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Article
Chemistry, Physical
Jawher Makhlouf et al.
Summary: A 3D supramolecular structure of 2-Amino-6-methyl piridinium hexaisothiocyanatochromate (III) complex was successfully synthesized and characterized. The synthesized material's structure was confirmed using various techniques, and its intermolecular interactions and quantum chemical descriptors were analyzed. The complex showed potential applications in the synthesis of chrome sulfide and chrome oxide, as well as in the field of cardiovascular disease drug development based on molecular docking and biological studies.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Nanoscience & Nanotechnology
Navid Keshmiri et al.
Summary: Covalent organic frameworks (COFs) are a type of organic structure with high crystallinity, porosity, and tunability, and they exhibit high stability in harsh chemical environments. In this study, a porous COF structure was synthesized and used as a nanocontainer for corrosion inhibitors to create a coating with excellent anti-corrosion properties. The COF-based nanoparticles showed high inhibition efficiency and smart release of the inhibitor, and the COF/EP coating had improved barrier and mechanical properties compared to neat epoxy.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Review
Chemistry, Multidisciplinary
Arun V. Baskar et al.
Summary: Functionalized fullerene nanostructures with excellent optoelectronic properties and fast charge transfer capabilities are suitable for various applications such as polymer solar cells and drug delivery. Fine control over their surface and bulk properties can be achieved through different synthesis methods and chemical modifications.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Review
Pharmacology & Pharmacy
Sarjana Raikwar et al.
Summary: Breast carcinoma is a leading cause of cancer-related death in women due to poor response to traditional therapies. Combining chemotherapy and immunotherapy has been introduced to overcome challenges such as cytotoxicity and drug resistance. Nanotechnology-based drug delivery systems show promise in targeted and controlled drug release for more effective treatment.
EXPERT OPINION ON DRUG DELIVERY
(2022)
Article
Materials Science, Multidisciplinary
David O. Idisi et al.
Summary: The study reveals that the electrical conductivity of rGO:Au-NPs composite varies with the concentration of Au-NP, with increased conductivity attributed to electron transition and decreased conductivity attributed to changes in grain size boundary. DFT studies demonstrate charge redistribution and electron transfer between C, O, and Au atoms in the electronic structure of the GO:Au composite matrix.
JOURNAL OF MATERIALS RESEARCH
(2022)
Article
Biochemical Research Methods
Hamid Reza Ghenaatian et al.
Summary: In this study, density functional theory calculations were used to investigate the stability, reactivity, and interactions of Palladium Pd-n nanoparticles with ChCl:U and ChCl:EG based deep eutectic solvents. The DES Pd-n complexes were found to be stabilized by two types of binding, with charge transfer playing an important role in their stability.Overall, these DESs are potentially promising green solvents for nanoparticle synthesis and activity.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Chemistry, Physical
Dmitry Olegovich Bokov et al.
Summary: In this study, we investigated the effect of Ir decoration on the sensing performance of GaNNT in detecting MA using density functional theory. The results showed that Ir decoration significantly enhanced the adsorption capacity of GaNNT for MA and greatly improved the sensing response, while also having a short recovery time. The presence of water solvent reduced the adsorption energy of MA.
MOLECULAR SIMULATION
(2022)
Article
Chemistry, Physical
Raquel Yanes-Rodriguez et al.
Summary: The study compared the performance and accuracy of different wavefunction and density functional methods in He@(H2O)(N) cage systems. The PW86PBE and PBE0-D4 approaches were found to be suitable for describing noncovalent interactions in He clathrate hydrates. Thermodynamic analysis on He@sII cages showed that encapsulation of He atoms is exothermic and spontaneous under experimental conditions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Polymer Science
Dongwei Wu et al.
Summary: By functionalizing organic nanotubes (ONTs) and hybridizing them with poly(ethylene glycol) (PEG) to construct nanocomposite hydrogels, researchers were able to enhance the mechanical strength and control the release properties of the hydrogels. The resulting mechanically enhanced nanocomposite hydrogels offer a novel approach for drug delivery, with the potential for various biomedical applications.
