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Density functional theory in surface chemistry and catalysis
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January 2011 |
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Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design
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June 2016 |
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Interfacial Field-Driven Proton-Coupled Electron Transfer at Graphite-Conjugated Organic Acids
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November 2020 |
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Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
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January 1974 |
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O-Doping Boosts the Electrochemical Oxygen Reduction Activity of a Single Fe Site in Hydrophilic Carbon with Deep Mesopores
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November 2019 |
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Understanding the Activity of Single-Atom Catalysis from Frontier Orbitals
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October 2020 |
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Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca
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October 1997 |
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The isomers of silacyclopropane
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November 1980 |
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Advanced capabilities for materials modelling with Quantum ESPRESSO
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October 2017 |
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Understanding Active Sites in Pyrolyzed Fe–N–C Catalysts for Fuel Cell Cathodes by Bridging Density Functional Theory Calculations and 57 Fe Mössbauer Spectroscopy
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September 2019 |
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Identification of Active Sites of Pure and Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Using Constant-Potential Calculations
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May 2020 |
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Grand canonical simulations of electrochemical interfaces in implicit solvation models
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January 2019 |
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Surface Charge and Electrostatic Spin Crossover Effects in CoN 4 Electrocatalysts
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September 2020 |
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The influence of polarization functions on molecular orbital hydrogenation energies
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January 1973 |
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Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics
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October 2019 |
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Electronic Structure Effects in Transition Metal Surface Chemistry
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November 2013 |
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Computational catalyst screening: Scaling, bond-order and catalysis
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September 2016 |
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Prediction of solid oxide fuel cell cathode activity with first-principles descriptors
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January 2011 |
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Effects of d -band shape on the surface reactivity of transition-metal alloys
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March 2014 |
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Assessing Carbon-Based Anodes for Lithium-Ion Batteries: A Universal Description of Charge-Transfer Binding
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July 2014 |
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Compact contracted basis sets for third-row atoms: Ga-Kr
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November 1990 |
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Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe–N–C Materials
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August 2022 |
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Free-atom-like d states in single-atom alloy catalysts
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August 2018 |
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Multicapacitor Approach to Interfacial Proton-Coupled Electron Transfer Thermodynamics at Constant Potential
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September 2021 |
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An improved d-band model of the catalytic activity of magnetic transition metal surfaces
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November 2016 |
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Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors
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November 2019 |
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Versatile Strategy for Tuning ORR Activity of a Single Fe-N 4 Site by Controlling Electron-Withdrawing/Donating Properties of a Carbon Plane
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March 2019 |
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6-31G* basis set for third-row atoms
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January 2001 |
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Activity Descriptor Identification for Oxygen Reduction on Nonprecious Electrocatalysts: Linking Surface Science to Coordination Chemistry
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October 2013 |
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The Key Role of Competition between Orbital and Electrostatic Interactions in the Adsorption on Transition Metal Single‐Atom Catalysts Anchored by N‐doped Graphene
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June 2022 |
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Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites
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October 2021 |
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A DFT study of the interplay between dopants and oxygen functional groups over the graphene basal plane – implications in energy-related applications
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January 2017 |
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Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
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October 1982 |
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Why gold is the noblest of all the metals
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July 1995 |
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Electrosorption at metal surfaces from first principles
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September 2020 |
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Tuning Charge Distribution of FeN 4 via External N for Enhanced Oxygen Reduction Reaction
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May 2021 |
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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September 2009 |
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Electronic Structure of Single-Atom Alloys and Its Impact on The Catalytic Activities
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January 2022 |
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A Perovskite Electronic Structure Descriptor for Electrochemical CO 2 Reduction and the Competing H 2 Evolution Reaction
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September 2019 |
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The electronic structure underlying electrocatalysis of two‐dimensional materials
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May 2019 |
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Ruthenium atomically dispersed in carbon outperforms platinum toward hydrogen evolution in alkaline media
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February 2019 |
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
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March 1972 |
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Generalized Gradient Approximation Made Simple
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October 1996 |
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6-31G * basis set for atoms K through Zn
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July 1998 |
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Chemical Reactivity Descriptor for the Oxide-Electrolyte Interface in Li-Ion Batteries
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August 2017 |
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A pyridinic Fe-N4 macrocycle models the active sites in Fe/N-doped carbon electrocatalysts
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October 2020 |
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Active edge sites in MoSe 2 and WSe 2 catalysts for the hydrogen evolution reaction: a density functional study
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January 2014 |
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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
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January 1971 |
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Understanding the Effect of Steps, Strain, Poisons, and Alloying: Methane Activation on Ni Surfaces
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November 2005 |
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Self-optimizing, highly surface-active layered metal dichalcogenide catalysts for hydrogen evolution
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July 2017 |
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Theoretical Resolution of the Exceptional Oxygen Reduction Activity of Au(100) in Alkaline Media
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May 2019 |
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Graphite-Conjugated Acids Reveal a Molecular Framework for Proton-Coupled Electron Transfer at Electrode Surfaces
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May 2019 |