4.5 Article

Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Materials Science, Multidisciplinary

Hydrogen sulfide gas sensor using osmium doped graphene nanoribbon: An insights from DFT study

R. Deji et al.

Summary: The study reveals that osmium-doped AGNRs, especially in the both-edge doped configuration, exhibit significantly higher adsorption energies for H2S gas compared to undoped AGNRs. This novel material shows promise for applications in H2S gas adsorption and sensing.

MATERIALS LETTERS (2022)

Article Engineering, Electrical & Electronic

The sensing mechanism of HCHO gas sensor based on transition metal doped graphene: Insights from DFT study

Yuanchao Li et al.

Summary: In this study, the adsorption behavior and sensing performance of HCHO molecule on doped graphene were investigated using density functional theory. The results show a clear linear relationship between the electronegativity of the doped atoms and the gas-sensing performance. Different electronegativity atoms embedded in graphene can adjust the specific sensitivities and provide meaningful information for the design of highly sensitive graphene-based gas sensors.

SENSORS AND ACTUATORS A-PHYSICAL (2022)

Article Chemistry, Physical

Polyaniline-based gas sensors: DFT study on the effect of side groups

Gabriel P. Oliveira et al.

Summary: A theoretical study was conducted on the opto-electronic responses of PANI derivatives with specific side groups, indicating that the presence of side groups can modulate the compounds' reactivity and electronic properties to enhance their capability of detecting chemical species.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)

Article Chemistry, Multidisciplinary

Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study

Shamsa Bibi et al.

Summary: This research investigates the use of metal-doped boron nitride nanostructures as drug-delivery carriers for the anticancer drug gemcitabine. The study found that metal doping significantly enhances the drug-delivery properties of the nanostructures, with Ni-BN nanostructure being the most effective in transporting gemcitabine. The interaction between gemcitabine and BN nanostructures was confirmed through various analyses, providing insights into the interaction mechanism. These findings highlight the potential of metal-doped BN nanostructures as favorable drug-delivery vehicles for gemcitabine.

RSC ADVANCES (2022)

Article Materials Science, Multidisciplinary

A DFT study of adsorption properties of SO2, SOF2, and SO2F2 on ZnO/CuO doped graphene

Pan Xu et al.

Summary: In this study, the adsorption properties of SO2, SOF2, and SO2F2 gases on ZnO/CuO doped graphene were investigated using DFT. The results showed that the electrical conductivity of doped graphene was significantly improved, and both ZnO-graphene and CuO-graphene exhibited strong adsorption capacity for the three gases.

DIAMOND AND RELATED MATERIALS (2022)

Article Chemistry, Multidisciplinary

Synthesis, characterization, DFT studies, and molecular modeling of 2-(-(2-hydroxy-5-methoxyphenyl)-methylidene)-amino) nicotinic acid against some selected bacterial receptors

Izuagbe G. Osigbemhe et al.

Summary: In this study, a compound was synthesized and found to have potential antimicrobial activity through experimental and computational analysis, with results consistent with molecular docking analysis.

JOURNAL OF THE IRANIAN CHEMICAL SOCIETY (2022)

Article Nanoscience & Nanotechnology

Intercalation of metal-aluminum layered double hydroxides with anionic surfactants: Experimental and density functional theory studies

Emem David et al.

Summary: Metal-aluminum layered double hydroxides (LDHs) intercalated with surfactants were synthesized and characterized. Computational calculations showed significant interactions between the surfactants and the LDHs, indicating their potential for heavy metal removal.

AIP ADVANCES (2022)

Article Chemistry, Multidisciplinary

Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane

Tomsmith O. Unimuke et al.

Summary: The application of plain cycloalkanes and heterocyclic derivatives in the synthesis of valuable natural products and pharmacologically active intermediates has increased significantly in recent times, with a focus on lower cycloalkane members. The structural and molecular properties of higher seven-membered and nonaromatic heterocyclic derivatives are less understood, despite their stable nature and extensive application, indicating a need for further research in this area. Various quantum chemical calculations were employed to investigate the structural reactivity, stability, and behavior of substituents on cycloheptane and its derivatives, revealing insights into their molecular properties and interactions.

ACS OMEGA (2022)

Article Nanoscience & Nanotechnology

Al2O3/ZnO Heterostructure-Based Sensors for Volatile Organic Compounds in Safety Applications

Oleg Lupan et al.