Review
Biotechnology & Applied Microbiology
Mahmood Rasool et al.
Summary: Nanomedicines have been applied as alternative treatments for anticancer agents, utilizing their small size to achieve specific site targeting and reduce toxic side effects. They also offer cost savings by requiring minute amounts of drugs. Nanotechnology has been effectively utilized in the preparation of these drugs, and large nanomaterials have been used to develop novel cancer cures.
Article
Nanoscience & Nanotechnology
Mahesh M. Shanbhag et al.
Summary: The study synthesized and characterized hafnium-doped tungsten oxide nanorods, demonstrating their superior performance in electrochemical sensors and significant improvements in detecting drugs such as PAR and SBM.
ACS APPLIED NANO MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Kihyeun Kim et al.
Summary: This study reports a method for the direct immobilization of antibodies on plasmonic gold surfaces via physisorption, which shows excellent capture of cancer-derived EVs with ultralow non-specific binding. Compared to commonly used methods involving linker attachment and chemical reactions, this method demonstrates higher specific capture rate and significantly lower non-specific binding. The method provides a simple, fast, and reproducible means for functionalizing plasmonic gold surfaces with antibodies for robust EV biosensing.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Biophysics
Tahir Rasheed et al.
Summary: This paper systematically summarizes recent breakthroughs in MOFs and their derivatives in enhanced electrochemical sensing applications. The overview part provides insights into the future prospects and directions of MOFs and their derivatives, aiming to overcome present limitations.
BIOSENSORS & BIOELECTRONICS
(2022)
Article
Environmental Sciences
Ahmad Shakeel et al.
Summary: Rapid industrial development, vehicles, domestic activities, and mishandling of garbage are the main sources of pollutants that are destroying the atmosphere. Continuous monitoring of these pollutants is necessary for the safety of the environment and human beings. Hybrid materials containing organic and inorganic components show potential for gas sensing applications. Polymeric nanohybrids, composed of various polymeric materials and metal/metal oxide nanoparticles, exhibit better performance due to their larger surface area and synergistic effect.
Article
Energy & Fuels
Yang Yu et al.
Summary: In this study, the stable forms of arsenic were determined using density functional theory (DFT) and thermodynamic system equilibrium calculation. The capture mechanism of arsenic species by CaO and Fe2O3 was investigated using DFT. The findings provide important insights into the control and prevention of arsenic pollution.
Article
Engineering, Environmental
Manman Wei et al.
Summary: In this study, activated carbon (ENAC) was prepared by NaOH activation using macroalgae as raw material, resulting in a material with a large surface area and total pore volume. The adsorption of tetracycline (TC) by ENAC followed the Langmuir model and pseudo-second-order kinetics, indicating its potential application in antibiotic removal from aqueous solutions.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Physical
Faiza Fayyaz et al.
Summary: This study investigates the potential of a two-dimensional porous covalent triazine framework (CTF-0) as a drug delivery system. The results show that CTF-0 exhibits moderate interaction energies with the anticancer drug FU, leading to improved solubility and stability.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Mehdi Shakourian-Fard et al.
Summary: In this study, the interaction between deep eutectic solvents (DESs) and defective boron nitride was investigated using computational experiments. The results demonstrate that DESs have higher affinity to defective boron nitride and the interaction is primarily non-covalent. The solvents have minimal effect on the properties of pristine boron nitride but significantly alter the adsorption spectrum of defective boron nitride nanoflakes.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Review
Chemistry, Medicinal
Shikha Dhiman et al.
Summary: Fullerenes, an allotropic form of carbon with a cage-like structure, have unique chemical and physical properties that make them attractive for biomedical applications. Their closed cage structure can be utilized for drug delivery purposes and controlled release formulations. Development of targeted anticancer drugs and drug delivery systems using fullerenes is a challenging field that is actively researched.
