Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4048-x
Abstract: Hydrogen cyanide (HCN) adsorption on pristine and B–N doped biphenylene nanosheets was investigated by means of density functional theory calculations. According to biphenylene geometry, all distinct possible B–N substitutions were designed. Adsorption energy and electronic… read more here.
Keywords: adsorption; pristine doped; theory; doped biphenylene ... See more keywords
Identification of amphetamine as a stimulant drug by pristine and doped C70 fullerenes: a DFT/TDDFT investigation
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04788-z
Abstract: The density functional theory (DFT) was used to examine the electronic reactivity and sensitivity of a pristine, Si, and Al-doped fullerene C70 with AM drug. AM drug has been shown to be physically absorbed by… read more here.
Keywords: adsorption; pristine doped; c70; drug ... See more keywords
Ab Initio Study of TEPA Adsorption on Pristine, Al and Si Doped Carbon and Boron Nitride Nanotubes
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Inorganic and Organometallic Polymers and Materials"
DOI: 10.1007/s10904-020-01677-5
Abstract: The present first principles study entails the adsorption behavior of N, Nʹ, Nʺ-triethylenephosphoramide (TEPA) drug over the pristine, Si- and Al-doped (5, 5) armchair single-wall carbon and boron-nitride nanotubes (SWCNTs and SWBNNTs). Density functional theory… read more here.
Keywords: adsorption; pristine doped; carbon boron; boron nitride ... See more keywords
Theoretical investigation on H2 oxidation mechanisms over pristine and Sm-doped CeO2(1 1 1) surfaces
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2020.145388
Abstract: Abstract Samarium-doped transition metal oxides are recognized as promising anode materials for solid oxide fuel cell (SOFC). The adsorption and oxidation of hydrogen on both pristine and Sm-doped CeO2(1 1 1) are studied using Hubbard-U density functional… read more here.
Keywords: pristine doped; oxidation; doped ceo2; theoretical investigation ... See more keywords
Intrinsic point defects in pristine and Zn-doped GaAs nanowire surfaces: A first-principles investigation
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2020.145906
Abstract: Abstract Utilizing first-principles calculations, we have systematically investigated on the impact of surface point defects on the stability, electronic and optical properties of pristine and Zn-doped GaAs nanowires. Different defect types (antisite, interstitial and vacancy… read more here.
Keywords: pristine doped; point defects; gaas nanowires; doped gaas ... See more keywords
Adsorption behavior of 2, 3, 7, 8-tetrachlorodibenzo-p-dioxin on pristine and doped black phosphorene: A DFT study.
Sign Up to like & getrecommendations! Published in 2017 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2017.06.120
Abstract: Polychlorinated dibenzo-p-dioxins (PCDDs) are highly toxic to humans. The search for novel and effective methods and materials for detecting or removing these gas pollutants is becoming more important and urgent. With its high specific surface… read more here.
Keywords: pristine doped; tcdd phosphorene; study; tetrachlorodibenzo dioxin ... See more keywords
Detection of SF6 decomposition components by pristine and Cr-doped GaN based on the first-principles theory
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113431
Abstract: Abstract In this work, the first-principles theory is used to simulate the adsorption behavior of four SF6 characteristic decomposed gases on the pristine and Cr-doped GaN (Cr-GaN). The feasibility of the GaN for application as… read more here.
Keywords: principles theory; first principles; sf6; adsorption ... See more keywords
Exploring pristine and Li-doped Mg2NiH4 compounds with potential lithium-storage properties: Ab initio insight
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2018.02.290
Abstract: Abstract In this work, pure and Li-doped Mg2NiH4 hydrides are explored for potential Li-ion battery conversion anode materials applications from state-of-the-art Density functional theory. The most thermodynamically stable Li-doped Mg2NiH4 structure is determined, which possesses… read more here.
Keywords: exploring pristine; pristine doped; doped mg2nih4; ion ... See more keywords
Biocompatibility evaluation on HepG2 and HUAEC of pristine and N-doped carbon nanotubes
Sign Up to like & getrecommendations! Published in 2020 at "Journal of materials research and technology"
DOI: 10.1016/j.jmrt.2020.04.009
Abstract: Abstract Nano-engineered materials such as carbon nanotubes (CNTs) have gained attention due to their many characteristics which make them the ideal material for applications in biomedical areas. The potential use of CNTs in medical applications… read more here.
Keywords: pristine doped; carbon nanotubes; biocompatibility; huaec ... See more keywords
Adsorption sensitivity of pristine and Al- or Si-doped boron nitride nanoflake to COCl2: a DFT study
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1532538
Abstract: ABSTRACT The adsorption of phosgene (COCl2) on pristine, Al- and Si-doped boron nitride nanoflakes (BNNFs) is studied using density functional theory calculations. The adsorption energies of the most stable complexes, formed from interaction between COCl2… read more here.
Keywords: adsorption; pristine doped; boron nitride; doped boron ... See more keywords
TD-DFT, NBO, AIM, RDG and Thermodynamic Studies of Interactions of 5-Fluorouracil Drug with Pristine and P-doped Al12N12 Nanocage
Sign Up to like & getrecommendations! Published in 2020 at "Physical Chemistry Research"
DOI: 10.22036/pcr.2020.213588.1714
Abstract: In the present study, the capability of the pristine and P-doped Al12N12 nanocage to deliver and detect of 5-Fluorouracil (5-FU) anticancer drug are investigated using the density functional theory (DFT) at the cam-B3LYP/6-31G(d, P) level… read more here.
Keywords: drug; doped al12n12; al12n12 nanocage; aim ... See more keywords