59 citations · 137 across the 4 of their papers we have counts for
4 papers
Atomistic Modeling for Electro-chemical Reactions
K. Doblhoff-Dier, B. Ballotta, L. Bonati +16
Computational modeling plays a central role in advancing our understanding of electro-chemical reactions and may thus guide the rational development of sustainable energy technolog…
Cations determine the mechanism and selectivity of alkaline ORR on Pt(111)
Tomoaki Kumeda, Laura Laverdure, Karoliina Honkala +2
The proton-coupled electron transfer (PCET) mechanism of the oxygen reduction reaction (ORR) is a long-standing enigma in electrocatalysis.
CLEASE: A versatile and user-friendly implementation of Cluster Expansion method
Jin Hyun Chang, David Kleiven, Marko Melander +3
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sector…
Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions
Marko Melander, Kari Laasonen, Hannes Jonsson
In finite systems, such as nanoparticles and gas-phase molecules, calculations of minimum energy paths (MEPs) connecting initial and final states of transitions as well as searches…