MINI-REVIEWS IN MEDICINAL CHEMISTRY
(2022)
Article
Pharmacology & Pharmacy
Xun Zhu et al.
Summary: Cancer is a significant challenge in modern society, and fluorouracil, as a first-line drug for treating cancer, has various side effects. To mitigate these effects and enhance bioavailability, we have developed functionalized carbon nanotubes as a drug delivery system. Through density functional theory, we have found that the functionalized carbon nanotubes can form stable complexes with the drug and activate it, making them a hopeful drug delivery system for cancer treatment.
JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY
(2022)
Article
Chemistry, Physical
Hitler Louis et al.
Summary: This theoretical study investigates the adsorption, reactivity, topological analysis, and sensing behavior of metal-doped aluminum nitride nanoclusters, and finds that the metal-doped clusters show good sensing capability for carboplatin.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Physics, Condensed Matter
Zhong-yue Gao et al.
Summary: In this study, the physical properties of Mn3XN were investigated using first-principles calculations. The results showed that Mn3XN compounds are stable and exhibit magnetic properties, with variations in their elastic and thermodynamic properties. Moreover, the Debye temperatures were found to change with pressure and temperature.
SOLID STATE COMMUNICATIONS
(2022)
Review
Chemistry, Analytical
Xiaoying Huang et al.
Summary: Harmful and toxic gas sensing techniques are crucial for the ecological environment. Metal-organic frameworks (MOFs) with abundant physical and chemical properties have become powerful sensing materials. However, a comprehensive summary of MOF-based sensors specifically focusing on extremely toxic and harmful gases/vapors is lacking. This review provides a different perspective by summarizing the major advances and applications of MOF-based sensors towards such analytes in the gas or vapor phase, and highlights the sensing mechanisms. It also discusses the critical challenges and prospects in this field from a macro point of view.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Tanvir Ahmed et al.
Summary: This work investigates the sensitivity and reactivity of graphene like 2D nanosheets towards CPX, 5-FU, and NU anticancer drugs through DFT calculations. The results suggest that GaNNS is more attractive towards CPX and 5-FU drugs, while InNNS shows more absorptivity towards NU drug. These findings highlight the potential use of GaNNS as a nanocarrier for CPX and 5-FU, and InNNS for NU anticancer drug.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Innocent Benjamin et al.
Summary: Despite the availability of vaccines, hepatitis B and C virus infections still affect a large number of people. The current antihepatitic drugs have limitations and cannot completely eliminate the virus from infected cells. Therefore, it is essential to research new molecules for inhibiting hepatitis.
IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY TRANSACTION A-SCIENCE
(2022)
Article
Chemistry, Physical
Mohammad Hossein Rahmani et al.
Summary: In this study, a promising multifunctional filler based on meso/microporous graphene-based iron oxide (GO) was proposed for epoxy coating. The successful synthesis of the nanocomposites and the morphology were confirmed by spectroscopic tests and microscopic observations. The affinity of phytic acid for graphene surfaces was investigated, and the nanocomposites exhibited excellent anti-corrosion properties, promoting self-healing and barrier properties of the coating. Furthermore, the nanoparticles had a significant effect on the adhesion order of the composite.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
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)
Review
Green & Sustainable Science & Technology
Michael S. A. Kamel et al.
Summary: Organic photovoltaics (OPVs) have emerged as a promising alternative to inorganic photovoltaics, but further improvements in efficiency are needed. This review provides a comprehensive overview of the progress in OPV performance over the past decade through the application of various inorganic nanoparticles (INPs), and analyzes the factors affecting the efficiency of OPVs.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS
(2022)
Article
Chemistry, Physical
Chioma G. Apebende et al.