Summary: This research demonstrates the sensitivity of columnar Al2O3/ZnO heterolayer-based sensors to common VOCs and achieves selectivity tuning by changing the thickness of the exposed Al2O3 layer. The findings are highly important for the development of 2-propanol sensors and understanding the effect of heterojunction and top nanolayer thickness on gas response.

ACS APPLIED MATERIALS & INTERFACES (2022)

Article Chemistry, Physical

NO adsorption on the Os, Ir, and Pt embedded tri-s-triazine based graphitic carbon nitride: A DFT study

Deepak Kumar Gorai et al.

Summary: In this study, the researchers investigated the adsorption performance of NO gas in g-C3N4, both in its pristine form and with Os, Ir, and Pt atoms embedded. The findings indicate that NO is chemisorbed onto the embedded g-C3N4, while it is physisorbed onto the pristine g-C3N4. The study also reveals that embedding Os, Ir, and Pt atoms and NO adsorption lead to a significant decrease in the bandgap energy and the repositioning of HOMO and LUMO. The researchers suggest that Ir embedded g-C3N4 could be a promising candidate for sensing and removing NO gas from the atmosphere.

APPLIED SURFACE SCIENCE (2022)

Article Biochemistry & Molecular Biology

Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation

Jamelah S. Al-Otaibi et al.

Summary: The performance of nanotubes (NT) as a sensor and nanocarrier for mercaptopurine (MCP) was investigated theoretically. The results showed the interaction and adsorption of MCP on the NTs. The NTs acted as a sensor by enhancing the Raman wavenumbers of MCP. Docking and molecular dynamics simulations demonstrated that BN and CC-NTs showed good drug carrier activity for MCP.

JOURNAL OF MOLECULAR MODELING (2022)

Article Chemistry, Physical

2D boron nitride material as a sensor for H2SiCl2

Mohsen Doust Mohammadi et al.

Summary: The utilization of boron nitride nanosheets (BNNS) and its doped derivatives as sensors for dichlorosilane (C3H7NO3) gas has been computationally studied in this research. The gallium doped nanosheet (BNGaNS) showed higher adsorption properties and sensitivity towards the gas compared to other derivatives.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)

Article Chemistry, Physical

The gas-sensing mechanism of Pt3 cluster doped SnS2 monolayer for SF6 decomposition: A DFT study

Jianxing Chen et al.

Summary: In this study, Pt3-cluster-doped SnS2 was proposed as an adsorption and sensing material for typical SF6 decomposed gases. The possible application of Pt3-SnS2 as a gas sensor or adsorbent was discussed through the analysis of density of states, adsorption energy, charge transfer, and frontier molecular orbital.

APPLIED SURFACE SCIENCE (2022)

Article Chemistry, Physical

Isolation, characterization, molecular electronic structure investigation, and in-silico modeling of the anti-inflammatory potency of trihydroxystilbene

Hitler Louis et al.

Summary: This study reports the extraction, isolation, and theoretical investigation of trihydroxystilbene (THS) or resveratrol. High-level computational methods were used to study the compound, and its structure was characterized using experimental techniques. The results show that THS has excellent anti-inflammatory potency and is suitable for optical applications.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Chemistry, Physical

Spectroscopic (UV-vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2-amino-6-ethoxybenzothiazole

Wilfred Emori et al.

Summary: This study extensively investigated the application of 2-amino-6-ethoxybenzothiazole (AEB) in medicinal chemistry and explored the solvent effect on its vibrational frequencies and intensities. Through molecular modeling, AEB was found to be a potential therapeutic agent for ischemic stroke treatment.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Materials Science, Multidisciplinary

Effect of disorder on density of states and conductivity in higher-order Van Hove singularities in two-dimensional bands

Anirudh Chandrasekaran et al.

Summary: This study investigates the effect of disorder on systems with energy bands in two dimensions that have higher order Van Hove singularities (HOVHS). The authors utilize standard diagrammatic techniques for impurity averaging and analyze the signatures of these singularities in disordered systems. They find that while the divergence of the density of states (DOS) is smeared, the shape of the DOS is retained slightly away from the singularity, which may help understand experiments on materials that can host HOVHS. The impurity-induced smearing is calculated and the effects on electrical conductivity are studied.

PHYSICAL REVIEW B (2022)

Article Chemistry, Multidisciplinary

Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM

Mohsen Doust Mohammadi et al.

