Publications

One dimensional hierarchical nanoflakes with nickel-immobilization for high performance catalysis and histidine-rich protein adsorption

Complex hierarchical structures are closely associated with their performance in catalysts and protein adsorbents. However, it still remains a great challenge to develop a facile strategy to engineer their structural traits. Herein, we describe a facile strategy combining a hydrothermal reaction and mussel chemistry with a subsequent thermal treatment process for the controllable synthesis of three dimensional hierarchical nickel based composites, which are constructed from MnO nanowire (NW) cores and thin Al2O3@C shells anchored with ultrasmall metallic Ni nanoparticles (NPs). During the processing, MnO₂ NWs were utilized as templates for the cores, while the two dimensional NiAl nanosheets were directly adopted as the shell to form three dimensional hierarchical MnO₂@NiAl nanowires. After coating with polydopamine-Ni²⁺ (PDA-Ni²⁺) and subsequent carbonization under a nitrogen atmosphere, high coverage of metallic Ni NPs and the transformation from MnO₂ to MnO cores were all observed in the final product. The size of outer Ni NPs and the morphology of the carbonized product can be tailored by varying the temperature of carbonization, which is also in close association with the performance of catalysis and protein adsorption. Notably, the N-doped carbon layer from polydopamine can act as an electron conductor and facilitate the prevention of the migration and aggregation of the Ni nanoparticles, while the ultrafine Ni nanoparticles can achieve maximum material utilization for catalysis and protein adsorption. In addition, the unique structures can expose more active catalytic or adsorption sites while enabling free diffusion of mass/electron transfer. As a result, the MnO@Al₂O₃@C/Ni composite exhibited excellent performance in catalysis and protein adsorption.

Highly fluorescent C-dots obtained by pyrolysis of quaternary ammonium ions trapped in all-silica ITQ-29 zeolite

C-dots obtained in the homogeneous phase may exhibit a broad particle size distribution. The formation of C-dots within nanometric reaction cavities could be a methodology to gain control on their size distribution. Among the various possibilities, in the present work, the cavities of small pore size zeolites have been used to confine C-dots generated by the pyrolysis of the organic structure directing agent present in the synthesis of these crystalline aluminosilicates. To explore this methodology, ITQ-29 zeolite having a Linde type A (LTA) structure was prepared as pure silica with 4-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3.2.1-ij]quinolinium as the organic structure directing agent. Pyrolysis under an inert atmosphere at 550 °C of a pure-silica ITQ-29 sample (cubic particles of 4 μm edge) renders a highly fluorescent zeolite containing about 15 wt% of the carbonised residue. While another small pore zeolite, ITQ-12 (ITW), also renders photoluminescent C-dots under similar conditions, medium or large pore zeolites, such as silicalite (MFI) or pure silica Beta (BEA), failed to produce fluorescent powders under analogous thermal treatment and only decomposition and complete removal of the corresponding quaternary ammonium ion templates was observed for these zeolites. The dissolution of the pyrolysed ITQ-29 zeolite framework and the extraction of the carbon residue with ethyl acetate have allowed the characterisation of C-dots with particle sizes between 5 and 12 nm and a photoluminescence quantum yield of 0.4 upon excitation at 350 nm that is among the highest reported for non-surface functionalized C-dots. Photoluminescence varies with the excitation wavelength and is quenched by oxygen. Pyrolysed ITQ-29 powders can act as fluorescent oxygen sensors.

CCDC 1545569: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Green‐Chemistry‐Inspired Synthesis of Cyclobutane‐Based Hole‐Selective Materials for Highly Efficient Perovskite Solar Cells and Modules

Hybrid lead halide perovskite solar cells (PSCs) have emerged as potential competitors to silicon-based solar cells with an unprecedented increase in power conversion efficiency (PCE), nearing the breakthrough point toward commercialization. However, for hole-transporting materials, it is generally acknowledged that complex structures often create issues such as increased costs and hazardous substances in the synthetic schemes, when translated from the laboratory to manufacture on a large scale. Here, we present cyclobutane-based hole-selective materials synthesized using simple and green-chemistry inspired protocols in order to reduce costs and adverse environmental impact. A series of novel semiconductors with molecularly engineered side arms were successfully applied in perovskite solar cells. V1366-based PSCs feature impressive efficiency of 21 %, along with long-term operational stability under atmospheric environment. Most importantly, we also fabricated perovskite solar modules exhibiting a record efficiency over 19 % with an active area of 30.24 cm² .

