Anticancer Activities of Re(I) Tricarbonyl and Its Imidazole-Based Ligands: Insight from a Theoretical Approach

Article Chemistry, Physical

Silicon Carbide Based Nanotubes as a Sensing Material for Gaseous H2SiCl2

Mohsen Doust Mohammadi et al.

Summary: This study investigated the sensing ability of carbon- and silicon-based nanotubes for dichlorosilane using quantum chemistry calculations. The results showed that the Ge-doped nanotube had the highest adsorption energy.

SILICON (2023)

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Article Biochemistry & Molecular Biology

Exploring the in vitro anticancer activities of Re(I) picolinic acid and its fluorinated complex derivatives on lung cancer cells: a structural study

Mabu L. Matlou et al.

Summary: Fifteen rhenium(I) tricarbonyl complexes were synthesized and characterized. One toxic complex was found and can be used as a positive control drug for toxicity.

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2023)

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Article Engineering, Environmental

Multifunctional stimuli-responsive niosomal nanoparticles for co-delivery and co-administration of gene and bioactive compound: In vitro and in vivo studies

Najmeh Alsadat Abtahi et al.

Summary: This study optimized niosomes for carrying and delivering anticancer agents and genes, showing that co-delivery of curcumin and miR-34a using the new cationic niosomal delivery system can be recognized as a prominent strategy for more effective cancer treatments. Cancer cells treated with co-delivery showed higher cytotoxicity, uptake, and anticancer activity, while showing less toxicity to normal human cells. In addition, the co-delivery of curcumin and miR-34a in the 4T1 xenografted Balb/C mouse tumor model resulted in a higher tumor inhibition rate compared to other groups.

CHEMICAL ENGINEERING JOURNAL (2022)

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Article Chemistry, Physical

End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach

Mahira Rafiq et al.

Summary: In this study, the optoelectronic properties of four small donor photoactive materials were systematically investigated using theoretical calculations. The designed molecules exhibited a large dipole moment and good solubility in the excited state, as well as low charge transfer ability values. The output results for the modelled molecules predicted a higher photovoltaic conversion efficiency than the reported molecules. Among them, the SM4 molecule emerged as an ideal photovoltaic material due to its excellent performance.

JOURNAL OF MOLECULAR LIQUIDS (2022)

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Article Chemistry, Physical

Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap

Teng Zhang et al.

Summary: In this article, the electronic structure modifications of triphenylamine (TPA) upon adsorption on Au(111) at a monolayer coverage are analyzed using various experimental and computational methods. The appearance of new unoccupied electronic states between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of free TPA indicates a considerable modification of its electronic structure. This finding has crucial implications for the design of molecular nanoelectronic devices based on similar donor systems.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

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Review Medicine, Research & Experimental

Platinum-based drugs for cancer therapy and anti-tumor strategies

Chunyu Zhang et al.

Summary: This article discusses the application and development of platinum-based drugs in cancer treatment, particularly the targeted modification of platinum nanoclusters. The new platinum drugs provide a promising prospect for improving anti-cancer treatments.

THERANOSTICS (2022)

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Article Chemistry, Multidisciplinary

A unified molecular-wide and electron density based concept of chemical bonding

Ignacy Cukrowski

Summary: Chemical bonding is associated with concentrating and delocalizing electron density to internuclear region to minimize system's energy; different methods can quantify each atom's electron density contribution and generate an orbital-based molecular-wide picture.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)

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Article Chemistry, Physical

Computational discovery of high charge mobility self-assembling π-conjugated peptides

Kirill Shmilovich et al.

Summary: Organic electronics offer a pathway for electronically active biocompatible soft materials that can interface with biological systems. Pi-conjugated peptides, a type of organic electronic material, can self-assemble into nanostructures with optoelectronic functionality. Through computational screening, specific pi-conjugated peptides with high charge mobility and design rules linking aromatic core character with charge mobility were identified.

MOLECULAR SYSTEMS DESIGN & ENGINEERING (2022)

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Article Chemistry, Physical

The Key Role of Competition between Orbital and Electrostatic Interactions in the Adsorption on Transition Metal Single-Atom Catalysts Anchored by N-doped Graphene

Nan-Nan Zhang et al.

