CompSurfChem@Warwick
@compsurfchem
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computational surface science research group; dynamics at surfaces, photoelectrocatalysis, machine learning, PI: @reinimau; account run by team, @warwickchem
University of Warwick, UK
Joined November 2021
RT @JWestermayr: Great contribution from Lukas Hörmann from @compsurfchem group on friction at the #CCSC2024 @warwickchem @reinimau https:….
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RT @wgstark: Finally published (@JPhysChem C)!🚨💫 Are RMSE/MAE metrics enough to assess the performance of ML interatomic potentials? We pre….
pubs.acs.org
The reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to...
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RT @TrendsChemistry: To round off, an #OpenAccess Forum article from Nils Hertl and Reinhard Maurer @reinimau @compsurfchem on understandin….
cell.com
Hydrogen adsorption is an important cornerstone of many natural and technological processes, yet its atomistic details are not fully understood. Here, we review recent advances to understand the...
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RT @compsurfchem: 3-year PostDoc position available in the group.Looking for candidates interested in any of the following: .electronic st….
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RT @JChemPhys: A highly efficient implementation of the independent electron surface is applied to study nonadiabatic effects in thermal de….
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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 . .deadline: 5.9. #compchem.
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RT @CShy97: Very proud and happy to see my second first-author paper published in @JPhysChem C! Many thanks to my co-authors @a_logsdail an….
pubs.acs.org
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for...
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RT @jameskermode: M3S group photo! Thanks to the team of organisers, to our invited speakers @micaelamatta, @foppa_lucas and Cas van der O….
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RT @jameskermode: More hiking adventures during M3S conference with @compsurfchem and @a_logsdail groups including a really big cave h….
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The M3S Conference ( is in full flow! Some pics from today’s hike around the Lake District ⛰️ feat. @jameskermode’s and @a_logsdail’s group members
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RT @JWestermayr: Great talk by @wgstark from @compsurfchem @reinimau at the #DPG spring meeting on (equivariant) neural networks, EANN, and….
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RT @JPhysChem: .@costantinigroup, @compsurfchem and Phil Woodruff with @DiamondLightSou I09 support quantitatively measure and predict the….
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RT @CShy97: VIVA DONE! ✅ .Dr. Chaudhuri incoming (after minor corrections)! Very grateful to my examiners @lbpartay and @AlbertoRoldan11, t….
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RT @RoySocChem: Are you up to date with the latest #physicalchemistry? Registration for the Faraday joint interest group conference closes….
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RT @JPhysChem: .@reinimau and team computationally study how the strength of chemical interaction at a molecule/metal interface affects XPS….
pubs.acs.org
X-ray photoemission and X-ray absorption spectroscopy are important techniques to characterize chemical bonding at surfaces and are often used to identify the strength and nature of adsorbate–subst...
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RT @CShy97: Say hello to my #RSCMat/#RSCCat #RSCPoster! Here, we use @chemshproject to study the stability of single gold atoms on defectiv….
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RT @JChemPhys: Latest JCP cover article reports a new implementation of an approach for understanding complex electronic effects at surface….
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This was a really fun project with a great team. @JWestermayr @BarrettRhyan and Joe Gilkes (@HetSysCDT). Funding from @UKRI_News and @FWF_at. Computing resources via @EPSRC, @ARCHER2_HPC, and NI-HPC (Kelvin2).
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the model gets retrained to preferentially predict molecules with those properties. As a result, we predict unseen molecules with electron affinities, ionisation potentials, or band gaps in narrow ranges. The biasing works for multiple properties (pareto optimal solutions).
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