jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shihao Zhang | Anqi Lin | Ziwei Tao | Yingying Fu | Lan Xiao | Guomo Ruan | Yulin Li
Source: Chemistry - An Asian Journal (review, 2022-07-31)
Field: Materials Science — Biomaterials

Microsphere‐containing Hydrogel Scaffolds for Tissue Engineering Key Laboratory for Ultrafine Materials of Ministry of Education Centre for Biomedical Technologies Current tissue engineering technology aims to achieve the regeneration of human tissues, which integrates the key factors such as scaffolds, cells and biomolecules. Among these key factors, the development of high-performance scaffolds is the basis for the success of tissue engineering strategies. In the past decades, hydrogel scaffolds have been developed rapidly and widely used in biomedical field, however, their drawbacks have also been revealed, which shows that a single hydrogel scaffold cannot meet the excellent performance required in the field of tissue engineering. Recently, microspheres have been further engineered to fabricate structurally and functionally reliable artificial three-dimensional scaffolds of desired shape with enhanced specific biological functions. Therefore, the effective combination of hydrogel and microspheres can facilitate the development of high-performance scaffolds for tissue engineering and further fine-tuning the composite structure, which is expected to solve the dilemma faced by a single scaffold. In this review paper, we systematically summurized the type and preparation method for synthesis of hydrogel and microsphere materials commonly used in developing microsphere-containing hydrogel scaffolds. We then reviewed the broad application of these hybrid scaffolds in various fields of tissue engineering, followed by a summary and perspective on future directions. Tissue engineering ; Microsphere ; Self-healing hydrogels ; Biomedical engineering ; Scaffold ; Materials science ; Chemical engineering ; Polymer chemistry ; Engineering Electrospun Nanofibers in Biomedical Applications ; Hydrogels: synthesis, properties, applications ; 3D Printing in Biomedical Research
Authors: Lunjie Wu | Jianhong An | Xiaoran Jing | Chun‐Chi Chen | Longhai Dai | Yan Xu | Weidong Liu | Rey‐Ting Guo | Yao Nie
Source: ACS Catalysis (article, 2022-09-08)
Field: Chemistry — Inorganic Chemistry

Molecular Insights into the Regioselectivity of the Fe(II)/2-Ketoglutarate-Dependent Dioxygenase-Catalyzed C–H Hydroxylation of Amino Acids l-Isoleucine dioxygenase (IDO) directly catalyzes the C–H bond hydroxylation of several hydrophobic aliphatic amino acids. However, the ambiguous selectivity of IDO prevents its application in chiral hydroxy amino acid production. The hydroxylation of l-norleucine by IDO, which produces 4-hydroxynorleucine and 5-hydroxynorleucine with obvious regioselectivity, was used to investigate the mechanism of IDO regioselectivity. Along with computational structural analysis and high-throughput screening, the IDO structure revealed single-site variants (T244A, T244G, and T244S) with enhanced regioselectivity; for example, the 4-hydroxynorleucine purity in regioisomeric products increased from 78.9% (by wild-type IDO) to 95.1%, 96.6%, and 95.3%, respectively. Molecular dynamics simulations showed that mutating T244 into smaller amino acids fine-tuned the substrate binding pose. For asymmetric catalysis requiring precise positioning, this change expanded the most frequent distances between the substrate C4 or C5 and Fe2+, giving a maximum 4-hydroxynorleucine purity of 96.6%. We improved the understanding of the regioselectivity of Fe(II)/2-ketoglutarate-dependent dioxygenases and provide a route for diversifying C–H hydroxylation-based active compounds. Regioselectivity ; Hydroxylation ; Dioxygenase ; Chemistry ; Stereochemistry ; Catalysis ; Amino acid ; Selectivity ; Substrate (aquarium) ; Norleucine ; Stereoisomerism ; Combinatorial chemistry ; Enzyme ; Organic chemistry ; Biochemistry ; Leucine ; Biology Metal-Catalyzed Oxygenation Mechanisms ; Synthesis and Catalytic Reactions ; Pharmacogenetics and Drug Metabolism
Authors: İshak Afşin Kari̇per | Satiye Korkmaz | Ceren Karaman | Onur Karaman
Source: Fuel (article, 2022-05-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High energy supercapacitors based on functionalized carbon nanotubes: Effect of atomic oxygen doping via various radiation sources Supercapacitor ; Carbon nanotube ; Materials science ; Irradiation ; Raman spectroscopy ; Capacitance ; Cyclic voltammetry ; Scanning electron microscope ; Oxygen ; Chemical engineering ; Nanotechnology ; Energy storage ; Electrochemistry ; Analytical Chemistry (journal) ; Power density ; Electrode ; Chemistry ; Composite material ; Optics ; Organic chemistry ; Physical chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Katarzyna Rogacz | Maria Brzozowska | Sebastian Baś | Katarzyna Kurpiewska | Dawid Pinkowicz
Source: Inorganic Chemistry (article, 2022-10-05)
Field: Materials Science — Materials Chemistry

