Machine-Learning-Augmented Chemisorption Model for CO 2 Electroreduction Catalyst Screening
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August 2015 |
Microstructural development in equiatomic multicomponent alloys
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July 2004 |
The atomic simulation environment—a Python library for working with atoms
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June 2017 |
Computationally aided, entropy-driven synthesis of highly efficient and durable multi-elemental alloy catalysts
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March 2020 |
On the electronic structure and hydrogen evolution reaction activity of platinum group metal-based high-entropy-alloy nanoparticles
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January 2020 |
Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO 2 Reduction
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August 2017 |
High-throughput screening of bimetallic catalysts enabled by machine learning
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January 2017 |
Anomalous collapses of Nares Strait ice arches leads to enhanced export of Arctic sea ice
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January 2021 |
Mechanochemical Synthesis of High Entropy Oxide Materials under Ambient Conditions: Dispersion of Catalysts via Entropy Maximization
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May 2019 |
Localized Magnetic States in Metals
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October 1961 |
Effect of platinum present in multi-element nanoparticles on methanol oxidation
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June 2009 |
The Role of Roughening to Enhance Selectivity to C 2+ Products during CO 2 Electroreduction on Copper
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August 2021 |
Effect of errors in linear scaling relations and Brønsted–Evans–Polanyi relations on activity and selectivity maps
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June 2016 |
A coordination-based model for transition metal alloy nanoparticles
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January 2019 |
Beyond Scaling Relations for the Description of Catalytic Materials
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February 2019 |
Assessing catalytic rates of bimetallic nanoparticles with active-site specificity: A case study using NO decomposition
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May 2023 |
Group and Period-Based Representations for Improved Machine Learning Prediction of Heterogeneous Alloy Catalysts
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May 2021 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts
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August 2001 |
Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity
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December 2020 |
Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities
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March 2020 |
Projector augmented-wave method
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December 1994 |
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
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October 2006 |
Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers
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April 2015 |
Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts
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November 2020 |
Self-Consistent Model of Hydrogen Chemisorption
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February 1969 |
Multi‐Site Electrocatalysts Boost pH‐Universal Nitrogen Reduction by High‐Entropy Alloys
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December 2020 |
Predicting Adsorption Energies Using Multifidelity Data
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August 2019 |
Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm
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August 2017 |
Recent advances and applications of machine learning in solid-state materials science
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August 2019 |
Prediction of Adsorption Energies for Chemical Species on Metal Catalyst Surfaces Using Machine Learning
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November 2018 |
Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions
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November 2010 |
Orbitalwise Coordination Number for Predicting Adsorption Properties of Metal Nanocatalysts
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January 2017 |
Unfolding adsorption on metal nanoparticles: Connecting stability with catalysis
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September 2019 |
Catalysis-Hub.org, an open electronic structure database for surface reactions
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May 2019 |
High-precision sampling for Brillouin-zone integration in metals
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August 1989 |
High-Entropy Alloys as a Discovery Platform for Electrocatalysis
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March 2019 |
Machine Learning and Scaling Laws for Prediction of Accurate Adsorption Energy
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December 2019 |
Noble Metal-Free Nanoporous High-Entropy Alloys as Highly Efficient Electrocatalysts for Oxygen Evolution Reaction
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September 2019 |
Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
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May 2004 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Ab initiomolecular dynamics for liquid metals
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January 1993 |
High-Entropy Alloys as Catalysts for the CO 2 and CO Reduction Reactions
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January 2020 |
Alchemical Predictions for Computational Catalysis: Potential and Limitations
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September 2017 |
U1 snRNP regulates cancer cell migration and invasion in vitro
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January 2020 |
Carbothermal shock synthesis of high-entropy-alloy nanoparticles
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March 2018 |
Theory of Adsorption and Surface Reactions
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January 1997 |
Complex‐Solid‐Solution Electrocatalyst Discovery by Computational Prediction and High‐Throughput Experimentation**
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February 2021 |
