jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Soumyadip Das | Thansila Parvin N | Barnali Maiti | R. D. Padmaja | T. S. Prathima | Balamurali MM | Kaushik Chanda
Source: ChemMedChem (article, 2024-08-13)
Field: Chemistry — Organic Chemistry

Synthesis and Anticancer Evaluation of Disubstituted Benzimidazoles <i>via</i> One‐Pot Telescopic Grinding Approach Benzimidazole compounds are known for their broad spectrum therapeutic potentials. A small library of benzimidazole derivatives were designed and synthesized via a one-pot telescopic grinding approach. The ability of these molecules as proposed anticancer agents were evaluated by their potential to bind to two important cancer pathway protein targets, human estrogen receptors and cyclin dependant kinases, 3ERT and 5FGK respectively. Further nucleic acid binding and reactive oxygen species (ROS) scavenging capacity being in the scope for anticancer potential evaluations, the ability of these molecules have been evaluated for the same. Further, to support the experimental and computational results, AI-assisted tools were employed to predict the anticancer activity (PASS) as well as to identify false positives (PAINS). Also, the druggability of the proposed compounds was evaluated by following their pharmacokinetic parameters - ADME. Benzimidazole ; ADME ; Druggability ; Chemistry ; Combinatorial chemistry ; Small molecule ; Computational biology ; Biochemistry ; Pharmacology ; Biology ; Organic chemistry Synthesis and biological activity ; Computational Drug Discovery Methods ; Click Chemistry and Applications
Authors: Jiaqi Su | Xiaoqing Huang | Qi Shao
Source: Angewandte Chemie (article, 2024-01-08)
Field: Materials Science — Materials Chemistry

Emerging two dimensional metastable‐phase oxides: insights and prospects in synthesis and catalysis Abstract Since the discovery of graphene, the development of new two‐dimensional (2D) materials has received considerable interest. Recently, as a newly emerging member of the 2D family, 2D metastable‐phase oxides that combine the unique advantages of metal oxides, 2D structures, and metastable‐phase materials have shown enormous potential in various catalytic reactions. In this review, the potential of various 2D materials to form a metastable‐phase is predicted. The advantages of 2D metastable‐phase oxides for advanced applications, reliable methods of synthesizing 2D metastable‐phase oxides, and the application of these oxides in different catalytic reactions are presented. Finally, the challenges associated with 2D metastable‐phase oxides and future perspectives are discussed. Metastability ; Phase (matter) ; Catalysis ; Materials science ; Chemical physics ; Graphene ; Nanotechnology ; Metal ; Chemistry ; Organic chemistry ; Metallurgy Catalytic Processes in Materials Science ; Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors
Authors: Jannis Krumland | Caterina Cocchi
Source: The Journal of Physical Chemistry Letters (article, 2024-05-10)
Field: Materials Science — Materials Chemistry

Ab Initio Modeling of Mixed-Dimensional Heterostructures: A Path Forward Understanding the electronic structure of mixed-dimensional heterostructures is essential for maximizing their application potential. However, accurately modeling such interfaces is challenging due to the complex interplay between the subsystems. We employ a computational framework integrating first-principles methods, including GW, density functional theory (DFT), and the polarizable continuum model, to elucidate the electronic structure of mixed-dimensional heterojunctions formed by free-base phthalocyanines and monolayer molybdenum disulfide. We assess the impact of dielectric screening across various scenarios, from isolated molecules to organic films on a substrate-supported monolayer. Our findings show that while polarization effects cause significant renormalization of molecular energy levels, band energies and alignments in the most relevant setup can be accurately predicted through DFT simulations of the individual subsystems. Additionally, we analyze orbital hybridization, revealing potential pathways for interfacial charge transfer. This study offers new insights into hybrid inorganic/organic interfaces and provides a practical computational protocol suitable for scaled-up studies. Heterojunction ; Density functional theory ; Polarizability ; Ab initio ; Monolayer ; Materials science ; Chemical physics ; Orbital hybridisation ; Electronic structure ; Molybdenum disulfide ; Computational chemistry ; Molecule ; Computer science ; Nanotechnology ; Chemistry ; Molecular orbital ; Physics ; Optoelectronics ; Quantum mechanics ; Molecular orbital theory 2D Materials and Applications ; Perovskite Materials and Applications ; Molecular Junctions and Nanostructures
Authors: Yage Wu | Jiqing Zhang | Ling Li | Jian Zhao | Peng Yang
Source: Electron (article, 2024-07-23)
Field: Materials Science — Polymers and Plastics

