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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!

Earnest's Understanding

What is theoretical chemistry?

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

Informatics

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

Density Functional Theory

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

Quantum Computing

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

Series 2 Episode 1: Organic Reaction Mechanisms

A podcast discussing the latest research in theoretical chemistry, including interviews with leading academics. Produced by PhD students in the TMCS Centre for Doctoral Training at Oxford University.

Density Functional Theory

Theoretically Speaking