CCDC 980984: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Delineating solvation behaviour and molecular interactions within ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate + ethylene glycol monomethyl ether solutions

Studies on the oxidation of levofloxacin by N-bromosuccinimide in acidic medium and their mechanistic pathway

Efficient electro-chemical sensor for sensitive Cd2+detection based on novel in-situ synthesized hydrazonoyl bromide (HB)

Viable Ovarian Pregnancy: Case Report

Ovarian pregnancy is a rare variable of ectopic pregnancy with an incidence is 1-3% of all ectopic pregnancies. It still remains a diagnostic challenge. As the ovarian pregnancy clinical presentation is similar to that of tubal one, and an accurate ultrasound diagnosis is someway controversial, the surgical diagnosis is frequently made and confirmed by histo-pathological examination. We are presenting the data of two cases of viable ovarian pregnancies presented with hemodynamic instability that required immediate laparotomies. Both cases needed unilateral salpingo-oophrectomy. These clinical scenarios stresses on the necessity of starting early antenatal care and having a routine transvaginal first trimester ultrasound. Also clear evidence based guideline for ovarian pregnancy management should be initiated using the best available data on the literature.

Fabrication and investigation of cellulose acetate-copper oxide nano-composite based humidity sensors

A short review on approach for biodiesel production: Feedstock’s, properties, process parameters and environmental sustainability

Fluorescence quenching of N,N-bis(2,5-di-tert-butylphenyl)-3,4:9,10-perylenebis(dicarboximide) (DBPI) by silver nanoparticles

Complexation behavior of mixed monolayer/mixed micelle formation between cationic noble surfactant-nonionic conventional surfactant in the presence of biocompatible polymer

Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein

X-linked inhibitor of apoptosis protein (XIAP) is a member of inhibitor of apoptosis protein (IAP) family responsible for neutralizing the caspases-3, caspases-7, and caspases-9. Overexpression of the protein decreased the apoptosis process in the cell and resulting development of cancer. Different types of XIAP antagonists are generally used to repair the defective apoptosis process that can eliminate carcinoma from living bodies. The chemically synthesis compounds discovered till now as XIAP inhibitors exhibiting side effects, which is making difficulties during the treatment of chemotherapy. So, the study has design to identifying new natural compounds that are able to induce apoptosis by freeing up caspases and will be low toxic. To identify natural compound, a structure-based pharmacophore model to the protein active site cavity was generated following by virtual screening, molecular docking and molecular dynamics (MD) simulation. Initially, seven hit compounds were retrieved and based on molecular docking approach four compounds has chosen for further evaluation. To confirm stability of the selected drug candidate to the target protein the MD simulation approach were employed, which confirmed stability of the three compounds. Based on the finding, three newly obtained compounds namely Caucasicoside A (ZINC77257307), Polygalaxanthone III (ZINC247950187), and MCULE-9896837409 (ZINC107434573) may serve as lead compounds to fight against the treatment of XIAP related cancer, although further evaluation through wet lab is necessary to measure the efficacy of the compounds.

From the Perspective of AI Safety: Analyzing the Impact of XAI Performance on Adversarial Attack

The outstanding performance of machine learning models across various fields enables them to be used in sensitive and high-risk activities such as healthcare, automated driving, and security services. However, the explainability of their outputs and the safety of their operation are major concerns. Although Explainable AI (XAI) can enhance the interpretability of AI models, further research is necessary to evaluate its effectiveness in explaining adversarial attacks. The use of XAI techniques and the rise of adversarial attacks are important issues related to the explainability and security of deep learning, respectively. Furthermore, the relation between the explainability and safety of deep learning, such as the vulnerability of the XAI explanation to an adversarial attack, is key to unlocking these concerns. In this paper, we use the Saliency Map as an XAI technique to explain the behavior of the Fast Gradient Sign Method (FGSM) adversarial attack on the ResNet model, and show the vulnerability related to such an explanation with respect to the attack. Extensive experiments show that as the severity of FGSM attack on the ResNet model increases, the Saliency Map gradually fails, exposing its potential vulnerability.

Temperature Gradient Measurements by Using Thermoelectric Effect in CNTs-Silicone Adhesive Composite

This work presents the fabrication and investigation of thermoelectric cells based on composite of carbon nanotubes (CNT) and silicone adhesive. The composite contains CNT and silicon adhesive 1∶1 by weight. The current-voltage characteristics and dependences of voltage, current and Seebeck coefficient on the temperature gradient of cell were studied. It was observed that with increase in temperature gradient the open circuit voltage, short circuit current and the Seebeck coefficient of the cells increase. Approximately 7 times increase in temperature gradient increases the open circuit voltage and short circuit current up to 40 and 5 times, respectively. The simulation of experimental results is also carried out; the simulated results are well matched with experimental results.

CCDC 1892840: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

An investigation of the thermal decomposition of silver acetate as a precursor for nano-sized Ag-catalyst