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          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.

          Allan group: Exchange at oxide surfaces

           

           

          Happy New Year to all our students

          This last year has been very different for all of us, we hope you are staying safe and healthy during this challenging time!

          • Keep your distance
          • Wash your hands
          • Wear a face covering
          • Got symptoms? Get a test
          • Contacted by track and trace? Stay at home

          Here is a link to our Oxford University Welfare & Wellbeing information https://www.ox.ac.uk/coronavirus/students/welfare

                         

           

           

           

          Welcome to our new cohort of MSc students starting in October

           

           
           

          Due to the current situation we regret to announce the cancellation of UKTC2020, our National Training School in Theoretical Chemistry, which was scheduled to have been held in Oxford in September  2020.

           


           

           

           

          Our 2019 TMCS Cohort

           

          Our 2018 TMCS Cohort

           

          Using Virtual Reality to explain Chemistry

          Rhoslyn Roebuck Williams and Izzy Creed from the Theory and Modelling in Chemical Systems (TMCS) Centre for Doctoral Training went to The Royal Society alongside students from Bristol and Southampton to use Virtual Reality (VR) to explain antibiotic resistance to members of the general public on Tuesday 2nd July.

          Other students from TMCS (Harry Stroud, Izzy Creed, Jillisa Thompson and Tristan Johnston-Wood) have also used the new VR kit to explain the importance of Theoretical Chemistry to prospective undergraduates at this year's open day.

          Using Virtual Reality to explain Chemistry

           

          Lee Steinberg

          Congratulations to Lee Steinberg who has been named winner of the I'm a Scientist Get Me Out Of Here competition's Drug Discovery Zone after impressing in a series of fast-paced web chats with aspiring scientists.

           

          Young Modelers Forum Conference

          November 2018

          Congratulations to two of our students Jonathan Shearer and Tim Burd for being two of the prize winners for #yfm2018 Conference.

          Well done Jonathan and Tim

           

          Congratulations to Fernanda

          Professor Fernanda Duarte has been awarded the OpenEye Outstanding Junior Faculty Award in Computational Chemistry from the COMP division of the American Chemical Society.

          The ACS COMP OpenEye Outstanding Junior Faculty Award program provides $1,000 to up to four outstanding tenure-track junior faculty members to present their work in COMP division at the Fall 2021 Atlanta ACS National Meeting, where award certificates and prizes will be presented. 

          The ACS Computers in Chemistry Division brings together scientists who are interested in artificial intelligence, experimental design, and molecular modelling in the fields of agrochemicals, materials science, medicinal and organic chemistry, pharmaceuticals, polymers and theoretical chemistry.

           

           

           

           

          Congratulations to the sixth cohort, who have passed their MSc

           

           

          Tom Fay

          Congratulations to Tom Fay who won the top poster prize at the CMS conference back in April

          Dr Tim Wiles

          Tim Wiles has successfully passed his DPhil - well done Tim

          Dr Jonathan Mannouch

          April 16, 2019

          Jonathan Mannouch has successfully passed his DPhil, well done

          Presenting Dr Tim Naginey!

          November 15, 2018

          Presenting Dr Tim Naginey!

          We are delighted to let you know that Tim Naginey, from cohort 1, has successfully completed his viva, well done Tim!

          Oxford Science and Ideas Festival

          October 22, 2018

          Four of our students, Darya Shchepanovska, Tom Fay, Callum Bungey and Rocco Meli demonstrated the NanoSim Box VR at the IF festival, held at the Oxford Town Hall on 13th October. The VR was used to explain chemical concepts and how technology can be used to enhance our understanding of chemistry.

          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.

           

           

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