MME_group

Guanine Crystallization by Particle Attachment | Journal of the American Chemical Society @matteoslvlgl @UCL_MMEgroup pubs.acs.org/doi/10.1021/ja…

thanks @tiwarylab for the opportunity to talk about our work! credits for the results I have shown go to @nicholasfrancia for the CSP reduction ideas, and twitterless Edgar Olehnovics @UCL_MMEgroup for the hard work on getting flow-based free energy calculations up and running!

The work of Antoniu is now out in @JCIM_JCTC (lnkd.in/e3cBJTvN) together with an application of MFI to the study of beta scission reactions in explicitly solvated systems led by Francesco Serse in collaboration with Matteo Pelucchi @polimi lnkd.in/eaeZhgQ8

This work is now out in a revised (and more readable) form on @CGD_ACS! Thanks to all who gave us feedback formally & informally!

A new preprint is out, led by @FBachtiger! We use thermodynamics of phase transitions in confined volumes to estimate the solubility curve of molecular crystals from a handful of equilibrium MD simulations and assess agreement with exp. data! doi.org/10.26434/chemr…

We had the pleasure of welcoming back John Garside (1960-1966) @uclchemeng as we hosted alumni in celebration of 100 years of Chemical Engineering at UCL. Listen to John as he shares fond memories of his time at @UCL. #UCLChemicalEngineeringSince1923 ➡️ buff.ly/4eDUais

@ZacconeAlessio 🤯🤯🤯!

Can the noble metals be #superconductors? The answer is (likely) yes, for very specific values of ultra-thin film thickness: arxiv.org/abs/2406.16621

A new preprint & research direction! Led by Edgar and in collaboration with @Michael_Shirts + Ahmad's team @abbvie: Assessing the accuracy and efficiency of free energy differences obtained from reweighted flow-based probabilistic generative models - go.shr.lc/3xDZ65J

We are delighted to announce that Prof Marco Mazzotti @eth_en will be joining @uclchemeng for a Centenary Seminar on "The role of CCS and CDR in reaching net-zero". Join us on weds, 24 April 2024 @3pm! #UCLChemicalEngineeringSince1923 ➡️ buff.ly/3U41Q42

We have a PhD opening within ht-MATTER - High-throughput modelling of Molecular crystals out-of-equilibrium - @uclchemeng! If you are interested in molecular simulations, crystal nucleation, & statmech, get in touch! RTs (RPs?) appreciated! Details: findaphd.com/phds/project/p…

It is group photo time at the @uclchemeng Department! Check out these lovely smiles. Say cheese! 🧀 📸 #GreatAttendance #UCLChemicalEngineeringSince1923

Looking forward to this visit very much and excited to be back in the historic city of Padova

See below an excellent opportunity to work with me and other researchers at NanoGUNE in a vibrant and international environment in the beautiful city of Donostia-San Sebastián. Contact me if you are interested in applying. The topic will be ML applied to molecular simulation.

This is a collaboration across institutions and departments involving @UCSBengineering, @UofIResearch,@UCLChemistry, and @uclchemeng. @nicholasfrancia (now @ccdc_cambridge) led our contribution to this paper during his PhD! Feedback is very welcome!

Digitally designing crystallization processes from molecular structure. What does it entail & how close are we? These and other questions are addressed in this (rather extensive) collaborative work led by Chris Burcham @EliLillyandCo : doi.org/10.26434/chemr…

code: github.com/mme-ucl/MFI/tr…

Estimating the convergence of MetaD usually requires a-posteriori analysis. Moreover the sampling obtained while tuning simulation parameters goes unused. Antoniu developed an approach (& code) to tackle these issues: chemrxiv.org/engage/chemrxi… @Realworldxstals @uclchemeng

Explore our new @uclchemeng Centenary publication, offering an overview of our department during the Centenary year 2023-24. Discover the department's rich history and explore our significant accomplishments and milestones spanning the past century. ➡️ buff.ly/472eWTV

Funded PhD studentship on ‘scalable design of perovskite solar cells inspired by nature’, (ucl-epsrc-dtp.github.io/2024-25-projec…) @uclchemeng via UCL EPSRC DTP 2024/25. Apply here (ucl.ac.uk/epsrc-doctoral…). Home/UK students or international students may apply. Closing date: 8 Jan 2024.

Our review on "Molecular simulation approaches to study crystal nucleation from solutions" is out & open access in WIRES Computational Molecular Science! Thanks to @Sossogroup & the anonymous reviewers for their feedback! @Realworldxstals @uclchemeng wires.onlinelibrary.wiley.com/doi/10.1002/wc…