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Modification of Metals and Ligands in Two-Dimensional Conjugated Metal-Organic Frameworks for Co2 Electroreduction: A Combined Dft and Machine Learning Study
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Large‐Area, Free‐Standing, Two‐Dimensional Supramolecular Polymer Single‐Layer Sheets for Highly Efficient Electrocatalytic Hydrogen Evolution
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Immobilizing Molecular Metal Dithiolene–Diamine Complexes on 2D Metal–Organic Frameworks for Electrocatalytic H2 Production
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Metal-support interactions in designing noble metal-based catalysts for electrochemical CO2 reduction: Recent advances and future perspectives
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Electrochemical reduction of carbon dioxide on the two–dimensional M3(Hexaiminotriphenylene)2 sheet: A computational study
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Efficient electroreduction of CO2 by single-atom catalysts two-dimensional metal hexahydroxybenzene frameworks: A theoretical study
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Heterogeneous N-heterocyclic carbenes supported single-atom catalysts for nitrogen fixation: A combined density functional theory and machine learning study
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A novel 2D Co3(HADQ)2 metal-organic framework as a highly active and stable electrocatalyst for acidic oxygen reduction
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Electrically conductive Pt-MOFs for acidic oxygen reduction: Optimized performance via altering conjugated ligands
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Heterojunction of MXenes and MN4–graphene: Machine learning to accelerate the design of bifunctional oxygen electrocatalysts
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Defect and Interface Engineering for Aqueous Electrocatalytic CO2 Reduction
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Metal–Organic Framework-Based Hierarchically Porous Materials: Synthesis and Applications
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Direct Capture of CO2 from Ambient Air
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Interface-Assisted Synthesis of 2D Materials: Trend and Challenges
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Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte
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Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products
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Metal–Organic Framework-Based Materials for Energy Conversion and Storage
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Metal–Organic Framework Thin Films: From Fundamentals to Applications.
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Competition between CO 2 Reduction and H 2 Evolution on Transition-Metal Electrocatalysts
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Two-Dimensional Metal–Organic Surfaces for Efficient Hydrogen Evolution from Water
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Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
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Prospects of CO 2 Utilization via Direct Heterogeneous Electrochemical Reduction
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Extinction risk from climate change
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Electrochemical oxygen reduction catalysed by Ni3(hexaiminotriphenylene)2
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Oriented electron transmission in polyoxometalate-metalloporphyrin organic framework for highly selective electroreduction of CO2
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A semiconducting layered metal-organic framework magnet
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Visible-light-switched electron transfer over single porphyrin-metal atom center for highly selective electroreduction of carbon dioxide
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Robust and conductive two-dimensional metal−organic frameworks with exceptionally high volumetric and areal capacitance
inferredcites →https://doi.org/10.1038/s41560-019-0450-yopenalex-extracted
Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels
inferredcites →https://doi.org/10.1038/s41929-018-0056-yopenalex-extracted
Machine learning in catalysis
inferredcites →https://doi.org/10.1038/s41929-018-0142-1openalex-extracted
Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution
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Rational catalyst and electrolyte design for CO2 electroreduction towards multicarbon products
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How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
inferredcites →https://doi.org/10.1039/c2ee21234jopenalex-extracted
New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces
inferredcites →https://doi.org/10.1039/c6cs00250aopenalex-extracted
Multifunctional metal–organic framework catalysts: synergistic catalysis and tandem reactions
inferredcites →https://doi.org/10.1039/c6ta10733hopenalex-extracted
Tuning the selectivity and activity of Au catalysts for carbon dioxide electroreduction via grain boundary engineering: a DFT study
inferredcites →https://doi.org/10.1039/d0cs00071jopenalex-extracted
Electrocatalysis for CO 2 conversion: from fundamentals to value-added products
inferredcites →https://doi.org/10.1039/d1ta10688kopenalex-extracted
Mutual modulation via charge transfer and unpaired electrons of catalytic sites for the superior intrinsic activity of N 2 reduction: from high-throughput computation assisted with a machine learning perspective
inferredcites →https://doi.org/10.1039/d3nr06549aopenalex-extracted
Mo-X 4 (X = O, NH and S)-mediated triphenylene-based two-dimensional carbon-rich conjugate frameworks for an efficient nitrogen reduction reaction
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Rational design of single transition-metal atoms anchored on a PtSe 2 monolayer as bifunctional OER/ORR electrocatalysts: a defect chemistry and machine learning study
inferredcites →https://doi.org/10.1063/1.3382344openalex-extracted
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
inferredcites →https://doi.org/10.1063/1.4865107openalex-extracted
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
inferredcites →https://doi.org/10.1063/1.5132354openalex-extracted
Implicit self-consistent electrolyte model in plane-wave density-functional theory
inferredcites →https://doi.org/10.1103/physrevb.13.5188openalex-extracted
Special points for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.48.2081openalex-extracted
Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of ( H 2 O ) 2
inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-extracted
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevb.59.1758openalex-extracted
From ultrasoft pseudopotentials to the projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.89.054303openalex-extracted
Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-extracted
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1109/tit.1967.1053964openalex-extracted
Nearest neighbor pattern classification
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Greedy function approximation: A gradient boosting machine.
inferredcites →https://doi.org/10.48550/arxiv.1201.0490openalex-extracted
Scikit-learn: Machine Learning in Python
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