17 citations · 33 across the 7 of their papers we have counts for
7 papers
Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces
Magnus A. H. Christiansen, Wei Wang, Elvar Ö. Jónsson +2
Copper-based catalysts are of particular interest for electrochemical reduction of CO (CO2RR) as products beyond CO can form. To improve activity and selectivity, several studi…
Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions
Rohit Goswami, Maxim Masterov, Satish Kamath +2
The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identify…
Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution
Benedikt O Birgisson, Asmus Ougaard Dohn, Hannes Jónsson +1
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of pho…
Doping-Induced Enhancement of Hydrogen Evolution at MoS2 Electrodes
Sander Ø. Hanslin, Hannes Jónsson, Jaakko Akola
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen at…
Silver electrodes are highly selective for CO in CO electroreduction due to interplay between voltage dependent kinetics and thermodynamics
Michele Re Fiorentin, Francesca Risplendi, Clara Salvini +3
Electrochemical reduction is a promising way to make use of CO as feedstock for generating renewable fuel and valuable chemicals. Several metals can be used in the electrocatal…
Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions
Ivan Tambovtsev, Yorick L. A. Schmerwitz, Gianluca Levi +4
The relaxation time of several second generation molecular motors is analysed by calculating the minimum energy path between the metastable and stable states and evaluating the tra…
Single Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules
Magnus A. H. Christiansen, Alejandro Peña-Torres, Elvar Ö. Jónsson +1
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help,…