Cargando…

A DFT and QTAIM insight into ethylene oxide adsorption on the surfaces of pure and metal-decorated inorganic fullerene-like nanoclusters

In this industrial era, the use of low-dimensional nanomaterials as gas sensors for environmental monitoring has received enormous interest. To develop an effective sensing method for ethylene oxide (EO), DFT computations are conducted using method ωB97X-D and B3LYP with 6-31G(d,p) basis set to eval...

Descripción completa

Detalles Bibliográficos
Autores principales:	Dhali, Palash, Oishi, Adita Afrin, Das, Antu, Hossain, Md Rakib, Ahmed, Farid, Roy, Debashis, Hasan, Md Mehade
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2023
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10558507/ https://www.ncbi.nlm.nih.gov/pubmed/37809619 http://dx.doi.org/10.1016/j.heliyon.2023.e19407

Ejemplares similares

A theoretical study of allopurinol drug sensing by carbon and boron nitride nanostructures: DFT, QTAIM, RDG, NBO and PCM insights
por: Miah, Md. Helal, et al.
Publicado: (2021)

(Ro)vibrational Spectroscopic Constants, Lifetime and QTAIM Evaluation of Fullerene Dimers Stability
por: Lemos Silva, Rodrigo A., et al.
Publicado: (2023)

Sulfation of Diethylaminoethyl-Cellulose: QTAIM Topological Analysis and Experimental and DFT Studies of the Properties
por: Kazachenko, Aleksandr, et al.
Publicado: (2021)

Substituent effects in hydrogen bonding: DFT and QTAIM studies on acids and carboxylates complexes with formamide
por: Ośmiałowski, Borys
Publicado: (2014)

Mannich bases of hydroxycoumarins: synthesis, DFT/QTAIM computational study and assessment of biological activity
por: Durand-Niconoff, J. Sergio, et al.
Publicado: (2021)

Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide
por: Rangel-Galván, Maricruz, et al.
Publicado: (2022)

Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies
por: Pajoudoro, Djafarou Ngouh, et al.
Publicado: (2020)

Alkali metal decorated C(60) fullerenes as promising materials for delivery of the 5-fluorouracil anticancer drug: a DFT approach
por: Esrafili, Mehdi D., et al.
Publicado: (2022)

Theoretical Study of 2-(Trifluoromethyl)phenothiazine Derivatives with Two Hydroxyl Groups in the Side Chain-DFT and QTAIM Computations
por: Poła, Andrzej, et al.
Publicado: (2021)

Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer
por: Abdelaziz, Balkis, et al.
Publicado: (2023)

Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM
por: Edet, Henry O., et al.
Publicado: (2022)

DFT investigation of temozolomide drug delivery by pure and boron doped C(24) fullerene-like nanocages
por: Tamafo Fouegue, Aymard Didier, et al.
Publicado: (2023)

Ordered phases of ethylene adsorbed on charged fullerenes and their aggregates()
por: Zöttl, Samuel, et al.
Publicado: (2014)

Structural and Antioxidant Properties of Compounds Obtained from Fe(2+) Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO Studies
por: Tamafo Fouegue, Aymard Didier, et al.
Publicado: (2016)

Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approach
por: Shukla, Akhilesh Kumar, et al.
Publicado: (2020)

Reversible CO(2) storage and efficient separation using Ca decorated porphyrin-like porous C(24)N(24) fullerene: a DFT study
por: Esrafili, Mehdi D., et al.
Publicado: (2021)

Selective detection of cyanogen halides by BN nanocluster: a DFT study
por: Vessally, E., et al.
Publicado: (2017)

Metal Nanoclusters Synthesized in Alkaline Ethylene Glycol: Mechanism and Application
por: Wang, Yuan, et al.
Publicado: (2023)

The Cis-Effect Explained Using Next-Generation QTAIM
por: Peng, Yuting, et al.
Publicado: (2022)

Synthesis of an Azide- and Tetrazine-Functionalized [60]Fullerene and Its Controlled Decoration with Biomolecules
por: Gulumkar, Vijay, et al.
Publicado: (2021)

Understanding structural and molecular properties of complexes of nucleobases and Au13 golden nanocluster by DFT calculations and DFT-MD simulation
por: Hashemkhani Shahnazari, Ghazaleh, et al.
Publicado: (2021)

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability
por: Nishide, Taro, et al.
Publicado: (2018)

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability
por: Nishide, Taro, et al.
Publicado: (2018)

Luminescent Gold Nanocluster-Decorated Polymeric Hybrid Particles with Assembly-Induced Emission
por: Hembury, Mathew, et al.
Publicado: (2018)

A DFT study to investigate the physical, electrical, optical properties and thermodynamic functions of boron nanoclusters (M(x)B(2n)(0); x=1,2, n=3,4,5)
por: Milon, et al.
Publicado: (2023)

QTAIM analysis dataset for non-covalent interactions in furan clusters
por: Malloum, Alhadji, et al.
Publicado: (2021)

Influence of Pt Alloying on the Fluorescence of Fully Inorganic, Colloidal Gold Nanoclusters
por: Ziefuss, Anna R., et al.
Publicado: (2022)

New Ti-decorated B(40) fullerene as a promising hydrogen storage material
por: Dong, Huilong, et al.
Publicado: (2015)

Designing Novel Zn-Decorated Inorganic B(12)P(12) Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO(2) Sensing Materials
por: Hussain, Shahid, et al.
Publicado: (2020)

Correction to “Luminescent Gold Nanocluster-Decorated Polymeric Hybrid Particles with Assembly-Induced Emission”
por: Hembury, Mathew, et al.
Publicado: (2018)

Two-Photon Time-Gated In Vivo Imaging of Dihydrolipoic-Acid-Decorated Gold Nanoclusters
por: Tian, Ye, et al.
Publicado: (2021)

Structure-directing role of CH⋯X (X = C, N, S, Cl) interactions in three ionic cobalt complexes: X-ray investigation and DFT study using QTAIM Vr predictor to eliminate the effect of pure Coulombic forces
por: Bera, Susovan, et al.
Publicado: (2023)

A comparative study of the hydrogen-bonding patterns and prototropism in solid 2-thiocytosine (potential antileukemic agent) and cytosine, as studied by (1)H-(14)N NQDR and QTAIM/ DFT
por: Latosińska, Jolanta N., et al.
Publicado: (2011)

Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs
por: Katin, Konstantin P., et al.
Publicado: (2022)

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant
por: Akpe, Michael A., et al.
Publicado: (2023)

DFT investigation on the application of pure and doped X(12)N(12) (X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide
por: Ndjopme Wandji, Brice Laure, et al.
Publicado: (2022)

Organic–Inorganic Nanostructure Architecture via Directly Capping Fullerenes onto Quantum Dots
por: Lee, Jae Kwan, et al.
Publicado: (2010)

Flower-like Palladium Nanoclusters Decorated Graphene Electrodes for Ultrasensitive and Flexible Hydrogen Gas Sensing
por: Shin, Dong Hoon, et al.
Publicado: (2015)

In Vivo Distribution of Poly(ethylene glycol) Functionalized Iron Oxide Nanoclusters: An Ultrastructural Study
por: Suciu, Maria, et al.
Publicado: (2021)

A Theoretical Framework of Zinc-Decorated Inorganic Mg(12)O(12) Nanoclusters for Efficient COCl(2) Adsorption: A Step Forward toward the Development of COCl(2) Sensing Materials
por: Hussain, Shahid, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_irrhfva4f0niafkfqu08np70jq