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Theoretical Study of Copper Squarate as a Promising Adsorbent for Small Gases Pollutants

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4-Nitrophenol, 1-nitropyrene, and 9-nitroanthracene emissions in exhaust particles from diesel vehicles with different exhaust gas treatments
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High-energy metal–organic frameworks (HE-MOFs): Synthesis, structure and energetic performance
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Concentrations and spatial distribution of polycyclic aromatic hydrocarbons (PAHs) and nitrated PAHs (NPAHs) in the atmosphere of North China, and the transformation from PAHs to NPAHs
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Polycyclic aromatic hydrocarbons and nitro-polycyclic aromatic hydrocarbons in five East Asian cities: Seasonal characteristics, health risks, and yearly variations
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DFT studies of single and multiple molecular adsorption of CH4, SF6 and H2O in Zeolitic-Imidazolate Framework (ZIF-4 and ZIF-6)
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Separation of bisphenol A and phenol from water by polymer adsorbents: Equilibrium and kinetics studies
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Structural single and multiple molecular adsorption of CO 2 and H 2 O in zeolitic imidazolate framework (ZIF) crystals
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On-road traffic emissions of polycyclic aromatic hydrocarbons and their oxy- and nitro- derivative compounds measured in road tunnel environments
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First principles study on the adsorption of CO2 and H2O on the K2CO3 (001) surface
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Accelerated Intramolecular Charge Transfer in Tetracyanobutadiene- and Expanded Tetracyanobutadiene-Incorporated Asymmetric Triphenylamine–Quinoxaline Push–Pull Conjugates
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The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon
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DFT Mechanistic Study on the Complete Oxidation of Ethylene by the Silica-Supported Pt Catalyst: C═C Activation via the Ethylene Dioxide Intermediate
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A Robust Squarate-Cobalt Metal–Organic Framework for CO2/N2 Separation
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A Simple Step toward Enhancing Hydrothermal Stability of ZIF-8
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Decomposition of Potent Greenhouse Gas Sulfur Hexafluoride (SF6) by Kirschsteinite-dominant Stainless Steel Slag
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DREIDING: a generic force field for molecular simulations
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Water Adsorption in Porous Metal–Organic Frameworks and Related Materials
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Molecular Understanding for the Adsorption of Water and Alcohols in Hydrophilic and Hydrophobic Zeolitic Metal−Organic Frameworks
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Primary Photochemistry of Nitrated Aromatic Compounds: Excited-State Dynamics and NO·Dissociation from 9-Nitroanthracene
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Effect of Pore Topology and Accessibility on Gas Adsorption Capacity in Zeolitic−Imidazolate Frameworks: Bringing Molecular Simulation Close to Experiment
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Photodegradation Mechanisms of 1-Nitropyrene, an Environmental Pollutant: The Effect of Organic Solvents, Water, Oxygen, Phenols, and Polycyclic Aromatics on the Destruction and Product Yields
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Computational modelling of adsorption and diffusion properties of CO 2 and CH 4 in ZIF-8 for gas separation applications: a density functional theory approach
inferredcites →https://doi.org/10.1039/d1cp00214gopenalex-extracted
Negative linear compressibility in nanoporous metal–organic frameworks rationalized by the empty channel structural mechanism
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Rotation-Vibration Spectra of Deuterated Water Vapor
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Understanding Molecular Simulation
inferredcites →https://doi.org/10.1063/5.0057456openalex-extracted
Molecular simulation of C2H4/CO2/N2/O2 adsorption characteristics in lignite and anthracite
inferredcites →https://doi.org/10.1073/pnas.0602439103openalex-extracted
Exceptional chemical and thermal stability of zeolitic imidazolate frameworks
inferredcites →https://doi.org/10.1080/08927022.2020.1808215openalex-extracted
COMPASS III: automated fitting workflows and extension to ionic liquids
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Megacities and Atmospheric Pollution
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Negative linear compressibility in uranyl squarate monohydrate
inferredcites →https://doi.org/10.1088/2053-1591/ab0cc5openalex-extracted
Addendum: anomalous mechanical behavior of the deltic, squaric and croconic cyclic oxocarbon acids
inferredcites →https://doi.org/10.1093/nsr/nwab010openalex-extracted
Selective catalytic reduction of NOx with NH3: opportunities and challenges of Cu-based small-pore zeolites
inferredcites →https://doi.org/10.1103/physrevb.73.155114openalex-extracted
Variational density-functional perturbation theory for dielectrics and lattice dynamics
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-extracted
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/revmodphys.73.515openalex-extracted
Phonons and related crystal properties from density-functional perturbation theory
inferredcites →https://doi.org/10.1111/cgf.12870openalex-extracted
Interactive Analysis of Connolly Surfaces for Various Probes
inferredcites →https://doi.org/10.1524/zkri.220.5.567.65075openalex-extracted
First principles methods using CASTEP
inferredcites →https://doi.org/10.3390/solids3020026openalex-extracted
Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework
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