jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ymir Kalmann Frodason | Patryk P. Krzyzaniak | Lasse Vines | Joel B. Varley | Chris G. Van de Walle | K. M. Johansen
Source: APL Materials (article, 2023-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Diffusion of Sn donors in β-Ga2O3 Diffusion of the n-type dopant Sn in β-Ga2O3 is studied using secondary-ion mass spectrometry combined with hybrid functional calculations. The diffusion of Sn from a Sn-doped bulk substrate with surface orientation (001) into an epitaxial layer is observed after heat treatments in the temperature range of 1050–1250 °C. Calculated formation energies of Sn-related and intrinsic defects show that the migration of Sn is mediated by Ga vacancies (VGa) through the formation and dissociation of intermittent mobile VGaSnGa complexes. The evolution of the Sn concentration vs depth profiles after heat treatments can be well described by a reaction–diffusion model. Using model parameters guided by the hybrid functional calculations, we extract a VGaSnGa complex migration barrier of 3.0 ± 0.4 eV with a diffusion coefficient of 2 × 10−1 cm2/s. The extracted migration barrier is consistent with our theoretical predictions using the nudged elastic band method, which shows migration barriers of 3.42, 3.15, and 3.37 eV for the [100], [010], and [001] directions, respectively. Materials science ; Dopant ; Diffusion ; Secondary ion mass spectrometry ; Dissociation (chemistry) ; Doping ; Atmospheric temperature range ; Epitaxy ; Diffusion barrier ; Substrate (aquarium) ; Density functional theory ; Analytical Chemistry (journal) ; Chemical physics ; Crystallography ; Ion ; Physical chemistry ; Layer (electronics) ; Thermodynamics ; Computational chemistry ; Nanotechnology ; Chemistry ; Optoelectronics Ga2O3 and related materials ; ZnO doping and properties ; Electronic and Structural Properties of Oxides
Authors: Dieter Plessers | Alexander J. Heyer | Hannah M. Rhoda | Max L. Bols | Edward I. Solomon | Robert A. Schoonheydt | Bert F. Sels
Source: ACS Catalysis (article, 2023-01-18)
Field: Materials Science — Materials Chemistry

Tuning Copper Active Site Composition in Cu-MOR through Co-Cation Modification for Methane Activation The industrial implementation of a direct methane to methanol process would lead to environmental and economic benefits. Copper zeolites successfully execute this reaction at relatively low temperatures, and mordenite zeolites in particular enable high methanol production. When loaded to a Cu/Al ratio of 0.45, mordenite (Si/Al 5 to 9) has been shown to host three active sites: two [CuOCu]<sup>2+</sup> sites labeled MOR1 and MOR2, and a mononuclear [CuOH]<sup>+</sup> site. Also at low copper loadings (Cu/Al < 0.20), mordenite has been demonstrated to activate methane, but its active site has never been reported. Here, we investigate Na<sup>+</sup> mordenite with varying copper loadings to better understand copper speciation in mordenite. At low copper loadings, we uncover an unidentified active site ('MOR3') with a strong overlap with the [CuOH]<sup>+</sup> site's spectroscopic signal. By changing the co-cation, we selectively speciate more MOR3 relative to [CuOH]<sup>+</sup>, allowing its identification as a [CuOCu]<sup>2+</sup> site. Active site identification in heterogeneous catalysts is a frequent problem due to signal overlap. By changing cation composition, we introduce an innovative method for simplifying a material to allow better analysis. This has implications for the study of Cu zeolites for methane to methanol and NO<sub>x</sub> catalysis, but also for studying and tuning heterogeneous catalysts in general. Mordenite ; Chemistry ; Catalysis ; Copper ; Active site ; Inorganic chemistry ; Methanol ; Methane ; Zeolite ; Organic chemistry Catalytic Processes in Materials Science ; Metal-Organic Frameworks: Synthesis and Applications ; Copper-based nanomaterials and applications
Authors: Christin Bednarek | Ute Schepers | Franziska Thomas | Stefan Bräse
Source: Advanced Functional Materials (article, 2023-07-21)
Field: Chemistry — Organic Chemistry

