Generalized Gradient Approximation Made Simple
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October 1996 |
Projector augmented-wave method
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December 1994 |
DFT calculations on H, OH and O adsorbate formations on Pt(111) and Pt(332) electrodes
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March 2014 |
Mechanism of oxygen evolution in basic medium at a nickel electrode
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July 1980 |
Self-Supported Hydrous Iridium–Nickel Oxide Two-Dimensional Nanoframes for High Activity Oxygen Evolution Electrocatalysts
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September 2018 |
Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics
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December 2013 |
Exergy analysis of hydrogen production via steam methane reforming
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December 2007 |
Advanced alkaline water electrolysis
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November 2012 |
A grid-based Bader analysis algorithm without lattice bias
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January 2009 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
In situ observation of reactive oxygen species forming on oxygen-evolving iridium surfaces
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January 2017 |
Orientation-Dependent Oxygen Evolution Activities of Rutile IrO 2 and RuO 2
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April 2014 |
Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO 2 (110)
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May 2017 |
A fast and robust algorithm for Bader decomposition of charge density
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June 2006 |
Using Hydrogen as Gas Turbine Fuel
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January 2005 |
Hydrogenation of CO 2 to Methanol: Importance of Metal–Oxide and Metal–Carbide Interfaces in the Activation of CO 2
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October 2015 |
Iridium Oxygen Evolution Activity and Durability Baselines in Rotating Disk Electrode Half-Cells
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January 2019 |
Oxygen Vacancies of Anatase(101): Extreme Sensitivity to the Density Functional Theory Method
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May 2016 |
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
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October 1999 |
Ab initiomolecular dynamics for liquid metals
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January 1993 |
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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December 2000 |
Easy Accommodation of Different Oxidation States in Iridium Oxide Nanoparticles with Different Hydration Degree as Water Oxidation Electrocatalysts
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August 2015 |
Reaction of O2 with Subsurface Oxygen Vacancies on TiO2 Anatase (101)
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August 2013 |
Hydrogen at Scale (H 2 @Scale): Key to a Clean, Economic, and Sustainable Energy System
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January 2018 |
Basic study of alkaline water electrolysis
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June 2013 |
Ethylene Dehydrogenation on Pt 4,7,8 Clusters on Al 2 O 3 : Strong Cluster Size Dependence Linked to Preferred Catalyst Morphologies
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April 2017 |
Initial Steps in Forming the Electrode–Electrolyte Interface: H 2 O Adsorption and Complex Formation on the Ag(111) Surface from Combining Quantum Mechanics Calculations and Ambient Pressure X-ray Photoelectron Spectroscopy
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April 2019 |
Accurate and efficient algorithm for Bader charge integration
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February 2011 |
Nanostructured Antireflective Iridium Oxide Coating for Water Oxidation
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May 2018 |
Elucidation of the Electrochemical Activation of Water over Pd by First Principles
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January 2006 |
The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO 2 (110) Surface
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December 2016 |
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
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March 2011 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Defect States at the Surface Probed by Resonant Photoelectron Diffraction
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February 2008 |
Electrolysis of water on oxide surfaces
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September 2007 |
Electrocatalytic Oxygen Evolution Reaction (OER) on Ru, Ir, and Pt Catalysts: A Comparative Study of Nanoparticles and Bulk Materials
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July 2012 |
The Roles of Oxide Growth and Sub-Surface Facets in Oxygen Evolution Activity of Iridium and Its Impact on Electrolysis
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January 2019 |
Mechanistic Studies of the Oxygen Evolution Reaction by a Cobalt-Phosphate Catalyst at Neutral pH
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November 2010 |
In Situ Observation of Surface Species on Iridium Oxide Nanoparticles during the Oxygen Evolution Reaction
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May 2014 |
Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface
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January 1998 |
Oxidative Dehydrogenation of Cyclohexane by Cu vs Pd Clusters: Selectivity Control by Specific Cluster Dynamics
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January 2020 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Charge Localization Dynamics Induced by Oxygen Vacancies on the Surface
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September 2010 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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May 1994 |
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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April 2008 |
The Grotthuss mechanism
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October 1995 |
Oxidation State Changes and Structure of Electrochromic Iridium Oxide Films
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January 1980 |
Periodic DFT Study of Rutile IrO 2 : Surface Reactivity and Catechol Adsorption
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June 2017 |
The electronic structure of oxygen atom vacancy and hydroxyl impurity defects on titanium dioxide (110) surface
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March 2009 |
Iridium-Based Nanowires as Highly Active, Oxygen Evolution Reaction Electrocatalysts
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January 2018 |
Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt Clusters on Al 2 O 3
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August 2017 |
Improved grid-based algorithm for Bader charge allocation
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January 2007 |
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
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November 2004 |
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
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December 2000 |
Probing the Structure of a Water-Oxidizing Anodic Iridium Oxide Catalyst using Raman Spectroscopy
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November 2016 |
Exceptional Oxygen Reduction Reaction Activity and Durability of Platinum–Nickel Nanowires through Synthesis and Post-Treatment Optimization
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April 2017 |
Dynamic Tuning of a Thin Film Electrocatalyst by Tensile Strain
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November 2019 |
Activity–Stability Trends for the Oxygen Evolution Reaction on Monometallic Oxides in Acidic Environments
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July 2014 |
Chemical Wave Patterns and Oxide Redistribution during Methanol Oxidation on a V-Oxide Promoted Rh(110) Surface
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March 2018 |
A generalized solid-state nudged elastic band method
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February 2012 |
Direct-Coupling O 2 Bond Forming a Pathway in Cobalt Oxide Water Oxidation Catalysts
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August 2011 |