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Updated: Mar 21, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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The polythiophene molecular segment as a sensor model for H2O, HCN, NH3, SO3, and H2S: a density functional theory

Ali Shokuhi Rad1, Mehri Esfahanian2, Etesam Ganjian3

  • 1Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran. a.shokuhi@gmail.com.

Journal of Molecular Modeling
|May 15, 2016
PubMed

Keywords:
AdsorptionDFTMolecular interactionPolymeric sensorPolythiophene

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