Summary: The study evaluated the feasibility of detecting a specific gas molecule on the outer surface of boron nitride nanotubes and doped structures. Results showed strong chemical adsorption type of intermolecular interactions, with a comparison of adsorption energy between different doped nanotubes. It was also found that interaction between gas molecules and nanostructures can alter electronic properties, which can be utilized for designing suitable nanosensors.

CANADIAN JOURNAL OF CHEMISTRY (2021)

Article Biochemistry & Molecular Biology

Anticorrosion and dispersive adsorption studies of natural andrographolide on carbon steel in acid-chloride environments

Wilfred Emori et al.

Summary: Andrographolide, an effective corrosion inhibitor, exhibits significant inhibition efficiency on carbon steel, with its inhibitory effect influenced by concentration and temperature, achieving optimal performance in experiments. The adsorption and chemical properties of andrographolide on the carbon steel surface are confirmed through surface analytical techniques and computational studies.

BIOELECTROCHEMISTRY (2021)

Article Chemistry, Physical

The adsorption of bromochlorodifluoromethane on pristine, Al, Ga, P, and As-doped boron nitride nanotubes: A study involving PBC-DFT, NBO analysis, and QTAIM

Mohsen Doust Mohammadi et al.

Summary: Nanostructures like nanotubes and nanosheets are widely used in the medical industry, with Al-doped boron nitride nanotubes exhibiting the highest adsorption energy for the CBrClF2 molecule among the doped nanotubes.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

Article Multidisciplinary Sciences

DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19

Olfa Noureddine et al.

Summary: This study utilized DFT and molecular docking calculations to investigate the potential antiviral properties of chloroquine and chloroquine phosphate molecules against COVID-19. Through detailed analysis of molecular geometries, electronic properties, and molecular charge transfer, the research provided valuable insights into the reactivity of these compounds. Additionally, docking calculations were conducted to evaluate the pharmaceutical activities of chloroquine derivatives against coronavirus diseases, based on their antiviral activities.

JOURNAL OF KING SAUD UNIVERSITY SCIENCE (2021)

Article Chemistry, Multidisciplinary

Al-Doped MoSe2 Monolayer as a Promising Biosensor for Exhaled Breath Analysis: A DFT Study

Tun Liu et al.

Summary: In this paper, Al-doped MoSe2 is proposed as a promising biosensor for detecting three typically exhaled volatile organic compounds of lung cancer. The results demonstrate admirable sensing performances and thermostability of the Al-MoSe2 monolayer, which shows great potential for recycle detection of VOCs. This research may offer guidance to experimentalists in practical applications and broaden the exploration of transition-metal dichalcogenides in various fields.

ACS OMEGA (2021)

Article Physics, Condensed Matter

Vinyl chloride adsorption onto the surface of pristine, Al-, and Ga-doped boron nitride nanotube: A DFT study

Mohsen Doust Mohammadi et al.

Summary: The study utilized density functional techniques to analyze the interaction between VCM gas molecules and different nanotubes, finding that adding dopant atoms drastically changed the HOMO-LUMO energy gap, enhancing sensitivity and reactivity. BNGaNT proved to be the most suitable material for designing a nanosensor capable of detecting VCM gas molecules.

SOLID STATE COMMUNICATIONS (2021)

Article Chemistry, Physical

Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study

Mohsen Doust Mohammadi et al.

Summary: This study investigates the feasibility of detecting diazomethane in the gas phase by adsorbing it onto the exterior surface of inorganic-based nanocages, finding that nanocages comprised of large atoms can effectively attract and bind CH2N2. Additionally, adsorption induces significant changes to HOMO and LUMO energies.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

Article Chemistry, Physical

Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based ionic liquids

John A. Agwupuye et al.

Summary: This study focuses on the stability, reactivity, and electronic interactions of methyl-substituted imidazolium-based ionic liquids. Through a high-level quantum study, it was found that these ILs are stabilized through hydrogen bonds formed between the cation-anion pairs. [MMMIM][HSO4] was identified as the most stable IL among the ones considered, with a higher energy gap between HOMO and LUMO. The addition of anions to cation led to a reduction in absorption maxima and a shift in absorption wavelength of the ILs.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Physical

A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox

Sadegh Kaviani et al.

