Generalized Gradient Approximation Made Simple
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October 1996 |
Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study
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January 2019 |
The synthesis and synergistic catalysis of iron phthalocyanine and its graphene-based axial complex for enhanced oxygen reduction
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April 2018 |
Systematic study of transition-metal (Fe, Co, Ni, Cu) phthalocyanines as electrocatalysts for oxygen reduction and their evaluation by DFT
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January 2016 |
Projector augmented-wave method
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December 1994 |
Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure
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April 2006 |
Single-Atom Catalysts for Electrochemical Water Splitting
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June 2018 |
Spin Tuning of Electron-Doped Metal–Phthalocyanine Layers
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February 2014 |
The electrochemical behavior of cobalt phthalocyanine/platinum as methanol-resistant oxygen-reduction electrocatalysts for DMFC
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February 2007 |
Oxygen reduction and evolution at single-metal active sites: Comparison between functionalized graphitic materials and protoporphyrins
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January 2013 |
Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting
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July 2017 |
Transition metal anchored C 2 N monolayers as efficient bifunctional electrocatalysts for hydrogen and oxygen evolution reactions
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January 2018 |
Single Layer of Polymeric Cobalt Phthalocyanine: Promising Low-Cost and High-Activity Nanocatalysts for CO Oxidation
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April 2013 |
Oxygen evolution on well-characterized mass-selected Ru and RuO 2 nanoparticles
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January 2015 |
Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis
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September 2011 |
Space-Confinement-Induced Synthesis of Pyridinic- and Pyrrolic-Nitrogen-Doped Graphene for the Catalysis of Oxygen Reduction
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September 2013 |
Manganese Phthalocyanine Derivatives Synthesized by On-Surface Cyclotetramerization
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July 2014 |
A fast and robust algorithm for Bader decomposition of charge density
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June 2006 |
Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis
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April 2013 |
Tailoring molecular architectures of Fe phthalocyanine on nanocarbon supports for high oxygen reduction performance
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January 2015 |
Alternative energy technologies
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November 2001 |
Computational screening of transition-metal single atom doped C 9 N 4 monolayers as efficient electrocatalysts for water splitting
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January 2019 |
Absorption induced modulation of magnetism in two-dimensional metal-phthalocyanine porous sheets
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May 2013 |
Trends in the Exchange Current for Hydrogen Evolution
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January 2005 |
Oxygen Reduction Reaction on Pt and Pt Bimetallic Surfaces: A Selective Review
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July 2001 |
Stable and Efficient Nitrogen-Containing Carbon-Based Electrocatalysts for Reactions in Energy-Conversion Systems
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June 2018 |
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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December 2000 |
Unraveling Oxygen Reduction Reaction Mechanisms on Carbon-Supported Fe-Phthalocyanine and Co-Phthalocyanine Catalysts in Alkaline Solutions
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November 2009 |
Innentitelbild: Fein-Tuning der Porengröße in versteiften ZIF-8_Cm-Gerüsten durch eine Mixed-Linker-Strategie für verbesserte permeative CO 2 /CH 4 -Trennung (Angew. Chem. 1/2019)
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December 2018 |
Mo isolated single atoms on S, N-codoped carbon as efficient catalyst for hydrogen evolution reaction: A theoretical evaluation
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April 2019 |
Electrolysis of water on (oxidized) metal surfaces
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December 2005 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Single-Atom Catalysts: Emerging Multifunctional Materials in Heterogeneous Catalysis
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September 2017 |
An ethynyl-linked Fe/Co heterometallic phthalocyanine conjugated polymer for the oxygen reduction reaction
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January 2018 |
Quantum size effects in ambient CO oxidation catalysed by ligand-protected gold clusters
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March 2010 |
How covalence breaks adsorption-energy scaling relations and solvation restores them
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January 2017 |
Single Atom (Pd/Pt) Supported on Graphitic Carbon Nitride as an Efficient Photocatalyst for Visible-Light Reduction of Carbon Dioxide
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May 2016 |
Electronic structure modification of platinum on titanium nitride resulting in enhanced catalytic activity and durability for oxygen reduction and formic acid oxidation
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September 2015 |
Carrier induced magnetic coupling transitions in phthalocyanine-based organometallic sheet
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January 2014 |
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
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February 2014 |
Theoretical insight into highly durable iron phthalocyanine derived non-precious catalysts for oxygen reduction reactions
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January 2014 |
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
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August 1992 |
In Situ Photochemical Activation of Sulfate for Enhanced Degradation of Organic Pollutants in Water
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February 2017 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
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March 2011 |
Assessing Carbon-Based Anodes for Lithium-Ion Batteries: A Universal Description of Charge-Transfer Binding
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July 2014 |
Electrolysis of water on oxide surfaces
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September 2007 |
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
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January 2015 |
Hierarchy of Chemical Bonding in the Synthesis of Fe-Phthalocyanine on Metal Surfaces: A Local Spectroscopy Approach
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September 2014 |
Special points for Brillouin-zone integrations
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June 1976 |
Transition‐Metal Single Atoms Anchored on Graphdiyne as High‐Efficiency Electrocatalysts for Water Splitting and Oxygen Reduction
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January 2019 |
Redox transitions of chromium, manganese, iron, cobalt and nickel protoporphyrins in aqueous solution
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January 2008 |
High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction
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June 2015 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Single Layer of Polymeric Fe-Phthalocyanine: An Organometallic Sheet on Metal and Thin Insulating Film
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February 2011 |
Gold catalysis at the gas–solid interface: role of the support in determining activity and selectivity in the hydrogenation of m-dinitrobenzene
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January 2011 |
Demetalation of a Single Organometallic Complex
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July 2011 |
Role of renewable energy sources in environmental protection: A review
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April 2011 |
Strain-Induced Spin Crossover in Phthalocyanine-Based Organometallic Sheets
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October 2012 |
Two-dimensional iron-phthalocyanine (Fe-Pc) monolayer as a promising single-atom-catalyst for oxygen reduction reaction: a computational study
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January 2015 |
Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces
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October 2004 |
Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet
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September 2011 |
A New Fuel Cell Cathode Catalyst
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March 1964 |
Pre-combustion CO 2 capture by transition metal ions embedded in phthalocyanine sheets
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June 2012 |
Probing the Influence of the Conjugated Structure and Halogen Atoms of Poly-Iron-Phthalocyanine on the Oxygen Reduction Reaction by X-ray Absorption Spectroscopy and Density Functional Theory
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February 2015 |
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
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November 2004 |
Nanostructured hydrotreating catalysts for electrochemical hydrogen evolution
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January 2014 |
Remarkable Performance of Ir 1 /FeO x Single-Atom Catalyst in Water Gas Shift Reaction
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October 2013 |
Bifunctional CoNx embedded graphene electrocatalysts for OER and ORR: A theoretical evaluation
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April 2018 |
Towards the computational design of solid catalysts
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April 2009 |
Computational screening of two-dimensional coordination polymers as efficient catalysts for oxygen evolution and reduction reaction
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August 2017 |
Rationale for mixing exact exchange with density functional approximations
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December 1996 |
Iron polyphthalocyanine sheathed multiwalled carbon nanotubes: A high-performance electrocatalyst for oxygen reduction reaction
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May 2016 |
Transition metal-embedded two-dimensional C 3 N as a highly active electrocatalyst for oxygen evolution and reduction reactions
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January 2019 |
Density Functional Theory Study of Iron Phthalocyanine Porous Layer Deposited on Graphene Substrate: A Pt-Free Electrocatalyst for Hydrogen Fuel Cells
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January 2016 |
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
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September 2009 |