Amyloid‐based functional materials and their application in flexible sensors Abstract Flexible electronic devices have garnered increasing attention for their applications in wearable devices, biomedical systems, soft robots, and flexible displays. However, the current sensors face limitations regarding low sensitivity, poor stability, and inadequate adhesion bonding between stimuli‐responsive functional materials and flexible substrates. To overcome these challenges and enable the further development of sensor devices, surface modification of stimuli‐responsive materials with amyloid aggregates has emerged as a promising approach to enhance functionality and create superior multifunctional sensors. This review presents recent research advancements in the flexible sensors based on protein amyloid aggregation. The article begins by explaining the basic principles of protein amyloid aggregation, followed by outlining the process of preparing 1D to 3D amyloid‐based composite materials. Finally, it discusses the utilization of protein amyloid aggregation as a surface modification technique for developing flexible sensors. Based on this foundation, we identify the shortcomings associated with protein amyloid aggregate composites and propose possible solutions to address them. We believe that comprehensive investigations in this area will expedite the development of high‐performance flexible sensors with high sensitivity, high structural stability, and strong interface adhesion, especially the implantable flexible sensors for health monitoring. Amyloid (mycology) ; Computer science ; Materials science ; Nanotechnology ; Medicine ; Pathology Conducting polymers and applications ; Polydiacetylene-based materials and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Henrietta W. Langmi | Nicholas M. Musyoka | Justin Claude Kemmegne‐Mbouguen | Chrispin O. Kowenje | Fredrick Orori Kengara | Robert Mokaya
Source: Interface Focus (article, 2024-08-09)
Field: Chemistry — Inorganic Chemistry

