Twenty years after: scaling relations in oxygen electrocatalysis and beyond - now published in Chemical Society Reviews pubs.rsc.org/en/content/arti…
What do you do after running some mini-tests with toy computational models? I usually delete all files. But today I decided to write a mini-post about playing with GFN2-xTB. doublelayer.eu/vilab/2024/08…
How to model a realistic carbon/graphitic electrode? Here is our solution for classical MD simulations supported by DFT-based MD, theory, and experiment: onlinelibrary.wiley.com/doi/…
Foremost, many thanks to Kateryna Goloviznina for her drive. Or course, many thanks to Mathieu @salannema and Alessandra as well as all new co-authors. And special gratitude to my PhD student, Heigo!
This paper is entitled: Accounting for the Quantum Capacitance of Graphite in Constant Potential Molecular Dynamics Simulations; in Advanced Materials
An interesting PDF reader for scientists from Google: scholar.googleblog.com/2024/…
Vladislav Ivanistsev retweeted
🌱Chlorophyll biosynthesis is a fascinating process that involves several intriguing enzymes and some clever adaptations to make the onset of photosynthetic activity more efficient. Check out our story on one of the enzymes of the pathway: LPOR ⬇️
biorxiv.org/content/10.1101/…
How to get to the volcano top in electrocatalysis?
We answer that question in "Bypassing the scaling relations in oxygen electrocatalysis with geometry-adaptive catalysts"
pubs.rsc.org/en/content/arti…
Vladislav Ivanistsev retweeted
load-atoms has some nice ✨extra features✨ included too!
My favourite is the "view" function, that allows you to interactively preview structures directly in your notebook:
Announcing "load-atoms": a simple-to-use Python package for downloading, inspecting and handling datasets of atomistic structures! #compchem
jla-gardner.github.io/load-a…
ALT The homepage for the documentation of load-atoms
My student, Heigo Ers awarded a poster prize at #ILMAT2023 for his work with Piret Pikma and Liis Siinor. Sincere congratulations 🎉
After discussing fascinating chem&Phys of ionic liquids at #ILMAT2023, we are on a city tour over Porto, before visiting a vineyard and going to a gala dinner.
#ILMAT2023 Simulating mixtures of ionic liquids is hard but fruitful: Iuliia is presenting our join work in Porto
Meeting the main organizer of ILMAT 2023 at the entrance - Luís M. N. B. F. Santos - the conference starts with warm greetings!
Hurray! My new desk is settled after returning to the Institute of Chemistry at @unitartu! Icy Box dock for two monitors,@Microsoftkeyboard and mouse, two Clevo #laptopforlinux, and @remarkablepaper 2. Note ;-) the activity volcano on the screen!
While being at @HEAcatalysis CHEAC, it took me two months to finalize a comfortable setting. This time I just reproduced it. Also, my left laptop's screen broke mechanically, so this time I ordered military standard one (on the right). And I am moving back to Linux!
#COIL9 gala dinner in a restaurant where Paul Bocuse cooked. Heigo and me with the Oxford fellows Catherine, Tim, and Shurui @ShuruiMiao
