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https://doi.org/10.2139/ssrn.4653503

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Surface‐Halogenation‐Induced Atomic‐Site Activation and Local Charge Separation for Superb CO2 Photoreduction
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Nanocatalysts for Electrocatalytic Oxidation of Ethanol
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Effect of the damping function in dispersion corrected density functional theory
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Fibrous Phase Red Phosphorene as a New Photocatalyst for Carbon Dioxide Reduction and Hydrogen Evolution
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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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Red phosphorus: An elemental photocatalyst for hydrogen formation from water
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A modulated electronic state strategy designed to integrate active HER and OER components as hybrid heterostructures for efficient overall water splitting
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Synergistic effect of Ru-N4 sites and Cu-N3 sites in carbon nitride for highly selective photocatalytic reduction of CO2 to methane
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Role of oxygen vacancy in metal oxides for photocatalytic CO2 reduction
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Two-dimensional MoSSe/g-GeC van der waals heterostructure as promising multifunctional system for solar energy conversion
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Arsenic carbide allotropes prediction: An efficient platform for hole-conductions, optical and photocatalysis applications
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Newfound two-dimensional Bi2Se3 monolayers for driving hydrogen evolution reaction with the visible-light
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How to predict very large and complex crystal structures
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New developments in evolutionary structure prediction algorithm USPEX
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Electrolysis of water on oxide surfaces
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Preparation of water-compatible molecularly imprinted thiol-functionalized activated titanium dioxide: Selective adsorption and efficient photodegradation of 2, 4-dinitrophenol in aqueous solution
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Allotropes selection apropos of photocatalytic CO2 reduction from first principles studies
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Boosting of water splitting using the chemical energy simultaneously harvested from light, kinetic energy and electrical energy using N doped 4H-SiC nanohole arrays
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High-Throughput Computational Discovery and Intelligent Design of Two-Dimensional Functional Materials for Various Applications
inferredcites →https://doi.org/10.1021/acs.jpcc.6b06161openalex-extracted
Electrical and Optical Properties of Germanene on Single-Layer BeO Substrate
inferredcites →https://doi.org/10.1021/acs.jpclett.1c03708openalex-extracted
SiCP4 Monolayer with a Direct Band Gap and High Carrier Mobility for Photocatalytic Water Splitting
inferredcites →https://doi.org/10.1021/acs.jpclett.7b02153openalex-extracted
Prediction of Green Phosphorus with Tunable Direct Band Gap and High Mobility
inferredcites →https://doi.org/10.1021/acscatal.0c02557openalex-extracted
Photocatalytic CO2 Reduction: A Review of Ab Initio Mechanism, Kinetics, and Multiscale Modeling Simulations
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How Evolutionary Crystal Structure Prediction Works—and Why
inferredcites →https://doi.org/10.1021/jacs.8b07855openalex-extracted
PdSeO 3 Monolayer: Promising Inorganic 2D Photocatalyst for Direct Overall Water Splitting Without Using Sacrificial Reagents and Cocatalysts
inferredcites →https://doi.org/10.1021/jacs.9b08897openalex-extracted
Single Site Cobalt Substitution in 2D Molybdenum Carbide (MXene) Enhances Catalytic Activity in the Hydrogen Evolution Reaction
inferredcites →https://doi.org/10.1021/jp061633oopenalex-extracted
Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations
inferredcites →https://doi.org/10.1038/238037a0openalex-extracted
Electrochemical Photolysis of Water at a Semiconductor Electrode
inferredcites →https://doi.org/10.1038/277637a0openalex-extracted
Photoelectrocatalytic reduction of carbon dioxide in aqueous suspensions of semiconductor powders
inferredcites →https://doi.org/10.1038/nature04233openalex-extracted
Two-dimensional gas of massless Dirac fermions in graphene
inferredcites →https://doi.org/10.1038/nmat1752openalex-extracted
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
inferredcites →https://doi.org/10.1038/nmat2317openalex-extracted
A metal-free polymeric photocatalyst for hydrogen production from water under visible light
inferredcites →https://doi.org/10.1038/nmat3568openalex-extracted
The high-throughput highway to computational materials design
inferredcites →https://doi.org/10.1038/nnano.2013.272openalex-extracted
Efficient solar water-splitting using a nanocrystalline CoO photocatalyst
inferredcites →https://doi.org/10.1038/nnano.2014.35openalex-extracted
Black phosphorus field-effect transistors
inferredcites →https://doi.org/10.1038/s41467-020-16077-zopenalex-extracted
Red-phosphorus-impregnated carbon nanofibers for sodium-ion batteries and liquefaction of red phosphorus
inferredcites →https://doi.org/10.1038/s41467-023-37676-6openalex-extracted
Subtle tuning of nanodefects actuates highly efficient electrocatalytic oxidation
inferredcites →https://doi.org/10.1038/s43586-023-00243-wopenalex-extracted
Photocatalytic CO2 reduction
inferredcites →https://doi.org/10.1038/srep06677openalex-extracted
Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene
inferredcites →https://doi.org/10.1038/srep41253openalex-extracted
UV and visible light photocatalytic activity of Au/TiO2 nanoforests with Anatase/Rutile phase junctions and controlled Au locations
inferredcites →https://doi.org/10.1039/b800489gopenalex-extracted
Heterogeneous photocatalyst materials for water splitting
inferredcites →https://doi.org/10.1039/c3tc00629hopenalex-extracted
Ab initio study of electronic and optical behavior of two-dimensional silicon carbide
inferredcites →https://doi.org/10.1039/c5cp07585hopenalex-extracted
Black phosphorene/monolayer transition-metal dichalcogenides as two dimensional van der Waals heterostructures: a first-principles study
inferredcites →https://doi.org/10.1039/c8cp06162aopenalex-extracted
Two dimensional allotropes of arsenene with a wide range of high and anisotropic carrier mobility
inferredcites →https://doi.org/10.1039/c8ta01019fopenalex-extracted
Electronic structures and enhanced photocatalytic properties of blue phosphorene/BSe van der Waals heterostructures
inferredcites →https://doi.org/10.1039/c8ta07034bopenalex-extracted
p-Type BP nanosheet photocatalyst with AQE of 3.9% in the absence of a noble metal cocatalyst: investigation and elucidation of photophysical properties
inferredcites →https://doi.org/10.1063/1.2210932openalex-extracted
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
inferredcites →https://doi.org/10.1063/1.2404663openalex-extracted
Influence of the exchange screening parameter on the performance of screened hybrid functionals
inferredcites →https://doi.org/10.1080/00268978600100141openalex-extracted
An extension of the canonical ensemble molecular dynamics method
inferredcites →https://doi.org/10.1088/1361-6463/aac563openalex-extracted
Theoretical design of blue phosphorene/arsenene lateral heterostructures with superior electronic properties
inferredcites →https://doi.org/10.1103/physrevb.50.17953openalex-extracted
Projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-extracted
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/revmodphys.87.897openalex-extracted
Density functional theory: Its origins, rise to prominence, and future
inferredcites →https://doi.org/10.1126/science.1102896openalex-extracted
Electric Field Effect in Atomically Thin Carbon Films
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