Theory and Modelling in Chemical Sciences

 

Theory and computer modelling play an increasingly central role in chemical and allied sciences, providing the means to understand, predict and design new molecules and materials.

We are an EPSRC Centre for Doctoral Training whose aim is to transform PhD training in theoretical and computational chemistry, and to deliver the research leaders of the future required by both academia and industry. Our students receive integrated, in-depth training in the core activities of fundamental theory, software development, and application to contemporary research challenges.

TMCS is formed as a consortium of leading research groups from the Universities of Oxford, Bristol and Southampton, so our students will benefit from expertise right across the subject, and from our strong links with prospective employers across a range of sectors.

In addition to offering integrated doctoral training at the Universities of Oxford, Bristol and Southampton, up to four places on the year-one programme will be available to outstanding students with PhD positions at other universities, at no cost to them or their host institution, every year​.

TMCS is committed to promoting equal opportunities in science, and we particularly welcome applications from women.

Our 2017 TMCS cohort

Mulholland group: structure of a reaction intermediate in an enzyme (hen egg white lysozyme) from modelling with combined quantum mechanics/molecular mechanics (QM/MM) methods.

Mulholland group: structure of a reaction intermediate in an enzyme (hen egg white lysozyme) from modelling with combined quantum mechanics/molecular mechanics (QM/MM) methods.

Wilson group: the ring structure of a bilayer of vitreous silica.

Wilson group: the ring structure of a bilayer of vitreous silica.

Khalid group: visualization of lipid flow on a 50nm diameter vesicle, using streamline methodology. Colours represent the displacement of lipids.

Paton group: saddle points on the computed potential energy surface for an organic reaction, the Pictet-Spengler cyclisation, show six-membered ring formation to be kinetically favoured.

Paton group: saddle points on the computed potential energy surface for an organic reaction, the Pictet-Spengler cyclisation, show six-membered ring formation to be kinetically favoured.

Clary group: quantum dynamics of the Cl+CHD<sub>3</sub> → HCl + CD<sub>3</sub> reaction.

Clary group: quantum dynamics of the Cl+CHD3 → HCl + CD3 reaction.

Doye group: a DNA tetrahedron assembled from four 3-arm motifs as modelled by oxDNA.

Doye group: a DNA tetrahedron assembled from four 3-arm motifs as modelled by oxDNA.

Galpin/Logan groups: conductance of a strongly correlated double quantum dot calculated by the numerical renormalization group.

Galpin/Logan groups: conductance of a strongly correlated double quantum dot calculated by the numerical renormalization group.

Skylaris group: linear-scaling density functional theory using the ONETEP program, applied to catalysis on metallic nanoparticles.

Skylaris group: linear-scaling density functional theory using the ONETEP program, applied to catalysis on metallic nanoparticles.

Barford group: Exciton  wavefunctions in the light emitting polymer, poly(para-phenylene).

Barford group: Exciton wavefunctions in the light emitting polymer, poly(para-phenylene).

Glowacki group: New interactive interfaces for GPU-accelerated molecular dynamics.

Glowacki group: New interactive interfaces for GPU-accelerated molecular dynamics.

 
September 18, 2018

UKTC2018 students and our TMCS students presented their research at an evening poster session, with poster prizes kindly provided by the journals Molecular Physics & Physical Chemistry Chemical Physics (PCCP). The Poster Prize winners were Staszek Welsh (TMCS), Domagoj Fijan (TMCS), Dale Green (UEA), Claire Meara (Newcastle) and Harvey Dale (Edinburgh) with their prize winner’s certificates.

 
September 18, 2018
Our UKTC2018 Participants
 
July 12, 2018

Our annual symposium took place this year on 4th and 5th July in Bristol. This was well attended by students from all cohorts, academics and Industrial partners. the two day programme included students talks, followed by questions from the audience, a poster session and an Industry led session on careers.

 
July 09, 2018

Darren and Laszlo spent a week in Chesterfield in the Peak District, partaking in the OxHOS (Oxford Hands-On Science) 2018 road show. They visited various schools and held workshops to get children between 9-13 years of age more engaged with and interested in science through short science experiments/demonstrations across a wide range of topics.Darren is the co-president of OxHOS, so he deserves special recognition for putting a lot of effort into reaching out to schools and arranging this roadshow.

 
http://www.tmcs.ac.uk/