Capacity building in porous materials research for sustainable energy applications The project aimed to develop porous materials for sustainable energy applications, namely, hydrogen storage, and valorization of biomass to renewable fuels. At the core of the project was a training programme for Africa-based researchers in (i) the exploitation of renewable locally available raw materials; (ii) the use of advanced state-of-the-art techniques for the design and synthesis of porous materials (zeolites and metal-organic frameworks (MOFs)) for energy storage; and (iii) the valorization of sustainable low-value feedstock to renewable fuels. We found that compaction of the UiO-66 MOF at high pressure improves volumetric hydrogen storage capacity without any loss in gravimetric uptake, and experimentally demonstrated the temperature-dependent dynamic behaviour of UiO-66, which allowed us to propose an activation temperature of ≤ 150°C for UiO-66. Co-pelletization was used to fabricate UiO-66/nanofibre monoliths as hierarchical porous materials with enhanced usable (i.e. deliverable) hydrogen storage capacity. We clarified the use of naturally occurring kaolin as a source of silica and alumina species for zeolite synthesis. The kaolin-derived zeolite X was successfully used as a catalyst for the transesterification of <i>Jatropha curcas</i> oil (from non-edible biomass) to biodiesel. We also prepared porous composites (i.e. carbon/UiO-66, organoclay/UiO-66 and zeolite/carbon) that were successfully applied in electrochemical sensing. Computer science ; Porous medium ; Porosity ; Data science ; Materials science ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: Thi Tran Anh Tuan | Hà Thanh Tùng | Truong Thi Ngoc Chinh | Phan Thanh Hung | Huu Phuc Dang
Source: Royal Society Open Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Enhanced photoelectrochemical performance of quantum dot-sensitized solar cell using Cu <sup>2+</sup> co-doped CdS and CdSe nanoscrystals Today, nanoscrystals are researched and developed very quickly because of their advantages in many areas of life. One of the potential applications is quantum dot-sensitized solar cells. This is a green, clean, environmentally friendly cell, and has been studied by scientists since 2000. In this study, we fabricated photoanodes with Cu<sup>2+</sup> ions co-doped into cadmium sulfide (CdS) and cadmium selenide (CdSe) nanoscrystals by successive ionic layer adsorption and reaction, and chemical bath deposition methods to improve absorption spectral intensity of films. The results showed that the absorption intensity increased by eight times compared with our previous results on Cu<sup>2+</sup> ions doped with CdSe nanoscrystals. The CdS:Cu<sup>2+</sup> film is optimized at 2% doping, the efficiency is 4.6819%, and the current density is 27.3501 mA.cm<sup>-2</sup>, which is higher when compared with the Cu<sup>2+</sup> ion only doped into the CdSe quantum dot (19.915 mA.cm<sup>-2</sup>). In addition, the composition of the photoanode was determined by surface and cross-sectional field-emission scanning electron microscope images, and the structure of the film was determined by X-ray diffraction, energy-dispersive X-ray spectroscopy mapping and X-ray photoelectron spectroscopy. Finally, the film's optical properties were studied by ultraviolet-visible spectroscopy, photoluminescence spectroscopy and electrochemical properties by electrochemical impedance spectroscopy. The results obtained have been discussed and presented in great detail. X-ray photoelectron spectroscopy ; Materials science ; Cadmium selenide ; Quantum dot ; Spectroscopy ; Chemical bath deposition ; Solar cell ; Photoluminescence ; Absorption spectroscopy ; Cadmium sulfide ; Dielectric spectroscopy ; Analytical Chemistry (journal) ; Absorption (acoustics) ; Doping ; Optoelectronics ; Electrochemistry ; Nanotechnology ; Chemistry ; Optics ; Electrode ; Chemical engineering ; Thin film ; Physics ; Physical chemistry Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Advanced Photocatalysis Techniques
Authors: Cesar Iván García Guajardo | Jorge Alexis Zúñiga Martínez | Roxana Berlanga Pérez | Luis Alberto López Pavón | Raúl Lucio Porto
Source: Processes (article, 2024-08-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis of Hureaulite Mn5(H2O)4(PO3OH)2(PO4)2 with an Open 3D Network Structure as Electrode Material for Electrochemical Capacitors Mn5(H2O)4(PO3OH)2(PO4)2 with an open 3D network was prepared and studied as electrode material for electrochemical capacitors. The material exhibits a tunnel structure along the c axis, characterized by a hydrogen bond network formed by water molecules bonded to MnO6 octahedra and PO3-OH tetrahedra units, the latter containing an acidic proton. Electrochemical studies were conducted on both alkaline and neutral electrolytes, revealing a profile indicative of a rapid faradaic process coupled with pseudocapacitance and electrochemical double-layer capacitance. This study proposes a mechanism that involves the interaction between the acidic proton in the tunnel structure and OH− ions from the electrolyte, which diffuse through the hydrogen bond network. The material achieved a maximum specific capacitance of 184 Fg−1 at a scan rate of 5 mVs−1, with an areal capacitance of 4600 µFcm−2 in 3M KOH. This demonstrates its potential as a high-performance electrode for energy storage applications. Capacitor ; Electrochemistry ; Electrode ; Materials science ; Computer science ; Chemistry ; Electrical engineering ; Engineering ; Voltage ; Physical chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Transition Metal Oxide Nanomaterials
Authors: Ana F. R. Cerqueira | Nuno M. M. Moura | M.G.P.M.S. Neves | A. Jorge Parola | Augusto C. Tomé
Source: Journal of Photochemistry and Photobiology A Chemistry (article, 2024-02-06)
Field: Chemistry — Spectroscopy

Improving the sensing ability of thiazolothiazole derivatives towards metal ions Two non-symmetrical thiazolothiazoles (TzTz) incorporating pyridin-2-yl groups were synthesized and their sensing abilities towards a series of metal ions were evaluated. The new compounds exhibited good sensing capabilities towards Cu2+ and Zn2+, enabling the differentiation between these two metal ions through spectrophotometric and spectrofluorimetric titrations. The addition of other metal ions to these TzTz derivatives does not cause noticeable effects. The results of this study highlight the high potential of TzTz derivatives for metal ions detection applications. Chemistry ; Metal ions in aqueous solution ; Ion ; Titration ; Metal ; Inorganic chemistry ; Fluorescence ; Combinatorial chemistry ; Organic chemistry Molecular Sensors and Ion Detection ; Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors
Authors: Nidhi Harnesh Oza | Dinkal V. Kasundra | Amar G. Deshmukh | Niteen Borane | Rajamouli Boddula | Paresh N. Patel
Source: Environmental Science Advances (article, 2024-10-31)
Field: Materials Science — Materials Chemistry