Combining artificial intelligence and physics-based modeling to directly assess atomic site stabilities: from sub-nanometer clusters to extended surfaces
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January 2021 |
Ultrastructural Characterization of the Lower Motor System in a Mouse Model of Krabbe Disease
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December 2016 |
The Molecular Surface Property Approach: A Guide to Chemical Interactions in Chemistry, Medicine, and Material Science
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November 2018 |
Classification of Adsorbed Hydrocarbons Based on Bonding Configurations of the Adsorbates and Surface Site Stabilities
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October 2023 |
High-throughput calculations of catalytic properties of bimetallic alloy surfaces
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May 2019 |
Machine learned features from density of states for accurate adsorption energy prediction
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January 2021 |
General screening of surface alloys for catalysis
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January 2020 |
Configurational Energies of Nanoparticles Based on Metal–Metal Coordination
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October 2017 |
Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals
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October 2019 |
Adsorption of CO on Low-Energy, Low-Symmetry Pt Nanoparticles: Energy Decomposition Analysis and Prediction via Machine-Learning Models
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March 2017 |
Theory-Guided Machine Learning Finds Geometric Structure-Property Relationships for Chemisorption on Subsurface Alloys
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November 2020 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
High-entropy materials for catalysis: A new frontier
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May 2021 |
First hexagonal close packed high-entropy alloy with outstanding stability under extreme conditions and electrocatalytic activity for methanol oxidation
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September 2017 |
Synergistic effects of mixing and strain in high entropy spinel oxides for oxygen evolution reaction
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September 2023 |
Uncovering electronic and geometric descriptors of chemical activity for metal alloys and oxides using unsupervised machine learning
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September 2021 |
Exploring the Composition Space of High-Entropy Alloy Nanoparticles for the Electrocatalytic H2/CO Oxidation with Bayesian Optimization
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September 2022 |
Using statistical learning to predict interactions between single metal atoms and modified MgO(100) supports
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July 2020 |
Extrapolating Energetics on Clusters and Single-Crystal Surfaces to Nanoparticles by Machine-Learning Scheme
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November 2017 |
Platinum-Group-Metal High-Entropy-Alloy Nanoparticles
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July 2020 |
Bayesian learning of chemisorption for bridging the complexity of electronic descriptors
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November 2020 |
Discovery of a Multinary Noble Metal-Free Oxygen Reduction Catalyst
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October 2018 |
Electrosynthesis of high-entropy metallic glass nanoparticles for designer, multi-functional electrocatalysis
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June 2019 |
Electronic factors determining the reactivity of metal surfaces
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December 1995 |
Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision
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March 2019 |
Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability
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March 2018 |
Predictive Structure–Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction
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November 2011 |
Highly efficient decomposition of ammonia using high-entropy alloy catalysts
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September 2019 |
Cluster Expansion Method for Simulating Realistic Size of Nanoparticle Catalysts with an Application in CO 2 Electroreduction
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April 2018 |
Demystifying the Chemical Ordering of Multimetallic Nanoparticles
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January 2023 |
What Makes High‐Entropy Alloys Exceptional Electrocatalysts?
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October 2021 |
A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts
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November 2020 |
Dipole correction for surface supercell calculations
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May 1999 |
Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys
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August 2022 |
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
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March 1999 |
Multi‐Sites Electrocatalysis in High‐Entropy Alloys
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August 2021 |
Interpretable Machine Learning of Chemical Bonding at Solid Surfaces
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November 2021 |
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties
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April 2018 |
A predictive model of surface adsorption in dissolution on transition metals and alloys
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January 2022 |
Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors
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October 2015 |
Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution
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journal
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September 2018 |
Fundamental Concepts in Heterogeneous Catalysis
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book
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January 2014 |
Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts
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journal
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July 2019 |
Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers
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June 2014 |