Bioconjugation in Materials Science Abstract With the advent of bioconjugation chemistry in the last two decades, highlighted by the Nobel Prize 2022, the quest for possible novel applications has been greatly intensified, broadening the prospects of these mostly simple, specific, and high‐yield reactions. The advancement of bioconjugation methods is anticipated to expand the scope of bioinstructive and bioadaptive materials science in the future. This perspective article will discuss the reactions developed in this research area over the last 10 years for coupling various biological entities such as polysaccharides, oligonucleotides, peptides, and proteins. Building on this, the impact of bioconjugation reactions in materials science and 3D printing, including their challenges and requirements is shown. Established procedures for modifying molecular structures such as Covalent and Metal Organic Frameworks (COF/MOF) or hybrid materials for biomedical applications and the scope for future research and optimization will be presented. Bioconjugation ; Scope (computer science) ; Nanotechnology ; Materials science ; Engineering ethics ; Biochemical engineering ; Computer science ; Engineering Click Chemistry and Applications ; Peptidase Inhibition and Analysis ; Nanoplatforms for cancer theranostics
Authors: Changhuo Xu | Hanchen Shen | Tzu‐Ming Liu | Ryan T. K. Kwok | Jacky W. Y. Lam | Ben Zhong Tang
Source: iScience (review, 2023-04-08)
Field: Materials Science — Materials Chemistry

Restriction of molecular motion to a higher level: Towards bright AIE dots for biomedical applications In the late 19th century, scientists began to study the photophysical differences between chromophores in the solution and aggregate states, which breed the recognition of the prototypical processes of aggregation-caused quenching and aggregation-induced emission (AIE). In particular, the conceptual discovery of the AIE phenomenon has spawned the innovation of luminogenic materials with high emission in the aggregate state based on their unique working principle termed the restriction of intramolecular motion. As AIE luminogens have been practically fabricated into AIE dots for bioimaging, further improvement of their brightness is needed although this is technically challenging. In this review, we surveyed the recent advances in strategic molecular engineering of highly emissive AIE dots, including nanoscale crystallization and matrix-assisted rigidification. We hope that this timely summary can deepen the understanding about the root cause of the high emission of AIE dots and provide inspiration to the rational design of functional aggregates. Aggregation-induced emission ; Nanotechnology ; Quantum dot ; Intramolecular force ; Chromophore ; Quenching (fluorescence) ; Materials science ; Chemistry ; Physics ; Photochemistry ; Optics ; Fluorescence Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection
Authors: Shuai Huang | Bin Feng | Xiang Cheng | Xueyan Huang | Jipeng Ding | Kunqian Yu | Jie Dong | Wenbin Zeng
Source: Chemical Engineering Journal (article, 2023-10-04)
Field: Materials Science — Materials Chemistry

Controlling ESIPT-based AIE effects for designing optical materials with single-component white-light emission Benzothiazole ; Intramolecular force ; Aggregation-induced emission ; Molecule ; Photochemistry ; Quenching (fluorescence) ; Hydrogen bond ; Chemistry ; Chromophore ; Excited state ; Materials science ; Fluorescence ; Organic chemistry ; Optics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Molecular Sensors and Ion Detection
Authors: V. S. Manu | Cristina Olivieri | Gianluigi Veglia
Source: Nature Communications (article, 2023-07-12)
Field: Chemistry — Spectroscopy

AI-designed NMR spectroscopy RF pulses for fast acquisition at high and ultra-high magnetic fields Nuclear magnetic resonance (NMR) spectroscopy is a powerful high-resolution tool for characterizing biomacromolecular structure, dynamics, and interactions. However, the lengthy longitudinal relaxation of the nuclear spins significantly extends the total experimental time, especially at high and ultra-high magnetic field strengths. Although longitudinal relaxation-enhanced techniques have sped up data acquisition, their application has been limited by the chemical shift dispersion. Here we combined an evolutionary algorithm and artificial intelligence to design <sup>1</sup>H and <sup>15</sup>N radio frequency (RF) pulses with variable phase and amplitude that cover significantly broader bandwidths and allow for rapid data acquisition. We re-engineered the basic transverse relaxation optimized spectroscopy experiment and showed that the RF shapes enhance the spectral sensitivity of well-folded proteins up to 180 kDa molecular weight. These RF shapes can be tailored to re-design triple-resonance experiments for accelerating NMR spectroscopy of biomacromolecules at high fields. Nuclear magnetic resonance spectroscopy ; Spectroscopy ; Spins ; Relaxation (psychology) ; Nuclear magnetic resonance ; Radio frequency ; Materials science ; Transverse relaxation-optimized spectroscopy ; Magnetic field ; Computational physics ; Physics ; Computer science ; Fluorine-19 NMR ; Condensed matter physics ; Telecommunications Advanced NMR Techniques and Applications ; Protein Structure and Dynamics ; Electron Spin Resonance Studies
Authors: Yang Wang | Cheng‐Ru Wu | Siyuan Zhao | Zengjia Guo | Minfang Han | Tianshou Zhao | Bingfeng Zu | Qing Du | Meng Ni | Kui Jiao
Source: Science Bulletin (article, 2023-02-20)
Field: Materials Science — Materials Chemistry