Summary: By investigating the hydrogen adsorption on 3d transition metal SACs anchored on the N-4-coordination site of N-doped graphene, it was found that the adsorption energies exhibit a volcano curve, which is attributed to the competition between orbital interaction and electrostatic interaction.

CHEMCATCHEM (2022)

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Article Chemistry, Physical

Design of High-Performance Thermally Activated Delayed Fluorescence Emitters Containing s-Triazine and s-Heptazine with Molecular Orbital Visualization by STM

Don M. Mayder et al.

Summary: This study investigates the electronic structures of high-performance TADF materials with different orbital landscapes using scanning tunneling microscopy. The materials exhibit room-temperature phosphorescence or thermally activated delayed fluorescence, wide emission wavelength range, high photoluminescence quantum yields, exceptional photostability, and high two-photon absorption cross sections.

CHEMISTRY OF MATERIALS (2022)

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Article Chemistry, Multidisciplinary

Experimental and computational modeling of the biological activity of benzaldehyde sulphur trioxide as a potential drug for the treatment of Alzheimer disease

Ededet A. Eno et al.

Summary: Alzheimer's disease is a severe brain infection with ineffective conventional treatments. This research focuses on a novel compound with potential anti-Alzheimer's activity, which demonstrates stronger binding affinities compared to traditional drugs.

JOURNAL OF THE INDIAN CHEMICAL SOCIETY (2022)

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Article Urology & Nephrology

HF02-10 MEDICAL METALS: A BIOGRAPHY OF CISPLATIN

Arnav Srivastava et al.

JOURNAL OF UROLOGY (2022)

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Article Biochemistry & Molecular Biology

Computational Identification of Druggable Bioactive Compounds from Catharanthus roseus and Avicennia marina against Colorectal Cancer by Targeting Thymidylate Synthase

Md Rashedul Islam et al.

Summary: This study aimed to identify natural anticancer agents that can inhibit the activity of thymidylate synthase (TS) protein, a potential drug target for colorectal cancer (CRC). Through molecular docking, molecular dynamics simulation, and other approaches, several compounds with better binding affinity to TS protein were identified. The selected compounds showed good pharmacokinetics and low toxicity. The study concluded that phytoconstituents from Catharanthus roseus and Avicennia marina have promising anticancer activity against TS protein and could be further developed as anti-CRC drugs.

MOLECULES (2022)

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Review Oncology

Metallodrugs as Anticancer Chemotherapeutics and Diagnostic Agents: A Critical Patent Review (2010-2020)

Eirini Fotopoulou et al.

Summary: This article reviews the latest patents on the development of metal-based anticancer and diagnostic agents, focusing on the recent trends and designing strategies. While most patents still revolve around metal drugs with pharmacological properties but lacking specific tumor-targeting features, some promising developments in novel drug delivery strategies and targeted chemotherapy with metal drugs are envisioned.

RECENT PATENTS ON ANTI-CANCER DRUG DISCOVERY (2022)

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Article Chemistry, Medicinal

Enhancing the Antipsychotic Effect of Risperidone by Increasing Its Binding Affinity to Serotonin Receptor via Picric Acid: A Molecular Dynamics Simulation

Majid Alhomrani et al.

Summary: This study assessed the interactions between risperidone and traditional receptors and used the findings to improve the therapeutic properties of a pharmaceutical formulation. Molecular docking calculations and molecular dynamics simulations revealed that the complex of risperidone and serotonin had the highest binding energy and stability.

PHARMACEUTICALS (2022)

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Article Environmental Sciences

Magnetic visible-light activated photocatalyst ZnFe2O4/BiVO4/g-C3N4 for decomposition of antibiotic lomefloxacin: Photocatalytic mechanism, degradation pathway, and toxicity assessment

Hai Bang Truong et al.

Summary: Magnetic ZnFe2O4/BiVO4/g-C3N4 (ZBC) composites were prepared and shown to have excellent photocatalytic activity for the degradation of antibiotics. The composite, specifically ZBC-10 with a mass ratio of 1:8:10, achieved 96.1% removal of lomefloxacin (LFX) after 105 minutes of visible light irradiation. This performance is attributed to the effective construction of heterojunctions and the formation of a double Z-scheme charge transmission pathway. The composite enhanced the separation and migration of photoexcited charge carriers, leading to the production of various active radicals.