Benzothiophene based semi-bis-chalcone as a photo-luminescent chemosensor with real-time hydrazine sensing and DFT studies Hydrazine sensing is essential as its a very toxic chemical that poses a major threat to human health and the environment. Chalcone ; Benzothiophene ; Hydrazine (antidepressant) ; Luminescence ; Chemistry ; Photochemistry ; Materials science ; Organic chemistry ; Optoelectronics ; Chromatography Photochromic and Fluorescence Chemistry ; Analytical Chemistry and Sensors ; Synthesis and biological activity
Authors: Dhananjeya Kumaar | Matthias Can | Helena Weigand | Olesya Yarema | Simon Wintersteller | Rachel Grange | Vanessa Wood | Maksym Yarema
Source: Chemistry of Materials (article, 2024-06-24)
Field: Materials Science — Materials Chemistry

Phase-Controlled Synthesis and Phase-Change Properties of Colloidal Cu–Ge–Te Nanoparticles Phase-change memory (PCM) technology has recently attracted a vivid interest for neuromorphic applications, in-memory computing, and photonic integration due to the tunable refractive index and electrical conductivity between the amorphous and crystalline material states. Despite this, it is increasingly challenging to scale down the device dimensions of conventionally sputtered PCM memory arrays, restricting the implementation of PCM technology in mass applications such as consumer electronics. Here, we report the synthesis and structural study of sub-10 nm Cu-Ge-Te (CGT) nanoparticles as suitable candidates for low-cost and ultrasmall PCM devices. We show that our synthesis approach can accurately control the structure of the CGT colloids, such as composition-tuned CGT amorphous nanoparticles as well as crystalline CGT nanoparticles with trigonal α-GeTe and tetragonal Cu<sub>2</sub>GeTe<sub>3</sub> phases. In situ characterization techniques such as high-temperature X-ray diffraction and X-ray absorption spectroscopy reveal that Cu doping in GeTe improves the thermal properties and amorphous phase stability of the nanoparticles, in addition to nanoscale effects, which enhance the nonvolatility characteristics of CGT nanoparticles even further. Moreover, we demonstrate the thin-film fabrication of CGT nanoparticles and characterize their optical properties with spectroscopic ellipsometry measurements. We reveal that CGT nanoparticle thin films exhibit a negative reflectivity change and have good reflectivity contrast in the near-IR spectrum. Our work promotes the possibility to use PCM in nanoparticle form for applications such as electro-optical switching devices, metalenses, reflectivity displays, and phase-change IR devices. Materials science ; Nanoparticle ; Amorphous solid ; Thin film ; Tetragonal crystal system ; Nanotechnology ; Phase (matter) ; Ellipsometry ; Optoelectronics ; Crystallography ; Chemistry Phase-change materials and chalcogenides ; Nonlinear Optical Materials Studies ; Chalcogenide Semiconductor Thin Films
Authors: Chapireddy Nagarjuna | Illa Ramakanth
Source: Royal Society Open Science (article, 2024-04-01)
Field: Materials Science — Biomaterials

