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List of works by Marko Melander

Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid-liquid interfaces

scientific article published on 01 September 2020

CO dissociation on iron nanoparticles: size and geometry effects

scientific article published in October 2013

CO oxidation catalyzed by neutral and anionic Cu20 clusters: relationship between charge and activity

scientific article published on 01 March 2015

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

scientific article

Correction to Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

scientific article

Escaping scaling relationships for water dissociation at interfacial sites of zirconia-supported Rh and Pt clusters

scientific article published on 01 October 2019

First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2

scientific article

Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials

scientific article published on 01 January 2019

Oxidative dehydrogenation of ethanol on gold: Combination of kinetic experiments and computation approach to unravel the reaction mechanism

scientific article

Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions

scientific article published in March 2015

Revealing Charge-Transfer Dynamics at Electrified Sulfur Cathodes Using Constrained Density Functional Theory

scientific article published on 06 January 2021

Unraveling the Role of the Rh–ZrO2 Interface in the Water–Gas-Shift Reaction via a First-Principles Microkinetic Study

scientific article

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