CHEMOSPHERE (2022)

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Review Chemistry, Multidisciplinary

Metal complex-based liposomes: Applications and prospects in cancer diagnostics and therapeutics

Zhaomeng Wang et al.

Summary: Metal complex-based liposomes have attracted increasing interest in cancer diagnostics and therapeutics. They offer the potential to enhance therapeutic efficacy and reduce side effects. This review provides an overview of the latest advances in metal complex-based liposomal delivery systems, including encapsulation techniques, applications, and advantages.

JOURNAL OF CONTROLLED RELEASE (2022)

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Article Chemistry, Medicinal

Diastereomeric Separation of Chiral fac-Tricarbonyl(iminopyridine) Rhenium(I) Complexes and Their Cytotoxicity Studies: Approach toward an Action Mechanism against Glioblastoma

Gloria A. Suarez-Ortiz et al.

Summary: A series of new chiral rhenium complexes were synthesized and fully characterized. The experiments revealed that the chirality of both the metal and ligand significantly influenced the cytotoxicity.

JOURNAL OF MEDICINAL CHEMISTRY (2022)

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Article Chemistry, Physical

Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations

Kun Wei et al.

Summary: This research work focuses on the potential application of carnosic acid as an antispasmodic agent drug evaluated by molecular docking with various spasmolytic receptors proteins. The results show that carnosic acid has better interaction with the nicotinic acetylcholine receptor and can be used as an antispasmodic agent.

JOURNAL OF MOLECULAR STRUCTURE (2022)

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Article Biochemistry & Molecular Biology

Synthesis of Carvacrol Derivatives as Potential New Anticancer Agent against Lung Cancer

Anu Bansal et al.

Summary: This study synthesized carvacrol derivatives and evaluated their cytotoxic activity against human lung cancer cell lines, finding that the copper-Schiff base carvacrol effectively inhibited the proliferation and migration of A549 cells, possibly through the activation of the mitochondrial apoptotic pathway. This suggests that the newly synthesized copper complex from carvacrol could be a potential novel drug for the treatment of lung cancer.

MOLECULES (2022)

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Article Engineering, Chemical

The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches

Eslam B. Elkaeed et al.

Summary: A new 1H-indole derivative, compound 7, was designed with reported features of approved anti-VEGFR-2 compounds. Molecular docking, molecular dynamics simulations, and in silico ADMET studies revealed its strong binding and inhibitory potential against VEGFR-2, showing better in vitro inhibitory effects compared to sorafenib.

PROCESSES (2022)

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Article Materials Science, Multidisciplinary

Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO)

Hitler Louis et al.

Summary: This study investigates the efficacy of Al12N12, Ca12O12, and Mg12O12 nanostructured materials as sensors for phosgene gas detection using density functional theory. The results show that Ca12O12 material has the highest adsorption energy and the most suitable surface properties for efficient phosgene detection. This finding has important implications for the design of phosgene gas sensors.

MATERIALS TODAY COMMUNICATIONS (2022)

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Article Chemistry, Physical

Steric and electronic influence of Re(I) tricarbonyl complexes with various coordinated β-diketones

Amanda-Lee Ezra Manicum et al.

Summary: In this study, three new Re(I) crystal structures were reported and characterized using analytical tools. The analysis revealed that the Re-P bond distances decrease with an increase in the number of electron-withdrawing groups, and the theoretical and experimental results were in good agreement.

JOURNAL OF MOLECULAR STRUCTURE (2022)

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Article Chemistry, Physical

N,N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies

J. Jayashankar et al.

Summary: In this research, the crystal structure and properties of BBDD single crystal were analyzed using experimental and computational techniques. The experimental results showed that the BBDD crystal structure is stabilized by strong intermolecular hydrogen bond interactions. The computational results indicated the possibility of charge transfer in the BBDD compound and revealed its unique supramolecular topology. Additionally, the ADME and toxicity of the compound were predicted, and molecular docking study showed good binding score with the target protein.

JOURNAL OF MOLECULAR STRUCTURE (2022)

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Article Chemistry, Physical

Synthesis, X-ray crystallography, molecular electronic property investigation, and leukopoiesis activity of novel 4,6-dimethyl-1,6-dihydropyridin-2-amino nitrate hybrid material

Emna Jaziri et al.