Low-Coordinate Erbium(III) Single-Molecule Magnets with Photochromic Behavior The structures and magnetic properties of photoresponsive magnets can be controlled or fine-tuned by visible light irradiation, which makes them appealing as candidates for ternary memory devices: photochromic and photomagnetic at the same time. One of the strategies for photoresponsive magnetic systems is the use of photochromic/photoswitchable molecules coordinated to paramagnetic metal centers to indirectly influence their magnetic properties. Herein, we present two erbium(III)-based coordination systems: a trinuclear molecule {[Er<sup>III</sup>(BHT)<sub>3</sub>]<sub>3</sub>(dtepy)<sub>2</sub>}<sup>.</sup>4C<sub>5</sub>H<sub>12</sub> (<b>1</b>) and a 1D coordination chain {[Er<sup>III</sup>(BHT)<sub>3</sub>(azopy)}<sub><i>n</i></sub>·2C<sub>5</sub>H<sub>12</sub> (<b>2</b>), where the bridging photochromic ligands belong to the class of diarylethenes: 1,2-bis((2-methyl-5-pyridyl)thie-3-yl)perfluorocyclopentene (dtepy) and 4,4'-azopyridine (azopy), respectively (BHT = 2,6-di-<i>tert</i>-butyl-4-methylphenolate). Both compounds show slow dynamics of magnetization, typical for single-molecule magnets (SMMs) as revealed by alternating current (AC) magnetic susceptibility measurements. The trinuclear compound <b>1</b> also shows an immediate color change from yellow to dark blue in response to near-UV irradiation. Such behavior is typical for the photoisomerization of the open form of the ligand into its closed form. The color change can be reversed by exposing the closed form to visible light. The chain-like compound <b>2</b>, on the other hand, does not show significant signs of the expected <i>trans</i>-<i>cis</i> photoisomerization of the azopyridine in response to UV irradiation and does not appear to show photoswitching behavior. Photochromism ; Photoisomerization ; Chemistry ; Photochemistry ; Molecule ; Irradiation ; Ternary operation ; Molecular switch ; Paramagnetism ; Isomerization ; Organic chemistry ; Catalysis ; Condensed matter physics Photochromic and Fluorescence Chemistry ; Magnetism in coordination complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: Alexia Tialiou | Jia Min Chin | Bernhard K. Keppler | Michael R. Reithofer
Source: Biomedicines (review, 2022-06-15)
Field: Chemistry — Organic Chemistry