Summary: This theoretical study evaluated the efficiency of fullerene C-60 and its metal functionalized nano clusters as a sensor for hydroxyurea. The results showed that the C59Hg surface, with its higher reactivity, sensitivity, and conductivity, was the most suitable adsorbent. This has significant implications for modeling future adsorbent materials for hydroxyurea.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Mohammed A. Alkhalifah et al.
Summary: In this study, we report the use of covalent triazine framework C6N6 as a drug delivery carrier for fluorouracil (FU) and nitrosourea (NU) anti-cancer drugs. The results show that the FU and NU drugs are physically adsorbed on C6N6 and stabilized through van der Waals interactions. There is an appreciable charge transfer from the drugs to the carrier, with a higher charge transfer observed for the FU@C6N6 complex compared to the NU@C6N6 complex. The adsorption of FU on C6N6 causes a more pronounced decrease in the HOMO-LUMO gap compared to that of NU. The study also reveals that the adsorption energy of the FU@C6N6 complex decreases the most in an acidic medium, indicating that FU can easily be released from the carrier to target cancerous cells with a low pH. These findings suggest that C6N6 has the potential to be used as a nanocarrier for FU in cancer treatment and motivate further exploration of new surfaces for drug delivery applications.
Article
Chemistry, Multidisciplinary
Hitler Louis et al.
Summary: In this study, the adsorption performances of metal-doped fullerene surfaces on thiourea molecule were investigated using first-principles density functional theory computation. The results showed that the CH4N2S@C59Pt complex exhibited better sensing attributes than its counterparts. Comparative adsorption study and analysis of weak interactions were conducted to provide conclusive scientific evidence. DH density functionals showed better performance in estimating the adsorption energies.
Article
Chemistry, Physical
Fredrick C. Asogwa et al.
Summary: This study examines the potential use of the chemical compound PMMA as a chemotherapeutic medication for the treatment of castration-resistant prostate cancer (CRPC), using spectroscopic properties, density functional theory (DFT) calculations, and molecular docking. The results suggest that PMMA has excellent chemotherapeutic potential for CRPC treatment.
CHEMICAL PHYSICS IMPACT
(2022)
Article
Chemistry, Physical
Stephen A. Adalikwu et al.
Summary: In this paper, the effectiveness and abilities of Mg12O12 doped with B, N, P and S as adsorbents for HF gas were investigated. The results showed that Mg12O11S had the highest adsorption energy and the highest potential for HF molecule adsorption.
CHEMICAL PHYSICS IMPACT
(2022)
Article
Chemistry, Multidisciplinary
Hitler Louis et al.
Summary: This research focuses on the sensor properties of pure and X-decorated magnesium oxide nanocages for the detection of melamine. The study suggests that both magnesium oxide and magnesium phosphate oxide surfaces show relatively good sensing performances for trapping melamine molecules.
JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Ernest C. Agwamba et al.
Summary: This study aims to synthesize derivatives of diazenyl based organic compounds as an alternative treatment for tuberculosis. Experimental characterization and analysis of properties such as energy gap, hardness, NBO interactions, and polarizability revealed that certain compounds have strong anti-tuberculosis potential.
CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY
(2022)
Article
Engineering, Environmental
Goodness J. Ogunwale et al.
Summary: This study investigated the potential applications of pristine, Au-, Ir-decorated C60 fullerenes in HU and NU drugs detection using Density Functional Theory (DFT) approach. The results showed that Au-and Ir-decorated fullerenes have stronger interactions with the HU and NU drugs compared to pristine C60, with Ir-metal decoration improving the reactivity and electronic sensitivity of C60 towards the drugs.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Physical
Henry O. Edet et al.
Summary: Nanomaterials with unique surface properties play a significant role in energy storage, and the study suggests that C12P12 is ideal for storing and adsorbing hydrogen molecules with the highest molecular adsorption energy observed among the materials studied.
CHEMICAL PHYSICS IMPACT
(2022)
Article
Chemistry, Physical
Shuhao Deng et al.
