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Exploiting new 3D Cu(I)-based metal-organic framework as fluorescent sensor for nitroaromatics: An integrated experimental and computational investigation
Elsevier | 2019|Keywords: Theoretical calculation -
A fluorescent Cd(II) based 2-D coordination polymer for highly selective detection of nitroaromatics and Hg2+
Taylor & Francis Verlag | 2018|Keywords: theoretical calculation -
One-pot fabrication of lignin-based aromatic porous polymers for efficient removal of bisphenol AF from water
Elsevier | 2021|Keywords: Theoretical calculation -
Degradation of fluopyram in water under ozone enhanced microbubbles: Kinetics, degradation products, reaction mechanism, and toxicity evaluation
Elsevier | 2020|Keywords: Theoretical calculation -
Graphyne and Its Family: Recent Theoretical Advances
American Chemical Society | 2019|Keywords: theoretical calculation -
Selective adsorption of Pb2+ and Cu2+ on amino-modified attapulgite: Kinetic, thermal dynamic and DFT studies
Elsevier | 2020|Keywords: Theoretical calculation -
Fluorescent sensing of nitroaromatics by two coordination polymers having potential active sites
Elsevier | 2017|Keywords: Theoretical calculation -
Adsorption of phenanthrene and its monohydroxy derivatives on polyvinyl chloride microplastics in aqueous solution: Model fitting and mechanism analysis
Elsevier | 2020|Keywords: Theoretical calculation -
Theoretical calculation of a TiO2-based photocatalyst in the field of water splitting: A review
Free accessDeGruyter | 2020|Keywords: theoretical calculation -
Synthesis and structural study of some N-acyl-4-allylsemicarbazides and the product of their cyclization with a potential antimicrobial activity
Elsevier | 2020|Keywords: Theoretical calculation -
Reveal a hidden highly toxic substance in biochar to support its effective elimination strategy
Elsevier | 2020|Keywords: Theoretical calculation -
Interface Engineering of Co(OH)2 Nanosheets Growing on the KNbO3 Perovskite Based on Electronic Structure Modulation for Enhanced Peroxymonosulfate Activation
American Chemical Society | 2022|Keywords: theoretical calculation -
CsCdGa3O6: A I-II-III-O (I = alkali metal, II = divalent metal, III = Al, Ga, In) type oxide featuring [Ga4O14]16− helical belts linked [Ga6O6]6+ and [Ga8O8]8+ cages
Elsevier | 2021|Keywords: Theoretical calculation -
Mechanistic insights into the reactivity of Ferrate(VI) with phenolic compounds and the formation of coupling products
Elsevier | 2019|Keywords: Theoretical calculation -
Substitution effect on the geometry and electronic structure of the ferrocene
Wiley | 2007|Keywords: theoretical calculation -
Modeling interactions between ethyl xanthate and Cu/Fe ions using DFT/B3LYP approach
Elsevier | 2015|Keywords: Theoretical calculation -
Effect of alkyl substituent for cyclohexane on pyrolysis towards sooting tendency from theoretical principle
Elsevier | 2021|Keywords: Theoretical calculation -
Proton-Sensitive Free-Radical Dimer Evolution Is a Critical Control Point for the Synthesis of Δ2,2'-Bibenzothiazines
Free accessBASE | 2020|Keywords: theoretical calculation -
Theoretical and experimental insights into the ·OH-mediated mineralization mechanism of flutriafol
Elsevier | 2017|Keywords: Theoretical calculation
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