Marko Melander

New research from us @CompCatJYU, @jyuscience with Tongwei Wu et al. The combination of simulations and experiments show how the potential-dependent polaron formation activates TiO2 for the hydrogen evolution reaction: go.shr.lc/4cjSo48

Metallit kiertoon! @jyuscience tutkijamme ovat olleet mukana kehittämässä uutta liuotusmenetelmää kullan, hopean ja kuparin talteenottamiseksi elektroniikkajätteestä. Teoreettisella mallilla voidaan ymmärtää paremmin liuotusprosessia. 👉 r.jyu.fi/Fw7 @KumpulaScience

This work was a long time in the making and I'm happy to see the preprint out. Thanks to @SuomenAkatemia for the funding and @csc for the resources.

The results can be used for e.g. benchmarking and developing other methods used for simulating (electrochemical) water-metal interfaces; in particular, the data can be used for parameterizing metal-surface specific implicit solvent models.

Metal-water interfaces are central to electrochemistry, electrocatalysis, materials science etc. But what drives their formation and dictates their thermodynamic properties? With @AxelGro4's group we addressed this in detail through DFT-MD: go.shr.lc/3wKRDlt

Our first venture in circular chemistry and recycling multi-metal wastes. An experiment-theory-simulation collaboration between @KumpulaScience, @jyuscience, and @CompCatJYU to explain how ionic solvents and green oxidants can recover Cu, Ag and Au: onlinelibrary.wiley.com/doi/10.1002/an…

Vajaassa vuorokaudessa tällä kirjoituksella on 78 000 lukijaa. Voisitteko @anna_maja kiinnittää esille nostamaani ongelmaan huomiota ennen kuin Campus Online sulautuu osaksi Digivisio 2030 -hanketta? puheenvuoro.uusisuomi.fi/mrstoivola/voi…

Miten vetytalous muuttaa Keski-Suomea? Tiedeillassa 30.1. pureudutaan vihreän vedyn kemiaan, teknologiohin ja näkymiin. Asiantuntijoina Karoliina Honkala @uniofjyvaskyla, Mikko Lappalainen @VTTFinland ja Timo Harju @JKLn_kaupunki ➡️ r.jyu.fi/EaR #JYUnique #vetytalous

Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation (Elisa Jimenez-Izal and co-workers) @TheoChem_EHU @ehu_kimika @pobmelat @ejimenez_izal @DIPCehu @NTNU @markomela #openaccess onlinelibrary.wiley.com/doi/10.1002/cc…

@MGarcia_Melchor @CCEM_Group @lorentzcenter @tcddublin @TCD_Chemistry It was a great meeting with many deep, interesting discussions. Thanks again to the organizers!

Looking forward to meeting with expert peers and addressing one of the biggest challenges in the field of computational electrocatalysis!!💪🏻🌟 Thank you @lorentzcenter for all the support!! 🙏🏻 #WeCanDoit #RenewableEnergy #EnergyForTomorrow #compchem @tcddublin @TCD_Chemistry

I am looking for people for two postdoctoral positions in theoretical condensed-matter physics. One is related with the superc2033.com collaboration and another one on a project studying dynamical response of quantum materials. @jyuscience ats.talentadore.com/apply/postdoct…

I'm in my 4th year of #PhD, worked in different labs around the world, heard from several postdocs, PhDs and UG's... Dear supervisors, here are my suggestions to make your research lab a better place & attract talent! @PhDVoice @PhD_Genie @AcademicChatter @AcademicDilemma

I have an opening for a postdoc to work on TD-DFT development. Details and application: bit.ly/postdoc_DTU Application deadline: 31 Jan 2024. RT appreciated #compchem

Kemian laitos on ollut mukana yhteistyöprojektissa, jonka avulla opittiin ymmärtämään useita mekanismeja, joilla elektrolyytit vaikuttavat sähkökemiallisiin reaktioihin. Se edistää parempien sähkökemiallisten teknologioiden kehittämistä! Lue lisää: r.jyu.fi/FgD

@hw_ding1840 VASP already has many implementations of GCE-DFT. In my opinion, this is currently the best one: doi.org/10.1021/acs.jc… and the code should be open source. Also other (free) codes can do GCE-DFT-MD, GPAW being my favorite.

@markomela Currently, I am looking to implement constant Fermi-level AIMD simulations for my research using VASP ，I am uncertain about how to obtain the necessary code for this purpose. Could you please provide guidance on acquiring or modifying code to support constant Fermi-level AIMD?

#Electrocatalysis and #compchem: There are too many names for DFT simulations at fixed electrode potential. Constant potential method, constant Fermi-level, constant work function, controlled-potential, grand canonical (ensemble) GCE-DFT. Confusing but these are all same. 1/2

Full Professorship @DTUEnergy in computational materials #discovery! Come work with transdisciplinary experts in #batteries and #Power2X in project like @BIGMAP_EU and the @GrundforskFond Pioneer Center #CAPeX Please Repost! @acceleration_c @2030Battery efzu.fa.em2.oraclecloud.com/hcmUI/Candidat…

We are looking for a PhD student to work on low-temperature scanning tunneling microscopy experiments on correlated 2D materials. Details can be found at aalto.fi/en/open-positi…

The cations for instance affect 1) the surface coverage, 2) reaction and thermodynamics, 3) mechanism, and 4) the solvent reorganization through short-range Coulombic interactions. For the complete stories, have a look at rdcu.be/drIyW and doi.org/10.1002/anie.2…

In two recent publications we have gained insight on the role of electrolyte cations in two alkaline reduction reactions: the O2 and CO2 reduction reactions. Long stories short: the cations critically impact the activity and selectivity of these reactions through multiple effects