Summary: In this study, a new hybrid organic-inorganic material was synthesized and characterized. The theoretical approach was used to investigate its structural and electronic properties. The results showed that the synthesized material has the potential to stimulate nucleic acids, proteins, cell division, and leukopoiesis.

JOURNAL OF MOLECULAR STRUCTURE (2022)

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Article Chemistry, Physical

Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies

Innocent Benjamin et al.

Summary: This study synthesized and characterized four novel derivatives of naphthalene-2-sulfonic acid and investigated their antimalarial activity through molecular modeling and docking. The results showed that these compounds were capable of inducing a protective influence against P. berghei infection by inhibiting specific proteins. Therefore, these compounds may serve as potential candidates for antimalarial drugs.

JOURNAL OF MOLECULAR STRUCTURE (2022)

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Review Medicine, Research & Experimental

Repurposing FDA-approved drugs against the toxicity of platinum-based anticancer drugs

Ademola C. Famurewa et al.

Summary: Platinum-based anticancer drugs have been widely used for treating various cancer types, but their toxicity to non-targeted organs is a concern. Research has shown that this toxicity is associated with free radical generation, DNA impairment, mitochondrial dysfunctions, and other factors. Repurposing non-anticancer drugs has emerged as a strategy to mitigate the side effects of platinum-based drugs.

LIFE SCIENCES (2022)

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Article Physics, Condensed Matter

Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study

Rehana Bano et al.

Summary: In this study, the effects of lanthanum doping on corannulene buckybowls were investigated through DFT simulations. The results revealed that the designed complexes exhibited stable thermodynamic properties and significantly reduced HOMO-LUMO energy gaps. The maximum charge transfer and presence of various interactions in the complexes were also observed. The complexes showed transparency in the UV-Visible region and had strong nonlinear optical responses, making them potentially useful for optical applications.

PHYSICA B-CONDENSED MATTER (2022)

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Article Chemistry, Physical

Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resistant prostate cancer chemotherapeutic agent

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)

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Article Chemistry, Physical

Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) complexes of 6-methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone

Ededet A. Eno et al.

Summary: Density Functional Theoretical (DFT) and molecular docking studies were used to investigate the antineoplastic potential of the ligand MET and its platinum and zinc complexes. The reactivity and stability of the complexes were analyzed using frontier molecular orbital and global quantum reactivity parameters. The results showed that the Pd complex exhibited higher reactivity and antineoplastic activity compared to the Zn complex.

CHEMICAL PHYSICS IMPACT (2022)

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Article Chemistry, Multidisciplinary

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti-cancerous drugs, Lenvatinib and Regorafenib

Jamelah S. Al-Otaibi et al.

Summary: In this study, the solvent effects, wavefunction reactivity properties, and different chemical descriptors of two anticancer drugs, lenvatinib (LNTB) and regorafenib (RGFB, were evaluated using theoretical methods. The research discovered that both drugs exhibit nucleophilic and electrophilic attacks, as well as closed-shell interactions in different regions.

VIETNAM JOURNAL OF CHEMISTRY (2022)

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Review Chemistry, Multidisciplinary

Target-specific mononuclear and binuclear rhenium(i) tricarbonyl complexes as upcoming anticancer drugs

Ajay S. Sharma et al.

Summary: Metal complexes, especially rhenium-based complexes, have attracted global interest as potential cancer therapeutics due to their ability to detect and annihilate cancer cells.

RSC ADVANCES (2022)

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Article Chemistry, Physical

Theoretical design principles of metal catalysts for selective ammonia oxidation from high throughput computation

Jiaqiang Yang et al.

Summary: Selective catalytic oxidation of ammonia (NH3-SCO) is a widely used process in exhaust aftertreatment, but designing catalysts with high reactivity and selectivity at low working temperatures is challenging. This study presents a high throughput computational study on NH3-SCO catalysts, identifying the basic requirements and design principles for a good catalyst. By evaluating the NH3 oxidation rates, product selectivity, and reactivity orders of different metallic catalysts, it is found that the binding abilities of N and O atoms are effective descriptors of catalytic performance. Based on these findings, potential catalysts with good activity and selectivity are proposed.

JOURNAL OF MATERIALS CHEMISTRY A (2022)

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Article Chemistry, Physical

Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment

Ernest C. Agwamba et al.