Summary: This study presents a density functional theory investigation on alkali metal-doped borospherenes as high-performance materials for drug delivery, with K@C4B32 identified as a potential carrier for the anti-cancer drug nitrosourea. Ultraviolet-visible calculations suggest a red shift in the electronic spectra of the drug/nanocluster complexes, indicating potential application in drug delivery.
Article
Chemistry, Physical
Fateme Nattagh et al.
Summary: Density functional theory calculations show that B and N atoms can stably insert into C-60, enhancing the adsorption of AS molecules. The adsorption energy analysis indicates that C59B and C58BN have strong adsorption capabilities for AS molecules.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Wei Li et al.
Summary: The study found that there is good interaction between hydroxyurea drug and heterofullerenes MC69 (M = B, Si, Al), making them suitable for drug delivery. Heterofullerenes SiC69, BC69, and AlC69 are promising candidates for delivering hydroxyurea drug.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Review
Nanoscience & Nanotechnology
Ameya R. Kirtane et al.
Summary: Infectious diseases pose a significant burden on global health, particularly in the treatment of diseases like malaria, tuberculosis, and HIV. Nanotechnology shows promise in improving treatment outcomes by enhancing drug targeting and patient adherence.
NATURE NANOTECHNOLOGY
(2021)
Article
Chemistry, Physical
Iskender Muz et al.
Summary: In this study, the interaction of 1,3,4-oxadiazole with pristine and B-, Al-, Ga-doped C-60 fullerenes was investigated using density functional theory. The results demonstrate that doping B, Al, Ga atoms on C-60 enhances chemical reactivity and adsorption energy, while reducing electronic sensitivity. The bonding interactions with N or O atoms in the oxadiazole significantly affect charge carrier mobility and electron density.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Biomaterials
Navid Rabiee et al.
Summary: Diatoms are unicellular microalgae with unique micro- to nanoscale structures that can be utilized in nanomedicine and drug/gene delivery. Their applications in nanotechnology and biotechnology include bioimaging/biosensing, drug/gene delivery, photodynamic therapy, microfluidics, biophotonics, solar cells, and molecular filtrations. Genetically engineered diatom microalgae-derived nanoporous biosilica have enabled targeted anticancer drug delivery and show promise for various applications in the future.
ACS BIOMATERIALS SCIENCE & ENGINEERING
(2021)
Article
Chemistry, Multidisciplinary
Taejun Eom et al.
Summary: A combination of supramolecular and covalent chemistry is used to create fullerene-containing polymer nanoparticles with a core-shell structure, overcoming the issue of poor water solubility.
Article
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Elham Alipour et al.
JOURNAL OF MOLECULAR MODELING
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Article
Chemistry, Multidisciplinary
Afsoon Behmanesh et al.
MONATSHEFTE FUR CHEMIE
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Chemistry, Multidisciplinary
Farid Kaman et al.
MONATSHEFTE FUR CHEMIE
(2020)
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APPLIED SURFACE SCIENCE
(2020)
Review
Multidisciplinary Sciences
Garima Pandey et al.
BENI-SUEF UNIVERSITY JOURNAL OF BASIC AND APPLIED SCIENCES
(2020)
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JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
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Chemistry, Physical
Ashraf Sadat Ghasemi et al.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
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Oncology
Hiroshi Maeda et al.
CLINICAL AND TRANSLATIONAL MEDICINE
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Biochemistry & Molecular Biology
Sudipta Senapati et al.
SIGNAL TRANSDUCTION AND TARGETED THERAPY
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Review
Chemistry, Organic
Martha Mojica et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
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Chemistry, Multidisciplinary
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY
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Chemistry, Physical
Julia Contreras-Garcia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2011)
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Chemistry, Multidisciplinary
Erin R. Johnson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2010)
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Matthias Ernzerhof
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2009)
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Chemistry, Multidisciplinary
Noel M. O'Boyle et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2008)
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Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS
(2008)
Review
Chemistry, Multidisciplinary
P Geerlings et al.