Current Developments of N-Heterocyclic Carbene Au(I)/Au(III) Complexes toward Cancer Treatment Since their first discovery, <i>N</i>-heterocyclic carbenes have had a significant impact on organometallic chemistry. Due to their nature as strong σ-donor and π-acceptor ligands, they are exceptionally well suited to stabilize Au(I) and Au(III) complexes in biological environments. Over the last decade, the development of rationally designed NHCAu(I/III) complexes to specifically target DNA has led to a new "gold rush" in bioinorganic chemistry. This review aims to summarize the latest advances of NHCAu(I/III) complexes that are able to interact with DNA. Furthermore, the latest advancements on acyclic diamino carbene gold complexes with anticancer activity are presented as these typically overlooked NHC alternatives offer great additional design possibilities in the toolbox of carbene-stabilized gold complexes for targeted therapy. Carbene ; Bioinorganic chemistry ; Combinatorial chemistry ; Chemistry ; Nanotechnology ; Cancer therapy ; Stereochemistry ; Cancer ; Organic chemistry ; Materials science ; Biology ; Catalysis ; Genetics N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Synthetic Organic Chemistry Methods ; Catalytic Cross-Coupling Reactions
Authors: Supriya Atta | Tongchatra Watcharawittayakul | Tuan Vo‐Dinh
Source: The Analyst (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultra-high SERS detection of consumable coloring agents using plasmonic gold nanostars with high aspect-ratio spikes Solution-based SERS detection by using a portable Raman instrument has emerged as an important tool due to its simplicity, and flexibility for rapid and on-site screening of analyte molecules. However, this method has several shortcomings, including poor sensitivity especially for weak-affinity analyte molecules, where there is no close contact between the plasmonic metal surface and analyte molecule. Examples of weak-affinity molecules include pigment molecules that are commonly used as a consumable coloring agent, such as allura red (AR), and sunset yellow (SY). As high consumption of colorant agents has been shown to cause adverse effects on human health, there is a strong need to develop a simple and practical sensing system with high sensitivity for these agents. Here we present a novel, highly sensitive solution-based SERS detection method for AR, and SY by using CTAC capped gold nanostars (GNS) having different aspect ratios (GNS-2, GNS-4, and GNS-5) without utilizing any aggregating agents which can enhance SERS signal however it reduces batch to batch reproducibility. The influence of the aspect ratio of GNS on SERS properties was investigated. We have achieved a limit of detection (LOD) of AR and SY as low as 0.5 and 1 ppb, respectively by using GNS-5 with the advantages of minimal sample preparation by just mixing the analyte solution into a well plate containing GNS solution. In addition, excellent colloidal stability and reproducibility have further enhanced the applicability in real-world samples. Overall, our results evidence that the solution-based SERS detection platform using high aspect-ratio GNS can be applied for practical application to detect pigment molecules in real samples with satisfactory results. Analyte ; Detection limit ; Reproducibility ; Plasmon ; Nanotechnology ; Materials science ; Colloidal gold ; Molecule ; Flexibility (engineering) ; Nanoparticle ; Chemistry ; Chromatography ; Optoelectronics Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques
Authors: Md Arifuzzaman | Ishani Bose | Foroogh Bahrami | Yan Zhao
Source: Chem Catalysis (article, 2022-07-15)
Field: Chemistry — Analytical Chemistry

Imprinted polymeric nanoparticles as artificial enzymes for ester hydrolysis at room temperature and pH 7 Hydrolysis ; Catalysis ; Chemistry ; Enzyme ; Selectivity ; Substrate (aquarium) ; Nanoparticle ; Alkyl ; Organic chemistry ; Artificial enzyme ; Ester hydrolysis ; Materials science ; Nanotechnology ; Biology Analytical chemistry methods development ; Enzyme Catalysis and Immobilization ; Electrochemical sensors and biosensors
Authors: Cristianne J.F. Rijcken | Federica De Lorenzi | Ilaria Biancacci | Rob Hanssen | Mariëlle Thewissen | Qizhi Hu | Florence Atrafi | Rob M. J. Liskamp | Ron H.J. Mathijssen | Iris H.C. Miedema | C. Willemien Menke‐van der Houven van Oordt | Guus A.M.S. van Dongen | Daniëlle J. Vugts | Matt Timmers | Wim E. Hennink | Twan Lammers
Source: Advanced Drug Delivery Reviews (review, 2022-11-04)
Field: Materials Science — Biomaterials

Design, development and clinical translation of CriPec®-based core-crosslinked polymeric micelles Biodistribution ; Pharmacokinetics ; Docetaxel ; Micelle ; Amphiphile ; Pharmacology ; Chemistry ; Drug ; Drug delivery ; Cancer ; Medicine ; Biochemistry ; Polymer ; Copolymer ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Radiopharmaceutical Chemistry and Applications
Authors: Jabadurai Jayapaul | Sanna Komulainen | Владимир В. Живонитко | Jiří Mareš | Chandan Giri | Kari Rissanen | Perttu Lantto | Ville‐Veikko Telkki | Leif Schröder
Source: Nature Communications (article, 2022-03-31)
Field: Chemistry — Spectroscopy