Summary: This research aims to synthesize four compounds and evaluate their suitability for the treatment of sleeping sickness caused by Trypanosoma cruzi. The results indicate that one of the compounds, CMP4, has the highest energy gap and stability. Additionally, these compounds have a higher binding affinity to specific proteins, suggesting their potential in treating vector-borne parasitic diseases.

CHEMICAL PHYSICS IMPACT (2022)

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Article Chemistry, Inorganic & Nuclear

Cytotoxic properties of rhenium(i) tricarbonyl complexes of N-heterocyclic carbene ligands

Nuchareenat Wiratpruk et al.

Summary: A family of rhenium(i) tricarbonyl complexes with pyridyl-imidazolylidene or bis-imidazolylidene ligands in combination with a series of N-acetyl amino acids ligands and an acetate have been synthesized and characterized. These complexes show potential as anticancer agents, with the ability to exchange the bound carboxylate ligand with water to form cytotoxic cationic complexes. Cytotoxicity studies reveal that the complexes with the bis-imidazolylidene ligand exhibit higher toxicity compared to those with the pyridyl-imidazolylidene ligand.

DALTON TRANSACTIONS (2022)

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Review Chemistry, Inorganic & Nuclear

Platinum-containing heterometallic complexes in cancer therapy: advances and perspectives

Lili Ma et al.

Summary: Platinum-based anticancer drugs face challenges such as drug resistance and toxicity. Incorporating second metal centers into platinum complexes is a promising strategy to improve their efficacy. This review focuses on Pt-containing heterometallic complexes for cancer therapy, discussing their design, anticancer activities, mechanism of action, and interplay between platinum and the second metal center.

INORGANIC CHEMISTRY FRONTIERS (2022)

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Review Chemistry, Multidisciplinary

Recent advances in noble metal complex based photodynamic therapy

Yanping Wu et al.

Summary: This review highlights recent advancements in the development of noble metal complex photosensitizers for photodynamic therapy (PDT) during the last 5 years. It summarizes the design strategies of noble metal complexes for efficient and precise PDT, as well as discusses the limitations and future perspectives of such photosensitizers in clinical applications.

CHEMICAL SCIENCE (2022)

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Review Materials Science, Multidisciplinary

Density Functional Theory for Electrocatalysis

Xiaobin Liao et al.

Summary: This article discusses the potential of producing fuels and high-value chemicals through electrochemical conversion processes and highlights the importance of catalysts in advanced energy conversion technologies. It also explores the progress of Density Functional Theory (DFT) as a computational tool and the key descriptors and analysis tools for evaluating electrocatalytic performances.

ENERGY & ENVIRONMENTAL MATERIALS (2022)

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Article Materials Science, Multidisciplinary

Elastic isotropy, magnetic and electronic properties, bonding and non-covalent interactions analyses of HoFe4P12 filled-skutterudite: DFT plus U plus SOC, QTAIM and NCI investigations

H. Moussa et al.

Summary: This study explores the unknown magnetic, electronic, and elastic behaviors of HoFe4P12 filled-skutterudite, showing that the compound exhibits ferromagnetic properties at low temperatures and is mechanically stable in its ground state. The analysis also indicates that HoFe4P12 is elastically isotropic, with magnetic moments of Ho-atoms and Fe-atoms exhibiting ferrimagnetic behavior. Bonding and NCI analyses further reveal metallic and covalent characteristics, with strong repulsive interactions between Ho and Fe atoms.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2021)

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Review Biochemistry & Molecular Biology

Nanoparticles Functionalised with Re(I) Tricarbonyl Complexes for Cancer Theranostics

Marcus Mkhatshwa et al.

Summary: The application of magnetic nanomedicine as a new tool in cancer treatment research has gained significant attention. MNPs possess unique characteristics, making them suitable for cancer diagnosis and therapy.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2021)

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Article Crystallography

The crystal structure of [μ-hydroxido-bis [(5,5′-dimethyl-2,2′-bipyridine-κ2N,N′)-tricarbonylrhenium(I)] bromide hemihydrate, C30H26N4O9Re2Br

Lehlohonolo Moherane et al.

Summary: The substance is C30H26N4O9Re2Br with triclinic crystal system, and the cell parameters are a=9.407 angstrom, b=11.769 angstrom, c=15.055 angstrom.

ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES (2021)

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Article Chemistry, Inorganic & Nuclear