Boosting the performance and durability of heterogeneous electrodes for solid oxide electrochemical cells utilizing a data-driven powder-to-power framework Durability ; Boosting (machine learning) ; Electrochemistry ; Materials science ; Electrode ; Oxide ; Computer science ; Composite material ; Metallurgy ; Chemistry ; Machine learning Advancements in Solid Oxide Fuel Cells ; Catalysis and Oxidation Reactions ; Transition Metal Oxide Nanomaterials
Authors: Ajaypal Kaur | Manpreet Kaur | Vasundhara Singh | Pratibha Vyas
Source: Magnetochemistry (article, 2023-05-09)
Field: Materials Science — Materials Chemistry

Nanocomposites of Ferrites with TiO2, SiO2 and Carbon Quantum Dots as Photocatalysts for Degradation of Organic Pollutants and Microbes Ferrites are important magnetic materials used in electronic devices. Nanocomposites of ferrites with TiO2, SiO2 and carbon quantum dots have gained recent interest due to their unique advantages, such as high chemical stability, surface-active sites, high specific surface area, non-toxicity, excellent optical properties, and tunable porosity. In the present review, general and adaptable coprecipitation, sol–gel, hydrothermal, solvothermal, and Stöber methods for the fabrication of nanocomposites are discussed. These materials offer the advantage of magnetic recovery and superior photocatalytic performance. The potential of nanocomposites to act as photocatalysts to eliminate organic pollutants and microbes from water is discussed. Mechanisms involved in these applications are also elaborated upon. The review provides a detailed study of recent applications and future perspectives of nanocomposites in sustainable water treatment. Nanocomposite ; Coprecipitation ; Materials science ; Photocatalysis ; Quantum dot ; Nanotechnology ; Hydrothermal circulation ; Degradation (telecommunications) ; Carbon quantum dots ; Carbon fibers ; Porosity ; Chemical engineering ; Chemistry ; Composite material ; Catalysis ; Organic chemistry ; Composite number Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Magnetic Properties and Synthesis of Ferrites
Authors: Jayden Sterling | Jennifer R. Baker | Adam McCluskey | Lenka Munoz
Source: Nature Communications (review, 2023-06-03)
Field: Chemistry — Organic Chemistry

Systematic literature review reveals suboptimal use of chemical probes in cell-based biomedical research Chemical probes have reached a prominent role in biomedical research, but their impact is governed by experimental design. To gain insight into the use of chemical probes, we conducted a systematic review of 662 publications, understood here as primary research articles, employing eight different chemical probes in cell-based research. We summarised (i) concentration(s) at which chemical probes were used in cell-based assays, (ii) inclusion of structurally matched target-inactive control compounds and (iii) orthogonal chemical probes. Here, we show that only 4% of analysed eligible publications used chemical probes within the recommended concentration range and included inactive compounds as well as orthogonal chemical probes. These findings indicate that the best practice with chemical probes is yet to be implemented in biomedical research. To achieve this, we propose 'the rule of two': At least two chemical probes (either orthogonal target-engaging probes, and/or a pair of a chemical probe and matched target-inactive compound) to be employed at recommended concentrations in every study. Chemical modification ; Chemical biology ; Chemical species ; Chemical compound ; Chemistry ; Chemical shift ; Computational biology ; Computer science ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Biology ; Biochemistry ; Organic chemistry Click Chemistry and Applications ; Computational Drug Discovery Methods ; RNA Interference and Gene Delivery
Authors: Sanjib Das | Moumita Saha | Lokesh Chandra Mahata | Arya China | Niloy Chatterjee | Krishna Das Saha
Source: ACS Omega (article, 2023-09-28)
Field: Materials Science — Materials Chemistry

