I owe a huge debt of gratitude to my supervisor Dr David Scanlon -initially for taking the risk of hiring an organic chemist, and subsequently for his generous advice and support throughout the last four years. I feel incredibly fortunate to have had the opportunity of his mentorship. I would like to thank all members of the Scanlon Materials Theory Group. In particular, special thanks go to Chris Savory for being the font of all learning, Dr Ben Williamson for his discerning taste in figures, Dr Katie Inzani for her knowledge of pre-1990s music, and Dr Adam Jackson for many in-depth discussions. Additional thanks go to the long-lost members of KLB room 349, including Dougal, Ian, Mia, and Rachel, for the constant supply of beer and conversation.Prof. Aron Walsh and many of his current/ex-group members, including Jarvist, John, Keith, Dan, Chris, Suzy, and Lucy have been excellent fun at conferences and never stopped answering my Slack questions. Particular thanks go to Prof. Jamie Neilson and Annalise Maughan at CSU for making my visit so enjoyable. Prof. Brent Melot, Prof. Louis Piper, Dr Anna Regoutz, and Dr Ben Morgan deserve thanks for the number of drinks they have bought me at conferences.