Journal ArticleDOI
Interaction of halomethane CH3Z (Z = F, Cl, Br) with X12Y12 (X = B, Al, Ga & Y = N, P, As) nanocages
TLDR
In this article , the feasibility of detecting halomethanes containing CH 3 F, CH 3 Cl, and CH 3 Br onto the exterior surface of inorganic-based nanocages X 12 Y 12 (X = B, Al, Ga, and Y = N, P, As) was investigated using a density functional theory.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2022-02-01. It has received 10 citations till now. The article focuses on the topics: Chemistry & Nanocages.read more
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Adsorption properties of metal functionalized fullerene (C59Au, C59Hf, C59Ag, and C59Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation
Chioma G. Apebende,Hitler Louis,A Owen,I Benjamin,Ismail O. Amodu,T. Gber,Fredrick C. Asogwa +6 more
TL;DR: In this paper , a theoretical study was conducted to evaluate the efficiency of fullerene C60 and its metal functionalized nano clusters as a sensor for hydroxyurea (HXU).
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Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC2N nanotube
TL;DR: In this article , the authors used wave function analysis to determine the type of intermolecular interactions, including natural bond orbital (NBO), non-covalent interactions (NCI), and quantum theory of atoms in molecules (QTAIM) using B3lyP-D3/6-311G(d) model chemistry.
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Interaction of the Serine Amino Acid with BNNT, BNAlNT, and BC_2NNT
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Gas-Phase Interaction of CO, CO2, H2S, NH3, NO, NO2, and SO2 with Zn12O12 and Zn24 Atomic Clusters
TL;DR: In this paper , the authors investigated the intermolecular interaction between the pollutants such as CO, CO2, H2S, NH3, NO, NO2, and SO2 gases with the Zn24 and Zn12O12 atomic clusters, using the density functional theory (DFT) at the meta-hybrid functional TPSSh and LANl2Dz basis set.
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DFT design of novel nano-bud from B12N12 and C60 fullerene
Akram Azadi,Hamid Reza Shamlouei +1 more
TL;DR: In this article , the authors designed different structures of new nanobuds and investigated the possibility of their formation using DFT-based calculation methods and found that the electrical behavior of the designed nano-buds is more similar to the C60 molecule, while the presence of boron nitride attached to it causes the transfer of electric charge from borone nitride to C60, resulting in the separation of electric charges and dipole.
References
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
TL;DR: A large set of more than 300 molecules representing all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table, and recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
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Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.