Electronic Spin Moment As a Catalytic Descriptor for Fe Single-Atom Catalysts Supported on C2N

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

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Regulating Photocatalysis by Spin-State Manipulation of Cobalt in Covalent Organic Frameworks

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Identification of the Electronic and Structural Dynamics of Catalytic Centers in Single-Fe-Atom Material

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Identification of durable and non-durable FeNx sites in Fe–N–C materials for proton exchange membrane fuel cells

(2020) Jingkun Li et al.   Nature Catalysis

Direct magnetic enhancement of electrocatalytic water oxidation in alkaline media

(2019) Felipe A. Garcés-Pineda et al.   Nature Energy

Enhanced Activity of C2N-Supported Single Co Atom Catalyst by Single Atom Promoter

(2019) Wenhui Zhong et al.   Journal of Physical Chemistry Letters

Heterogeneous single-atom catalysis

(2018) Aiqin Wang et al.   Nature Reviews Chemistry

Alkene Isomerization–Hydroboration Catalyzed by First-Row Transition-Metal (Mn, Fe, Co, and Ni) N-Phosphinoamidinate Complexes: Origin of Reactivity and Selectivity

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Exclusive Ni–N4 Sites Realize Near-Unity CO Selectivity for Electrochemical CO2 Reduction

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Discriminating Catalytically Active FeNx Species of Atomically Dispersed Fe–N–C Catalyst for Selective Oxidation of the C–H Bond

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Electrochemical Reduction of CO2 Catalyzed by Fe-N-C Materials: A Structure–Selectivity Study

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What is NBO analysis and how is it useful?

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Conversion of Dinitrogen to Ammonia by FeN3-Embedded Graphene

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Two-State Reactivity in Low-Valent Iron-Mediated C–H Activation and the Implications for Other First-Row Transition Metals

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Nonprecious Bimetallic (Fe,Mo)–N/C Catalyst for Efficient Oxygen Reduction Reaction

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Polydopamine-Inspired, Dual Heteroatom-Doped Carbon Nanotubes for Highly Efficient Overall Water Splitting

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A single iron site confined in a graphene matrix for the catalytic oxidation of benzene at room temperature

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Dinickelametallocenes: Sandwich Compounds of the First-Row Transition Metals (M = Fe, Co, Ni) with Two Pentahapto Planar Nickelacycle Ligands

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Nanoscale Fe2O3-Based Catalysts for Selective Hydrogenation of Nitroarenes to Anilines

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Self-Supporting Oxygen Reduction Electrocatalysts Made from a Nitrogen-Rich Network Polymer

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Multiwfn: A multifunctional wavefunction analyzer

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Single-atom catalysis of CO oxidation using Pt1/FeO x

(2011) Botao Qiao et al.   Nature Chemistry

High-Performance Electrocatalysts for Oxygen Reduction Derived from Polyaniline, Iron, and Cobalt

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Natural bond orbital methods

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

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Density functional theory for transition metals and transition metal chemistry

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