What Atomic Positions Determines Reactivity of a Surface? Long‐Range, Directional Ligand Effects in Metallic Alloys

Beyond Scaling Relations for the Description of Catalytic Materials

(2019) Mie Andersen et al.   ACS Catalysis

Tunable intrinsic strain in two-dimensional transition metal electrocatalysts

(2019) Lei Wang et al.   SCIENCE

Elucidation of the Oxygen Reduction Volcano in Alkaline Media using a Copper-Platinum(111) Alloy

(2018) Kim D. Jensen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces

(2018) Hao Li et al.   JOURNAL OF CHEMICAL PHYSICS

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Computational catalyst screening: Scaling, bond-order and catalysis

(2016) Frank Abild-Pedersen   CATALYSIS TODAY

Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction

(2016) M. Escudero-Escribano et al.   SCIENCE

Oxygen Reduction Reaction Activity for Strain-Controlled Pt-Based Model Alloy Catalysts: Surface Strains and Direct Electronic Effects Induced by Alloying Elements

(2016) Masato Asano et al.   ACS Catalysis

High-performance Ag–Co alloy catalysts for electrochemical oxygen reduction

(2014) Adam Holewinski et al.   Nature Chemistry

Structural and electronic effects in heterogeneous electrocatalysis: Toward a rational design of electrocatalysts

(2013) Aliaksandr S. Bandarenka et al.   JOURNAL OF CATALYSIS

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces

(2012) F. Calle-Vallejo et al.   PHYSICAL REVIEW LETTERS

Tuning the Activity of Pt(111) for Oxygen Electroreduction by Subsurface Alloying

(2011) Ifan E. L. Stephens et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Tuning Adsorption via Strain and Vertical Ligand Effects

(2009) Harry E. Hoster et al.   CHEMPHYSCHEM

Measuring and Relating the Electronic Structures of Nonmodel Supported Catalytic Materials to Their Performance

(2009) Eranda Nikolla et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry