Graph theory approach to determine configurations of multidentate and high coverage adsorbates for heterogeneous catalysis

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

(2019) Jacob R. Boes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First principles micro-kinetic model of catalytic non-oxidative dehydrogenation of ethane over close-packed metallic facets

(2019) Martin Hangaard Hansen et al.   JOURNAL OF CATALYSIS

Lattice Convolutional Neural Network Modeling of Adsorbate Coverage Effects

(2019) Jonathan Lym et al.   Journal of Physical Chemistry C

Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles

(2018) Lichen Liu et al.   CHEMICAL REVIEWS

Augmented Pairwise Additive Interaction Model for Lateral Adsorbate Interactions: The NO–CO Reaction System on Rh(100) and Rh(111)

(2018) Lu Tan et al.   LANGMUIR

Extracting Knowledge from Data through Catalysis Informatics

(2018) Andrew J. Medford et al.   ACS Catalysis

Dynamic Workflows for Routine Materials Discovery in Surface Science

(2018) Kevin Tran et al.   Journal of Chemical Information and Modeling

Binary Approach to Ternary Cluster Expansions: NO–O–Vacancy System on Pt(111)

(2017) Anshumaan Bajpai et al.   Journal of Physical Chemistry C

Structure Prediction for Surface-Induced Phases of Organic Monolayers: Overcoming the Combinatorial Bottleneck

(2017) Veronika Obersteiner et al.   NANO LETTERS

A high-throughput framework for determining adsorption energies on solid surfaces

(2017) Joseph H. Montoya et al.   npj Computational Materials

Framework for Scalable Adsorbate–Adsorbate Interaction Models

(2016) Max J. Hoffmann et al.   Journal of Physical Chemistry C

Dimethyl ether electro-oxidation on platinum surfaces

(2016) Luke T. Roling et al.   Nano Energy

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

(2015) Andrew J. Medford et al.   CATALYSIS LETTERS

Examples of Effective Data Sharing in Scientific Publishing

(2015) John R. Kitchin   ACS Catalysis

Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals

(2014) Zhongnan Xu et al.   Journal of Physical Chemistry C

Implications of coverage-dependent O adsorption for catalytic NO oxidation on the late transition metals

(2014) Kurt Frey et al.   Catalysis Science & Technology

On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces

(2013) Adam C. Lausche et al.   JOURNAL OF CATALYSIS

Effect of local metal microstructure on adsorption on bimetallic surfaces: Atomic nitrogen on Ni/Pt(111)

(2013) Wei Guo et al.   JOURNAL OF CHEMICAL PHYSICS

CO activation pathways and the mechanism of Fischer–Tropsch synthesis

(2010) Manuel Ojeda et al.   JOURNAL OF CATALYSIS

Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces

(2010) Nilay İnoğlu et al.   PHYSICAL REVIEW B

Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations

(2009) P. Ferrin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry