Journal ArticleDOI
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole
Misbah Asif,Hasnain Sajid,Faizan Ullah,Sidra Khan,Khurshid Ayub,Mazhar Amjad Gilani,Muhammad Arshad,Mohammed Salim Akhter,Tariq Mahmood +8 more
TLDR
In this paper, the authors demonstrate the adsorption performance of tetracyclic oligopyrrole (CTPy) towards NH3 and nitrogen halides including NF3, NCl3 and NBr3.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2021-05-01. It has received 17 citations till now. The article focuses on the topics: Molecule & Conductive polymer.read more
Citations
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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.
Journal ArticleDOI
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.
Journal ArticleDOI
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases
Hasnain Sajid,Sabir Ali Siddique,Ejaz Ahmed,Muhammad Arshad,Mazhar Amjad Gilani,Abdur Rauf,Muhammad Imran,Tariq Mahmood +7 more
TL;DR: In this paper , the adsorption of nitrogen and sulfur-containing gaseous molecules on inorganic oxide nanocages is analyzed through DFT simulations, and the results show that the molecules strongly bind with the Ca12O12 nanocage.
Journal ArticleDOI
Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study
TL;DR: In this article, the effect of fluorination on the adsorption properties of furan, thiophene, pyrrole, and benzene was investigated with the help of density functional theory (DFT) calculations.
Journal ArticleDOI
First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via h-g-C3N4 quantum dot
TL;DR: In this paper , the density functional theory (DFT) simulations were performed to understand the sensing behavior of heptazine-based graphitic (h-g-C 3 N 4 ) quantum dot towards hydrazine, dimethylhydrazine (DHy), and phenylhydrazines (PHy), showing that the high stability of the reported complexes was due to the presence of dominant dispersion forces.
References
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Tian Lu,Feiwu Chen +1 more
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cclib: A library for package‐independent computational chemistry algorithms
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GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions.
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Psi4: an open-source ab initio electronic structure program
Justin M. Turney,Andrew C. Simmonett,Robert M. Parrish,Edward G. Hohenstein,Francesco A. Evangelista,Justin T. Fermann,Benjamin Mintz,Lori A. Burns,Jeremiah J. Wilke,Micah L. Abrams,Nicholas J. Russ,Matthew L. Leininger,Curtis L. Janssen,Edward T. Seidl,Wesley D. Allen,Henry F. Schaefer,Rollin A. King,Edward F. Valeev,C. David Sherrill,T. Daniel Crawford +19 more
TL;DR: The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and coupled cluster and offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program's capabilities.
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Two-Dimensional Nanostructured Materials for Gas Sensing
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