Density Functional Theory

In the final episode of this series, we tackle the fast-growing area of Quantum Biology. To do so, we have spoken with Professor Jim Al-Khalili at the University of Surrey. Prof. Al-Khalili is a household name in the UK due to his contributions to making science, and quantum mechanics especially, more accessible to the general public through the media of TV, radio, and books he has written and contributed to. Jim obtained his PhD in theoretical nuclear physics from Surrey in 1989, and is now the Co-Director of a CDT in Quantum Biology at the same university. Furthermore, he has recently published a novel (as mentioned on the episode) entitled Sun Fall, you can find it in your favourite bookshop: https://www.penguin.co.uk/books/111/1112028/sunfall/9780593077429.html “What’s next” is a previous collaborative book by Jim and other experts in their fields which covers a number of very important and current topics, such as climate change, and discusses what our future may hold as a result. Check our social media pages very soon for details of our signed book giveaway for a copy of ‘What’s Next?’!! https://profilebooks.com/what-039-s-next.html The papers we have discussed during this episode can be found at: https://royalsocietypublishing.org/doi/full/10.1098/rspa.2018.0674 https://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp00472a#!divAbstract You can find more information about Jim’s work at: https://www.jimal-khalili.com/ If you are interested in working in the field of Quantum Biology, you can find out more information about the CDT at: https://www.surrey.ac.uk/leverhulme-quantum-biology-doctoral-training-centre Thumbnail picture "What's next?" edited by Jim Al-Khalili Thanks to TMCS and EPSRC for funding this podcast. Theme music: from "Earnest's Understanding" © 2017 Charles Ormrod

In this episode we spoke with Professor Anthony Meijer at the University of Sheffield. He provided us with a very accessible introduction to astrochemistry and how theoretical chemists can help further the understanding as to which elements can be found in outer space and how reactions happen in space (or how these came to be.) In the episode we discuss the following papers: [1] https://arxiv.org/pdf/1411.5280.pdf [2]https://www.annualreviews.org/doi/pdf/10.1146/annurev-astro-082708-101654 The figure used in this episode is an edit of an image of a section of the veil Nebula, reproduced from the ESA webpage. Credit to NASA , ESA and Hubble Heritage Team. This image, along with some information on it's origin and importance can be found at: [3]http://sci.esa.int/hubble/56520-revisiting-the-veil-nebula-heic1520/ The information in the introduction has been obtained from the NASA webpage, if you are interested in these or any other discoveries visit: [4]https://www.nasa.gov [5]https://m.esa.int/ESA Credits for this episode: - Support: TMCS, EPSRC - Theme music: from "Earnest's Understanding" © 2017 Charles Ormrod

This week we spoke to Professor Tom Miller at Caltech about efficient battery design as well as its considerations with regard to Green Chemistry. In the episode we discuss the following papers: https://pubs.acs.org/doi/abs/10.1021/acs.accounts.6b00568 http://science.sciencemag.org/content/362/6419/1144/tab-pdf Credits: - Support: TMCS, EPSRC - Theme music: from "Earnest's Understanding" © 2017 Charles Ormrod

In this episode, we discuss how computational chemistry can be used to solve problems in organic chemistry and biological systems. We spoke to Prof. Fernanda Duarte at The University of Oxford about her work in computational organic chemistry. For more on this topic, the papers mentioned during this episode can be found in the following links: https://pubs.acs.org/doi/abs/10.1021/jacs.6b06277 https://pubs.acs.org/doi/abs/10.1021/jacs.7b02468 Credits: - Support: TMCS, EPSRC - Theme music: from "Earnest's Understanding" © 2017 Charles Ormrod

Theoretically Speaking is back for a second series, and has some new hosts! Have a listen to find out more about what we'll be covering in this series. Credits: - Support: TMCS, EPSRC - Theme music: from "Earnest's Understanding" © 2017 Charles Ormrod

Quantum computation could hold the key to being able to simulate matter exactly. This week we have an extended interview with Professor Alán Aspuru-Guzik, from Harvard University, to find out what a quantum computer is, how it works and how it can be used in chemistry. Links: - https://pubs.acs.org/doi/abs/10.1021/acscentsci.7b00550 (The Matter Simulation (R)evolution) Credits: - Support: TMCS, EPSRC - Theme music: from "Earnest's Understanding" © 2017 Charles Ormrod

Density functional theory is one of the most widely used yet contentious issues in science, and yet many people will never even have heard about it. We discuss its origins, successes and controversies and talk to Professor Fred Manby, from the University of Bristol, who both uses and develops DFT in his research. Credits: - Support: TMCS, EPSRC - Theme music: from "Earnest's Understanding" © 2017 Charles Ormrod

Informatics is a whole new approach to solving chemical problems. We talk big data, machine learning and dogs. We review a chemistry machine learning competition and talk to Professor Jeremy Frey, from the University of Southampton, about e-science. Links: - https://www.kaggle.com (data science and machine learning) - https://pubs.acs.org/doi/abs/10.1021/ci800058v (solubility challenge paper, subscription required) Credits: - Support: TMCS, EPSRC - Theme music: from "Earnest's Understanding" © 2017 Charles Ormrod

We have been writing and recording for this new podcast series, opening up the little-known world of theoretical chemistry. Here's a taster of what's to come!