The perturbation energy: A missing key to understand the “nobleness” of bulk gold: The Journal of Chemical Physics: Vol 142, No 19
Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals | Nature Communications
Achieving flexible large-scale reactivity tuning by controlling the phase, thickness and support of two-dimensional ZnO - Chemical Science (RSC Publishing) DOI:10.1039/D1SC04428A
Structure‐Dependent Strain Effects - Dietze - 2020 - ChemPhysChem - Wiley Online Library
Substrate doping: A strategy for enhancing reactivity on gold nanocatalysts by tuning sp bands: The Journal of Chemical Physics: Vol 143, No 14
Communications: Developing relationships between the local chemical reactivity of alloy catalysts and physical characteristics of constituent metal elements: The Journal of Chemical Physics: Vol 132, No 11
Communications: Developing relationships between the local chemical reactivity of alloy catalysts and physical characteristics of constituent metal elements: The Journal of Chemical Physics: Vol 132, No 11
Electronic-structure methods for materials design | Nature Materials
Substrate doping: A strategy for enhancing reactivity on gold nanocatalysts by tuning sp bands: The Journal of Chemical Physics: Vol 143, No 14
Dynamics of H2 dissociation on the close-packed (111) surface of the noblest metal: H2 + Au(111): The Journal of Chemical Physics: Vol 145, No 14
Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states: The Journal of Chemical Physics: Vol 132, No 22
Identifying the impact of the covalent-bonded carbon matrix to FeN4 sites for acidic oxygen reduction | Nature Communications
Machine-learning adsorption on binary alloy surfaces for catalyst screening: Chinese Journal of Chemical Physics: Vol 33, No 6
Toward a mechanistic understanding of electrocatalytic nanocarbon | Nature Communications
Support functionalization as an approach for modifying activation entropies of catalytic reactions on atomically dispersed metal sites - ScienceDirect
Wetting Induced Oxidation of Pt-based Nano Catalysts Revealed by In Situ High Energy Resolution X-ray Absorption Spectroscopy | Scientific Reports
A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts | npj Computational Materials
The density of states of graphene underneath a metal electrode and its correlation with the contact resistivity: Applied Physics Letters: Vol 103, No 3
Main Descriptors To Correlate Structures with the Performances of Electrocatalysts - Wang - - Angewandte Chemie International Edition - Wiley Online Library
Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states: The Journal of Chemical Physics: Vol 132, No 22
Machine learning for alloys | Nature Reviews Materials
Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study: The Journal of Chemical Physics: Vol 122, No 4
Turning main-group element magnesium into a highly active electrocatalyst for oxygen reduction reaction | Nature Communications
An improved d-band model of the catalytic activity of magnetic transition metal surfaces | Scientific Reports