Quercetin and 5-Fu Loaded Chitosan Nanoparticles Trigger Cell-Cycle Arrest and Induce Apoptosis in HCT116 Cells via Modulation of the p53/p21 Axis Nanoparticles (NPs) are encapsulating agents that exist in the nanometer range. They can be classified into different classes based on their properties, shapes, or sizes. Metal NPs, fullerenes, polymeric NPs, ceramic NPs, and luminescent nanoporous hybrid materials are only a few examples. This study explored the anticancer potential of quercetin and 5-fluorouracil-encapsulated chitosan nanoparticles (CS-5-FU-QCT NPs). The nanoparticles were prepared by ionic gelation, and their efficacy and mechanism of action were examined. CS-5-FU-QCT NPs were characterized using dynamic light scattering (DLS), atomic force microscopy (AFM), UV-visible spectroscopy, and Fourier transform infrared spectroscopy (FTIR); cytotoxicity was analyzed using an MTT assay. Cells were treated with CS-5-FU-QCT NPs and incubated for 12, 24, and 36 h, and apoptosis analysis (using Annexin V/FITC), cell-cycle analysis, Western blotting, and confocal microscopic analysis were performed. Biophysical analysis revealed that the CS-5-FU-QCT NPs fall in the range of 300-400 nm with a near-spherical shape. The i<i>n vitro</i> drug release profile indicates sustained release of drugs over a period of about 36 h. The cytotoxicity of CS-5-FU-QCT NPs was more prominent in HCT116 cells than in other cancer cells. This particular nanoformulation caused G0/G1 phase cell-cycle arrest in HCT116 cells and induced intracellular ROS generation, thereby causing apoptosis. It also downregulated Bcl2, cyclin D1, and Cdk4 and upregulated BAX, p53, and p21, causing cell-cycle arrest and apoptosis. In summary, CS-5-FU-QCT NPs hindered proliferation of HCT116 cells via ROS generation and altered the expression of key proteins in the p53/p21 axis and apoptotic machinery in a time-dependent manner. Cytotoxicity ; Apoptosis ; Chemistry ; Biophysics ; Cell cycle ; Annexin ; Cell cycle checkpoint ; MTT assay ; Nanoparticle ; Materials science ; In vitro ; Nanotechnology ; Biochemistry ; Biology Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Curcumin's Biomedical Applications
Authors: Yixin Zhang | Yuan Zhang | Yu Bian | Yajie Liu | Ren Ai | Yu Zhou | Du Shi | Xuesong Feng
Source: Journal of Pharmaceutical Analysis (review, 2023-04-01)
Field: Chemistry — Spectroscopy

Benzodiazepines in complex biological matrices: Recent updates on pretreatment and detection methods Benzodiazepines (BDZs) are used in clinics for anxiolysis, anticonvulsants, sedative hypnosis, and muscle relaxation. They have high consumptions worldwide because of their easy availability and potential addiction. They are often used for suicide or criminal practices such as abduction and drug-facilitated sexual assault. The pharmacological effects of using small doses of BDZs and their detections from complex biological matrices are challenging. Efficient pretreatment methods followed by accurate and sensitive detections are necessary. Herein, pretreatment methods for the extraction, enrichment, and preconcentration of BDZs as well as the strategies for their screening, identification, and quantitation developed in the past five years have been reviewed. Moreover, recent advances in various methods are summarized. Characteristics and advantages of each method are encompassed. Future directions of the pretreatment and detection methods for BDZs are also reviewed. Chemistry ; Identification (biology) Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development
Authors: Yang Gao | Phil S. Baran
Source: Angewandte Chemie International Edition (article, 2023-11-08)
Field: Chemistry — Organic Chemistry

Nickel‐Catalyzed Enantioselective Decarboxylative Acylation: Rapid, Modular Access to α‐Amino Ketones** A new approach to the enantiocontrolled synthesis of α-amino ketone derivatives is disclosed by employing a decarboxylative acylation strategy. Thus, when an acyl chloride and an α-amido-containing redox-active ester are exposed to a nickel catalyst, chiral ligand, and metal reductant, α-amido ketones are produced in good yield and high ee. The reaction exhibits broad substrate scope, can be easily scaled up, and is applied to dramatically simplify the synthesis of several known structures. Acylation ; Chemistry ; Enantioselective synthesis ; Ketone ; Catalysis ; Ligand (biochemistry) ; Nickel ; Yield (engineering) ; Combinatorial chemistry ; Organic chemistry ; Substrate (aquarium) ; Redox ; Materials science Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Asymmetric Synthesis and Catalysis
Authors: Jevrem Stojanović | Jovana Krmar | Biljana Otašević | Ana Protić
Source: Arhiv za farmaciju (article, 2023-01-01)
Field: Chemistry — Spectroscopy