Summary: This study investigated the effect of selenium decoration on the interaction of ciclopirox drug molecule with B12N12 using density functional theory (DFT) calculations. The results showed that selenium decoration significantly improves the reactivity of B12N12 towards ciclopirox, suggesting its potential as a novel anticancer agent.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

Review Chemistry, Multidisciplinary

Ophthalmic Sensors and Drug Delivery

Antonysamy Dennyson Savariraj et al.

Summary: Advancements in multifunctional materials have enabled contact lenses to serve as wearable devices for monitoring physiological parameters and delivering drugs. Contact lens sensors can non-invasively measure various parameters and enable self-examination at home. Additionally, drug-laden contact lenses have emerged as platforms for extended drug delivery in the eye.

ACS SENSORS (2021)

Article Chemistry, Multidisciplinary

A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials

Shahid Hussain et al.

Summary: The study investigates the adsorption behavior of late transition metal-decorated Mg12O12 nanoclusters for COCl2, showing that zinc decoration significantly enhances the adsorption capability of COCl2 gas. The designed systems are efficient candidates for COCl2 adsorption, with great natural stability and least reactivity revealed by global reactivity indices.

ACS OMEGA (2021)

Article Chemistry, Physical

DFT studies on the interactions of pristine, Al and Ga-doped boron nitride nanosheets with CH3X (X=F, Cl and Br)

Ebrahim Nemati-Kande et al.

JOURNAL OF MOLECULAR STRUCTURE (2020)

Article Chemistry, Physical

Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations

Sima Sedighi et al.

SURFACE AND INTERFACE ANALYSIS (2020)

Article Biochemistry & Molecular Biology

The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study

Mohsen Doust Mohammadi et al.

JOURNAL OF MOLECULAR MODELING (2020)

Article Physics, Atomic, Molecular & Chemical

Computational Study on Interactions between CO2 and (TiO2)n Clusters Specific Sites

Hitler Louis et al.

CHINESE JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Inorganic & Nuclear

Electronic and Work Function-Based Sensors for Acetylsalicylic Acid Based on the AlN and BN Nanoclusters: DFT Studies

Robabeh Moghadami et al.

JOURNAL OF CLUSTER SCIENCE (2019)

Article Materials Science, Multidisciplinary

Is it possible to use X 12 Y 12 (X = Al, B, and Y = N, P) nanocages for drug-delivery systems? A DFT study on the adsorption property of 4-aminopyridine drug

R. Padash et al.

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2018)

Article Materials Science, Multidisciplinary

Phosphides or nitrides for better NLO properties? A detailed comparative study of alkali metal doped nano-cages

Maria et al.

MATERIALS RESEARCH BULLETIN (2017)

Article Nanoscience & Nanotechnology

Theoretical study on the phenylpropanolamine drug interaction with the pristine, Si and Al doped [60] fullerenes

Morteza Moradi et al.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2017)

Review Chemistry, Multidisciplinary

Emerging Frontiers in Drug Delivery

Mark W. Tibbitt et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Nanoscience & Nanotechnology

Sensing properties of BN nanotube toward carcinogenic 4-chloroaniline: A computational study

Majid Eslami et al.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2016)

Article Chemistry, Physical

Ab initio Calculation of the Electronic Structure of the Strontium Hydride Ion (SrH+)

Hela Habli et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)

Article Chemistry, Physical

High-capacity hydrogen storage in Li-decorated (AlN)n (n=12, 24, 36) nanocages

Guangzhao Wang et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2014)

Review Pharmacology & Pharmacy

Carboplatin: molecular mechanisms of action associated with chemoresistance

Graziele Fonseca de Sousa et al.

BRAZILIAN JOURNAL OF PHARMACEUTICAL SCIENCES (2014)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Physical

Dielectric Interpretation of Specificity of Ion Pairing in Water

Mikael Lund et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

Article Chemistry, Multidisciplinary

Potential of AlN Nanostructures as Hydrogen Storage Materials

Qian Wang et al.

ACS NANO (2009)

Article Chemistry, Multidisciplinary

cclib: A library for package-independent computational chemistry algorithms

Noel M. O'Boyle et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Physical

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Review Oncology

Mechanisms of resistance to cisplatin and carboplatin

David J. Stewart

CRITICAL REVIEWS IN ONCOLOGY HEMATOLOGY (2007)

Article Materials Science, Multidisciplinary

Ab initio absorption spectra of Aln (n=2-13) clusters -: art. no. 035428

MD Deshpande et al.

PHYSICAL REVIEW B (2003)