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Latest JCP cover article reports a new implementation of an approach for understanding complex electronic effects at surfaces, by @ScottHabershon Reinhard Maurer & team Warwick Chemistry University of Warwick Read here: aippub.org/40NLi2H

Say hello to my #RSCMat/#RSCCat #RSCPoster! Here, we use ChemShell to study the stability of single gold atoms on defective and doped diamond surfaces 💎 Many thanks to @a_logsdail and my supervisor Reinhard Maurer for all their support, and feel free to comment/dm any questions!

Are you up to date with the latest #physicalchemistry? Registration for the Faraday joint interest group conference closes 13 March – make sure to book your place at this unmissable event. Join us for an exciting programme that spans the entire field: rsc.li/FJIG2023

.Reinhard Maurer and team computationally study how the strength of chemical interaction at a molecule/metal interface affects XPS and XAS signatures. The findings can guide interpretation of spectra. CompSurfChem@Warwick UK Research and Innovation go.acs.org/44z

VIVA DONE! ✅ Dr. Chaudhuri incoming (after minor corrections)! Very grateful to my examiners Livia Bartok-Partay and Alberto Roldan, the Diamond Science for keeping me fed, all the previous and current CompSurfChem@Warwick members, and ofc my supervisor Reinhard Maurer! Time to start celebrating! 🥂🍻

.@costantinigroup, CompSurfChem@Warwick and Phil Woodruff with Diamond Light Source I09 support quantitatively measure and predict the structure and properties of two-dimensional alkali-molecule networks which sensitively depend on the coadsorption ratio go.acs.org/4d7

Great talk by Wojciech Stark from CompSurfChem@Warwick Reinhard Maurer at the #DPG spring meeting on (equivariant) neural networks, EANN, and ACE for reactive surface dynamics at metal surfaces. Happy to see my former colleague from Warwick Chemistry doing so well! #compchem #SKM23

The M3S Conference (…emodellingmaterialssurfaces.github.io) is in full flow! Some pics from today’s hike around the Lake District ⛰️ feat. James Kermode’s and @a_logsdail’s group members

More hiking adventures during M3S conference with ⁦CompSurfChem@Warwick⁩ and ⁦⁦@a_logsdail⁩ groups including a really big cave

M3S group photo! Thanks to the team of organisers, to our invited speakers @micaelamatta, lucas foppa and Cas van der Oord for their great engagement all week plus everyone from CompSurfChem@Warwick, @a_logsdail’s group and my group for fantastic talks and discussion

Presenting our two PhD graduates! Congrats to 🈲⚛️💱 and Shay Chaudhuri! 🎓

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…

3-year PostDoc position available in the group Looking for candidates interested in any of the following: electronic structure theory for interfaces, nonadiabatic dynamics in materials, machine learning in chemistry/physics warwick-careers.tal.net/vx/lang-en-GB/…… deadline: 5.9. #compchem

A highly efficient implementation of the independent electron surface is applied to study nonadiabatic effects in thermal desorption and surface scattering at metal surfaces. Reinhard Maurer CompSurfChem@Warwick aippub.org/43TCN6M

To round off, an #OpenAccess Forum article from Nils Hertl and Reinhard Maurer Reinhard Maurer CompSurfChem@Warwick on understanding the interactions and energy transfer during hydrogen atom collisions on surfaces. #compchem #hydrogen Read it here: cell.com/trends/chemist…

Finally published (The Journal of Physical Chemistry C)!🚨💫 Are RMSE/MAE metrics enough to assess the performance of ML interatomic potentials? We present adaptively trained MLIPs with a direct assessment of performance through dynamical observables including full UQ. pubs.acs.org/doi/10.1021/ac… 🧵[1/6]

Great contribution from Lukas Hörmann from CompSurfChem@Warwick group on friction at the #CCSC2024 Warwick Chemistry Reinhard Maurer