The TMCS Symposium will be held on July 20th and 21st in the Physical & Theoretical Chemistry Laboratory, Oxford. The timetable for invited participants is shown below, and can also be downloaded as a pdf.


Thursday, July 20, 2017


1:00 pm
[PTCL Common Room]

Arrival, Registration, Coffee & Tea 


Session 1  Chair: David Logan

1:30 pm to 1:40 pm
[lecture theatre]

Welcome & Introduction

1:40 pm to 2:20 pm
[lecture theatre]

Grant Hill (Sheffield University)  “A new, linear scaling method for the treatment of noncovalent interactions

2:20 pm to 2:45 pm
[lecture theatre]

Cohort 1 presentation: Dan Tracey, “Designing patchy particles to form complex ordered structures

2:45 pm to 3:10 pm
[lecture theatre]

Cohort 1 presentation: Tim Naginey “Including the effects of atomic bonding in TEM and STEM image simulations

3:10 pm to 3:35 pm
[common room]

Coffee + tea break


Session 2  Chair: Graeme Day

3:35 pm to 4:00 pm
[lecture theatre]

Cohort 1 presentation: Hannah Bruce Macdonald “Predicting water networks and ligand binding free energies in proteins using grand canonical Monte Carlo

4:00 pm to 4:25 pm
[lecture theatre]

Cohort 1 presentation: James Lamb, “Electron transport in transition metal complexes

4:25 pm to 6:00 pm
[common room]

Poster session (with refreshments)
6:00pm-7:00pm For those staying over at St Anne's college: check in
7:00 pm – 9:30 pm

Symposium dinner. St Anne’s College


Friday, July 21, 2017



Session 3  Chair: Fred Manby

9:30 am to 10:10 am
[lecture theatre]

Gareth Tribello (Queen’s University Belfast) ”Calculating surface excess free energies using metadynamics

10:10 am to 10:35 am
[lecture theatre]

Cohort 1 presentation: Jonathan Mannouch, “Exciton Relaxation Dynamics in π–Conjugated Polymer Systems

10:35 am to 11:05 am
[common room]

Coffee + tea break


Session 4  Chair: Natalie Fey

11:05 am to 11:30 am
[lecture theatre]

Cohort 1 presentation: Tim Wiles “Unsold-W12: A self-consistent double-hybrid density functional ingredient

11:30 am to 11:55 am
[lecture theatre]

Cohort 1 presentation: Max Howell, “A DMFT Study of the Paramagnetic to Ferromagnetic transition of the Hubbard Model on the d=3 FCC lattice

12:00 pm to 1:30 pm


Session 5  Chair: Martin Galpin

1:30 pm to 2:45 pm

(Lecture theatre for presentations,common room for demos)

Outreach demos from cohorts 1 and 2: ChemGolf and Argon
with coffee and tea
[posters will remain up during this session]


Session 6  Chairs: Jon Essex + TBC

2:45 pm to 4:15 pm [lecture theatre]

Careers discussion session
Short career vignettes: 3 x 15 minutes.

Andrew Leach (European Bioinformatics Institute, EMBL-EBI), Paul Finn (InhibOx Ltd), Steve Maginn (Chemical Computing Group)
Followed by panel discussion on careers in theoretical and computational chemistry.

4:15 pm Closing remarks: Mark Wilson 
EPSRC University of Oxford University of Bristol University of Southampton