Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates | Nature Communications
Competing mechanisms of CO hydrogenation to ethanol over TM/Mo6S8 catalysts - ScienceDirect
The perturbation energy: A missing key to understand the “nobleness” of bulk gold: The Journal of Chemical Physics: Vol 142, No 19
A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts | npj Computational Materials
Theory-Guided Machine Learning Finds Geometric Structure-Property Relationships for Chemisorption on Subsurface Alloys - ScienceDirect
Strategies to Break the Scaling Relation toward Enhanced Oxygen Electrocatalysis - ScienceDirect
Composition-Tuned (MoWV)Se2 Ternary Alloy Nanosheets as Excellent Hydrogen Evolution Reaction Electrocatalysts | ACS Nano
Sensors | Free Full-Text | Design of Pyrrole-Based Gate-Controlled Molecular Junctions Optimized for Single-Molecule Aflatoxin B1 Detection
Oxygen adsorption at anionic free and supported Au clusters: The Journal of Chemical Physics: Vol 123, No 16
Turning main-group element magnesium into a highly active electrocatalyst for oxygen reduction reaction | Nature Communications
Observation of charge back-donation states of CO Metal bonding on Pt-Sn alloy
Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys | npj Computational Materials
PDF) Response to “Comment on 'Trends in the Exchange Current for Hydrogen Evolution'
Surface Composition Dependent Ligand Effect in Tuning the Activity of Nickel–Copper Bimetallic Electrocatalysts toward Hydrogen Evolution in Alkaline | Journal of the American Chemical Society
The perturbation energy: A missing key to understand the “nobleness” of bulk gold: The Journal of Chemical Physics: Vol 142, No 19
Catalysts | Free Full-Text | Ab Initio Investigation of the Adsorption and Dissociation of O2 on Cu-Skin Cu3Au(111) Surface
Application of Atom-resolved Scanning Tunneling Microscopy in Catalysis Research | SpringerLink
Boosting the performance of single-atom catalysts via external electric field polarization | Nature Communications
arXiv:1610.01746v1 [physics.comp-ph] 6 Oct 2016
Identifying the impact of the covalent-bonded carbon matrix to FeN4 sites for acidic oxygen reduction | Nature Communications
First principles analysis of hydrogen chemisorption on Pd–Re alloyed overlayers and alloyed surfaces: The Journal of Chemical Physics: Vol 112, No 12
Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts | Nature Communications
Nanomaterials | Free Full-Text | Less and Less Noble: Local Adsorption Properties of Supported Au, Ni, and Pt Nanoparticles
An improved d-band model of the catalytic activity of magnetic transition metal surfaces | Scientific Reports
