Home - Theory and Modelling in Chemical Sciences

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.

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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.

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Our 2018 TMCS cohort

TMCS Prize

October 03, 2018

Congratulations to Alex Duthie, who has been awarded this year's TMCS Prize for his outstanding performances in the assessed year-1 TMCS training programme, well done!

Hannah (Cohort 1) Post Doc Position

October 03, 2018

Hannah Bruce MacDonald from Cohort 1 of the TMCS CDT, has a post doc position in John Chodera's group at Memorial Sloan Kettering Cancer Center (MSKCC), in New York.

Dom Fijan

October 03, 2018

JSPS Fellowship for Dom Fijan

Dom Fijan, from cohort 1, has been awarded a JSPS postdoctoral fellowship to study in Professor Hajime Tanaka's group at the University of Tokyo. The fellowship scheme, which is funded by the Japan Society for the Promotion of Science, provides the opportunity for highly qualified young researchers to conduct cooperative research with leading research groups in Japan.

Congratulations to cohort 4

September 20, 2018

Congratulations to the fourth TMCS cohort, who all successfully completed the MSc in Theoretical and Computational Chemistry at the end of their year 1 training. Alex Jamieson-Binnie, Alex Duthie, Joao Dos Santos Morado, Miroslav Suruzhon, Ben Sutherland and Tom Young are the six students from the cohort, who achieved distinctions, well done all!

UKTC2018 Network/Poster Evening

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), Harvey Dale (Edinburgh), Dale Green (UEA), Claire Meara (Newcastle) and Domagoj Fijan (TMCS) with their prize winner’s certificates.

UKTC2018 Group Photo

September 18, 2018

Our UKTC2018 Participants

Annual Symposium 2018

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.