Fully funded PhD studentship on ‘printable perovskite solar cells’ available UCL Chemical Engineering Only Home/UK fees are covered.  Closing date 31 Jan 2024. Register today ➡️ findaphd.com/phds/project/p…

Reflecting on posts of post-holiday stress: I think academic PIs (especially juniors) simply have too many jobs to do for 1 person. We need to be administrators, scientific leaders, teachers, someone who fights for money and even psychologists at times. This is objectively hard.

The UCL Chemical Engineering Chemical Engineering Alumni Centenary Event is just five weeks away! Join us to celebrate a hundred years of achievements and look forward to the exciting future ahead. #UCLChemicalEngineeringSince1923 #Celebrate100Years Register today ➡️ buff.ly/3HwGYfH

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… Crystallisation in the Real World UCL Chemical Engineering

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 Eli Lilly and Company : doi.org/10.26434/chemr…

Postdoctoral positions in my group related to theoretical predictions and optimizations of circularly polarized luminescence in chiral perovskites. Background in computational chemistry is required, with programming experience. Please send an email with CV [email protected]

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

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

A new preprint is out, led by Fabienne Bachtiger! 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…

This work is now out in a revised (and more readable) form on Crystal Growth & Design / ACS! Thanks to all who gave us feedback formally & informally!

The work of Antoniu is now out in JCIM & JCTC Journals (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 Politecnico di Milano lnkd.in/eaeZhgQ8

prescrizione ≠ assoluzione chng.it/ZZhtpmnvnN

Super excited to share our latest work on hydrogen bonding in nanoconfined ice, now out in Nature Communications! We highlight fascinating behaviors emerging when water is trapped in confined environments. Check out Pavan Ravindra's thread for details! ⚡️

This is a fantastic opportunity for undergrads to learn about cutting-edge topics in nanoscience from some of my colleagues at CIC nanoGUNE. We will have a hands-on sessions on molecular simulations and machine learning. Please RT and forward the information to potential candidates!

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

Dichiarazione del Presidente della Repubblica Sergio #Mattarella:

Please have a look at our ChemRxiv preprint on the stepwise nucleation kinetics of #chiral #perovskites in collaboration with Matteo Salvalaglio chemrxiv.org/engage/chemrxi…

📢 New #preprint describing our community effort to share #plumed tutorials arxiv.org/abs/2412.03595 ! Explore the tutorials at plumed-tutorials.org

Very happy to see this collaborative work out J. Am. Chem. Soc. - Shashanka Indri Florian Dietrich and Matteo Salvalaglio use in situ cryo-EM and unbiased MD simulations to reveal the ‘particle attachment’ crystallization mechanism of guanine Ben-Gurion University of the Negev pubs.acs.org/doi/full/10.10…

Crystallization by particle attachment—Many inorganic materials are known to crystallize through a "nonclassical" process involving particle attachment; however, our understanding of this mechanism at the molecular level is limited. Now, Indri, Salvalaglio Matteo Salvalaglio, Palmer,