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Molecular modelling of Al24N24 nanocage for the chemical sensing of phosgene and mustard chemical warfare agents: First theoretical framework

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  • Computational and Theoretical Chemistry
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  • Dec 1, 2023
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DFT study of N-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction

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  • Computational and Theoretical Chemistry
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  • Dec 1, 2023
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The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study

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  • Computational and Theoretical Chemistry
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  • Dec 1, 2023
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Density functional theory and quantum mechanics studies of 2D carbon nanostructures (graphene and graphene oxide) for Lenalidomide anticancer drug delivery

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  • Computational and Theoretical Chemistry
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  • Dec 1, 2023
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Insights into the geometrical parameters, charge distribution, and reactivity of Ca, Mg, Sr, and Bi complexes of piroxicam and meloxicam: A quantum chemical study

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  • Computational and Theoretical Chemistry
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  • Dec 1, 2023
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Molecular configuration, electronic properties, reaction activity of metal-free naphthalocyanine under the external electric field

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  • Computational and Theoretical Chemistry
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  • Dec 1, 2023
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Trifluoromethyl anion: Generation, stability, and SNAr reactivity in crown ether complex analyzed by theoretical calculations

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  • Computational and Theoretical Chemistry
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  • Dec 1, 2023
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Harmonic oscillator model of aromaticity (HOMA) in conjugated radicals and cations

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  • Computational and Theoretical Chemistry
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  • Dec 1, 2023
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Effects of external electric fields on molecular properties of nitrogen/tetrafluoromethane complex: A density functional theory study

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  • Computational and Theoretical Chemistry
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  • Dec 1, 2023
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First-principles investigations upon Pd-decorated Janus WSSe monolayer for sensing typical gases in overload dry-type transformers

  • Computational and Theoretical Chemistry
  • Citations: 0
  • Nov 1, 2023
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