Resource management in HPLC: Unveiling a green face of pharmaceutical analysis High-pressure liquid chromatography (HPLC) is a technique of paramount importance in the analysis of pharmaceuticals because of its ability to separate moderately polar to less polar compounds, such as drugs and related substances.High-pressure liquid chromatography (HPLC) is a technique of paramount importance in the analysis of pharmaceuticals because of its ability to separate moderately polar to less polar compounds, such as drugs and related substances. The concept of green analytical chemistry (GAC) aims to provide more environmentally friendly and safer analytical methods in terms of reagents, energy, and waste. One of the major challenges of GAC is to find an appropriate approach to evaluate the greenness of analytical methods. An extension of GAC, called white analytical chemistry (WAC), has been introduced to consider not only environmental friendliness, but also other aspects that contribute to the sustainability of methods, such as analytical and economic or practical efficiency. HPLC methods are intrinsically not green, due to the high consumption of toxic organic solvents and the resulting generation of large amounts of toxic waste. Fortunately, there are many approaches to overcome the non-green character of HPLC methods. In this article, various modifications of the HPLC methods that increase its environmental friendliness are presented, as well as the various tools used to evaluate environmental friendliness. In addition, the new concept of white analytical chemistry is presented. High-performance liquid chromatography ; Environmentally friendly ; Sustainability ; Chemistry ; Biochemical engineering ; Green chemistry ; High pressure ; Chromatography ; Organic chemistry ; Engineering Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Analytical chemistry methods development
Authors: Na Hu | Fangxue Hang | Kai Li | Ting Liao | Darryn Rackemann | Zhanying Zhang | Changrong Shi | Caifeng Xie
Source: Separation and Purification Technology (article, 2023-03-21)
Field: Chemistry — Inorganic Chemistry

Temperature-regulated formation of hierarchical pores and defective sites in MIL-121 for enhanced adsorption of cationic and anionic dyes Adsorption ; Endothermic process ; Cationic polymerization ; Linker ; Microporous material ; Chemistry ; Chemical engineering ; Exothermic reaction ; Porosity ; Thermal decomposition ; Langmuir adsorption model ; Metal-organic framework ; Polymer chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Advanced Nanomaterials in Catalysis
Authors: Hang Chen | Shahidul Asif | Kapildeb Dolui | Y. Wang | Jeyson Támara-Isaza | V. M. L. Durga Prasad Goli | Matthew P. Whalen | Xinhao Wang | Zhijie Chen | Huiqin Zhang | Kai Liu | Deep Jariwala | M. Benjamin Jungfleisch | Chitraleema Chakraborty | Andrew F. May | Michael A. McGuire | Branislav K. Nikolić | John Q. Xiao | Mark Ku
Source: ACS Applied Materials & Interfaces (article, 2023-01-05)
Field: Materials Science — Materials Chemistry

Above-Room-Temperature Ferromagnetism in Thin van der Waals Flakes of Cobalt-Substituted Fe<sub>5</sub>GeTe<sub>2</sub> Two-dimensional (2D) magnetic van der Waals materials provide a powerful platform for studying the fundamental physics of low-dimensional magnetism, engineering novel magnetic phases, and enabling thin and highly tunable spintronic devices. To realize high-quality and practical devices for such applications, there is a critical need for robust 2D magnets with ordering temperatures above room temperature that can be created via exfoliation. Here, the study of exfoliated flakes of cobalt-substituted Fe<sub>5</sub>GeTe<sub>2</sub> (CFGT) exhibiting magnetism above room temperature is reported. Via quantum magnetic imaging with nitrogen-vacancy centers in diamond, ferromagnetism at room temperature was observed in CFGT flakes as thin as 16 nm corresponding to 16 layers. This result expands the portfolio of thin room-temperature 2D magnet flakes exfoliated from robust single crystals that reach a thickness regime relevant to practical spintronic applications. The Curie temperature <i>T</i><sub>c</sub> of CFGT ranges from 310 K in the thinnest flake studied to 328 K in the bulk. To investigate the prospect of high-temperature monolayer ferromagnetism, Monte Carlo calculations were performed, which predicted a high value of <i>T</i><sub>c</sub> of ∼270 K in CFGT monolayers. Pathways toward further enhancing monolayer <i>T</i><sub>c</sub> are discussed. These results support CFGT as a promising platform for realizing high-quality room-temperature 2D magnet devices. Materials science ; Ferromagnetism ; Cobalt ; van der Waals force ; Condensed matter physics ; Crystallography ; Nanotechnology ; Metallurgy ; Molecule ; Quantum mechanics ; Physics 2D Materials and Applications ; Heusler alloys: electronic and magnetic properties ; Graphene research and applications