Solvent selective gelation of cetyltrimethylammonium bromide: structure, phase evolution and thermal characteristics We report herein the gelation behaviour of cetyltrimethylammonium bromide (CTAB), a cationic surfactant, in a variety of solvent compositions. A turbid gel of CTAB in a binary solvent mixture at a critical composition was observed to be 1 : 3 v/v toluene : water. The molecular structure of the as-formed gel was investigated by X-ray diffraction and microscopic techniques, namely, optical and polarizing microscopy, scanning electron microscopy and small-angle X-ray scattering (SAXS). The phase evolution has been studied using UV-visible transmittance measurements and the thermal characteristics of the gel by differential scanning calorimetry measurements. SAXS studies, in conjunction with molecular modelling, revealed the gel to assemble as lamellae with high interdigitation of bilayer assembly of CTAB molecules with predominant non-covalent interactions, where the gel lamellae were inferred from the interplanar spacings. Rheological studies revealed the viscoelastic nature of the CTAB gels. The ability to form a gel has been evaluated in several polar solvents, such as methanol and chloroform, and non-polar solvents, such as toluene and carbon tetrachloride. Small-angle X-ray scattering ; Bromide ; Differential scanning calorimetry ; Solvent ; Chemical engineering ; Materials science ; Phase (matter) ; Chemistry ; Organic chemistry ; Scattering Supramolecular Self-Assembly in Materials ; Surfactants and Colloidal Systems ; Lipid Membrane Structure and Behavior
Authors: Ali Borchloo | Reza Shoja Razavi | Hamed Naderi-Samani
Source: Synthesis and Sintering (article, 2024-12-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Silver nanowires: recent advances in synthesis, transparent conductive coatings, and EMI shielding applications Indium tin oxide (ITO) is a broadly utilized transparent conductor, although it possesses several limitations such as high cost and brittleness. This paper investigates silver nanowires (AgNWs) as suitable material due to their improved electrical conductivity, flexibility, and transparency. We investigated several techniques for creating AgNWs, including template, chemical, polyol, and electrochemical approaches. The polyol method is highlighted as very cost-effective and efficient; however, it produces nanoparticle byproducts. We explore changes to the polyol technique that aim to improve yield and purity. The review examines how AgNWs are made, talking about nucleation, phase transitions of silver atoms, and the formation of pentagonal grains. These characteristics show how effectively the polyol approach works for generating high-quality AgNWs on a large scale. We investigated the relationship between AgNW concentration of, the additive's characteristics, and the surface tension and viscosity of the resultant ink, with a focus on how these variables influence different coating processes. The study reviews the process of converting AgNWs into conductive inks for use in transparent conductive films (TCFs), with applications including transparent heaters, touch panels, sensors, solar cell electrodes, and electromagnetic interference (EMI) shielding devices. The research overview concludes with a discussion of potential future directions and the promising role of AgNWs in advancing TCF technologies. Electromagnetic shielding ; EMI ; Materials science ; Electrical conductor ; Nanowire ; Nanotechnology ; Optoelectronics ; Electromagnetic interference ; Composite material ; Electrical engineering ; Engineering Electromagnetic wave absorption materials ; Nanomaterials and Printing Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Yi‐Ting Tsai | Pei-Xuan Chen | Mikołaj Kamiński | Natalia Majewska | Sebastian Mahlik | Mu‐Huai Fang
Source: ACS Applied Optical Materials (review, 2024-03-01)
Field: Materials Science — Materials Chemistry

Sharp-to-Broad Band Energy Transfer in Lithium Aluminate and Gallate Phosphors for SWIR LED Short-wave infrared (SWIR) phosphor-converted light-emitting diode (LED) technology holds promise for advancing broadband light sources. Despite the potential, limited research has delved into the energy transfer mechanism from sharp-line to broadband emission in SWIR phosphors, which remains underexplored. Herein, we demonstrate bright SWIR phosphors achieved through Cr<sup>3+</sup>/Ni<sup>2+</sup> energy transfer in LiGa<sub>5(1-<i>x</i>)</sub>Al<sub>5<i>x</i></sub> O<sub>8</sub>. High-resolution X-ray diffraction revealed the typical solid solution and distortion occurring in Al<sup>3+</sup> octahedral sites. In addition, the X-ray absorption spectrum illustrates that Cr<sup>3+</sup> and Ni<sup>2+</sup> have different coordination environments, showing the possibility that they occupy different positions or that the coordinated environment of Ni<sup>2+</sup> is distorted due to charge imbalance. Temperature-dependent studies provide insights into the energy transfer dynamics between Cr<sup>3+</sup>/Ni<sup>2+</sup>, from the <sup>2</sup>E level of Cr<sup>3+</sup> (sharp band) to the <sup>3</sup>T<sub>1</sub> level of Ni<sup>2+</sup> (broadband). The increased emission intensity at lower temperatures in the <i>x</i> = 0.6 and <i>x</i> = 1.0 samples can be explained by the positioning of the <sup>3</sup>T<sub>1</sub> level above the <sup>2</sup>E level of Cr<sup>3+</sup> ions. Finally, we established a mechanism involving a sharp line to broadband energy transfer showcasing a high-power SWIR LED with a radiant power of 21.45 mW. Phosphor ; Energy transfer ; Lithium (medication) ; Aluminate ; Gallate ; Materials science ; Mineralogy ; Engineering physics ; Optoelectronics ; Chemistry ; Metallurgy ; Physics ; Nuclear chemistry Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Gas Sensing Nanomaterials and Sensors