Very proud and happy to see my second first-author paper published in The Journal of Physical Chemistry C! Many thanks to my co-authors @a_logsdail and supervisor Reinhard Maurer, as well as all the CompSurfChem@Warwick members and the ChemShell team for their support! pubs.acs.org/doi/10.1021/ac…

Almost 8 years at University of Warwick comes to an end 💔 I’m so grateful to Warwick Uni Maths, Diamond Science, Warwick Chemistry, CompSurfChem@Warwick, and Reinhard Maurer for an amazing era at Warwick, and very much looking forward to starting my next adventure as a postdoc at UoN Chemistry!

ChemShell calculations by Shay Chaudhuri, @a_logsdail and Reinhard Maurer have been used to investigate the adsorption of gold atoms on diamond surfaces, showing the potential for QM/MM methods to inform the design of new electrocatalytic materials. More details: chemshell.org/gold-atoms-dia…

If anyone's looking around for new reading material (even to fall asleep to!), my PhD thesis about the computational simulation of metal nucleation on diamond electrodes is now available online on WRAP ⬇️ wrap.warwick.ac.uk/179633/

I remember learning about MBD and dispersion corrections back in 2019 during a summer MSc project, very proud and happy to have contributed to the libMBD paper and to see it published!

Early Christmas present to see this published! Hopefully this will be a useful resource for anyone looking to get started with computational science 🖥️

We are delighted to bring you an early Christmas present: the release of Py-ChemShell 2023 🥳 Highlights of v23.0 include a general purpose n-layer subtractive embedding scheme, improved handling of complex biomolecular forcefields, and interfaces to TURBOMOLE, CASTEP and PySCF.

It's tea-reason then

Had a great time attending and presenting my work at our #compchem retreat

EPJ Plus Highlight - A guide for early-career researchers in computational science bit.ly/3UpAy8q European Physical Society (EPS) EDP Sciences @SIF_it Société Française de Physique Springer Physics

My latest paper, now out in JCIM & JCTC Journals! Using ORCA Quantum Chemistry, we show why synclinal thio-Michael additions are more favourable. Many thanks to David Rogers, Chris Hayes, Katie Inzani and Jonathan Hirst for their help and to Wellcome Leap #Q4Bio for funding! pubs.acs.org/doi/10.1021/ac…

Announcing Phase 2 awards in our Quantum for Bio supported challenge program. Congratulations! wellcomeleap.org/q4bio/program/

Delighted with this announcement UoN Chemistry: nottingham.ac.uk/news/new-fundi…

📢 Check the new Volume 64 Issue 19 of #JCIM pubs.acs.org/toc/jcisd8/64/…

Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors pubs.acs.org/doi/10.1021/ac… Shay Chaudhuri Chris Hayes Jonathan Hirst UoN Chemistry #JCIM Vol64 Issue19 #compchem

Can quantum computing crack the biggest challenges in health? News feature by Marianne Guenot nature.com/articles/s4159…

Announcing Phase 3 awards in our Quantum for Bio Supported Challenge Program aimed at accelerating the applications of quantum computing in human health. Congratulations! wellcomeleap.org/q4bio/program/

Great to see our new paper out in The Journal of Physical Chemistry Letters! Here, we discuss how quantum computing could benefit the design of targeted covalent inhibitors Bang Cong Huynh Jonathan Hirst QuEra Computing Phasecraft pubs.acs.org/doi/10.1021/ac…

pubs.acs.org/doi/10.1021/ac… A new paper, co-authored by QuEra zcientists in The Journal of Physical Chemistry Letters explores how quantum computing can transform the simulation of targeted covalent inhibitors.