Journal Article10.1016/J.CHEMPHYS.2021.111169
Interaction studies of diclofenac and ibuprofen molecules on armchair bismuthene nanotubes: A first-principles study
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TL;DR: In this paper, the authors explored the toxicants-removing ability of the buckled bismuthene nanotube (b-BiNT) through density functional theory calculations.
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About: This article is published in Chemical Physics. The article was published on 01 Jun 2021.
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Citations
A first principles study on electrochemical sensing of highly toxic pesticides by using porous C4N nanoflake
TL;DR: In this article, the potential application of C4N nanoflake as a chemical sensor for the toxic pesticides has been investigated using density functional theory calculations, and the sensing ability of C 4N for pesticides is evaluated through the interaction energy, noncovalent interaction index (NCI), quantum theory of atoms in molecule (QTAIM), molecular orbitals and CHELPG charge transfer analyses.
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Molecular interaction studies of styrene on single and double-walled square-octagon phosphorene nanotubes – First-principles investigation
TL;DR: In this paper, double and single-walled square-octagon allotrope of phosphorus nanotube (s-o PNT) is chosen as primary materials in the study to sense the presence of toxic styrene.
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A first principles study on electrochemical sensing of highly toxic pesticides by using porous C4N nanoflake
TL;DR: In this article , the potential application of C4N nanoflake as a chemical sensor for the toxic pesticides has been investigated using density functional theory calculations, and the sensing ability of C 4N for pesticides is evaluated through the interaction energy, noncovalent interaction index (NCI), quantum theory of atoms in molecule (QTAIM), molecular orbitals and CHELPG charge transfer analyses.
23
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde - A first-principles insight.
TL;DR: In this article, the structural stability of zipper phosphorene nanosheet (zP-NS) and the adsorption behavior of toxic aldehyde compounds including formaldehyde (FD) and acetaldehyde (AD) were investigated based on first-principles calculation.
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Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – A DFT insight
TL;DR: In this paper, the structural stableness and electronic properties of As-NS were studied in the framework of density functional theory with the GGA/B86LYP level of theory.
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QuantumATK: an integrated platform of electronic and atomic-scale modelling tools.
Søren Smidstrup,Troels Markussen,Pieter Vancraeyveld,Jess Wellendorff,Julian Schneider,Tue Gunst,Tue Gunst,Brecht Verstichel,Daniele Stradi,Petr Khomyakov,Ulrik Grønbjerg Vej-Hansen,Maeng-Eun Lee,Samuel T. Chill,Filip Rasmussen,G. Penazzi,Fabiano Corsetti,Ari Ojanperä,Kristian Jensen,Mattias Lau Nøhr Palsgaard,Mattias Lau Nøhr Palsgaard,Umberto Martinez,Anders Blom,Mads Brandbyge,Kurt Stokbro +23 more
TL;DR: QuantumATK as discussed by the authors is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers, which enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations.
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