. Day, Chem. Sci. 2020, 11, 4922-4933.

[2] Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction, J. Yang, S. De, J. E. Campbell, S. Li, M. Ceriotti, and G. M. Day, Chem. Mater. 2018, 30, 13, 4361–4371

[3] Predicted energy–structure–function maps for the evaluation of small molecule organic semiconductors, J. E. Campbell, J. Yang and G. M. Day. Journal of Materials Chemistry C, 2017, 5, 7574-7584.