Hyper-CEST NMR of metal organic polyhedral cages reveals hidden diastereomers with diverse guest exchange kinetics Guest capture and release are important properties of self-assembling nanostructures. Over time, a significant fraction of guests might engage in short-lived states with different symmetry and stereoselectivity and transit frequently between multiple environments, thereby escaping common spectroscopy techniques. Here, we investigate the cavity of an iron-based metal organic polyhedron (Fe-MOP) using spin-hyperpolarized <sup>129</sup>Xe Chemical Exchange Saturation Transfer (hyper-CEST) NMR. We report strong signals unknown from previous studies that persist under different perturbations. On-the-fly delivery of hyperpolarized gas yields CEST signatures that reflect different Xe exchange kinetics from multiple environments. Dilute pools with ~ 10<sup>4</sup>-fold lower spin numbers than reported for directly detected hyperpolarized nuclei are readily detected due to efficient guest turnover. The system is further probed by instantaneous and medium timescale perturbations. Computational modeling indicates that these signals originate likely from Xe bound to three Fe-MOP diastereomers (T, C<sub>3</sub>, S<sub>4</sub>). The symmetry thus induces steric effects with aperture size changes that tunes selective spin manipulation as it is employed in CEST MRI agents and, potentially, impacts other processes occurring on the millisecond time scale. Diastereomer ; Chemistry ; Kinetics ; Magnetization transfer ; Steric effects ; Nuclear magnetic resonance spectroscopy ; Chemical physics ; Saturation (graph theory) ; Metal ; Nuclear magnetic resonance ; Physics ; Stereochemistry ; Magnetic resonance imaging Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Magnetism in coordination complexes
Authors: Mojgan Hashemzehi | Beko Mesic | Björn Sjöstrand | Muhammad Naqvi
Source: BioResources (review, 2022-04-08)
Field: Materials Science — Biomaterials

A comprehensive review of nanocellulose modification and applications in papermaking and packaging: Challenges, technical solutions, and perspectives The increasing usage of petroleum-based compounds has prompted numerous environmental concerns. Consequently, there has been a steady rise in research on the synthesis of useful materials from natural sources. Paper technologists are seeking environmentally acceptable dry end and wet end additives. Among the bio-based resources available, nanocellulose is a popular sustainable nanomaterial additive in the paper industry because of its high strength, high oxygen barrier performance, low density, great mechanical properties, and biocompatibility. NC’s extensive hydroxyl groups provide a unique possibility to dramatically modify the hydrophilicity and charge of the surface in order to improve their potential applications in the paper industry. The current paper reviews two series of surface modifications, each with various subcategories, depending on why modified nanocellulose is added in the paper production: to improve barrier properties or to improve mechanical properties of packaging materials. The methods presented in this study use the minimum amount of chemically hazardous solvents to have the least impact on the environment. This review focuses on modifications of nanocellulose and their subsequent application in the papermaking. The knowledge and the discussion presented in this review will form a literature source for future use by various stakeholders and the sustainable paper manufacturers. Nanocellulose ; Papermaking ; Hazardous waste ; Surface modification ; Materials science ; Nanotechnology ; Biochemical engineering ; Process engineering ; Waste management ; Engineering ; Cellulose ; Composite material ; Mechanical engineering ; Chemical engineering Advanced Cellulose Research Studies ; Material Properties and Processing ; Lignin and Wood Chemistry
Authors: José M. Pereira | Daniel Tezze | Iris Niehues | Yaiza Asensio | Haozhe Yang | Lars Mester | Shu Chen | Fèlix Casanova | Alexander M. Bittner | Maider Ormaza | Frederik Schiller | Beatriz Martín‐García | Rainer Hillenbrand | Luis E. Hueso | Marco Gobbi
Source: Advanced Functional Materials (article, 2022-10-18)
Field: Materials Science — Materials Chemistry

Percolating Superconductivity in Air‐Stable Organic‐Ion Intercalated MoS<sub>2</sub> Abstract When doped into a certain range of charge carrier concentrations, MoS 2 departs from its pristine semiconducting character to become a strongly correlated material characterized by exotic phenomena such as charge density waves or superconductivity. However, the required doping levels are typically achieved using ionic‐liquid gating or air‐sensitive alkali‐ion intercalation, which are not compatible with standard device fabrication processes. Here, the emergence of superconductivity and a charge density wave phase in air‐stable organic cation intercalated MoS 2 crystals are reported. By selecting two different molecular guests, it is shown that these correlated electronic phases depend dramatically on the intercalated cation, demonstrating the potential of organic ion intercalation to finely tune the properties of 2D materials. Moreover, it is found that a fully developed zero‐resistance state is not reached in few‐nm‐thick flakes, indicating the presence of 3D superconductive paths that are severed by the mechanical exfoliation. This behavior is ascribed to an inhomogeneous charge carrier distribution, which is probed at the nanoscale using scanning near‐field optical microscopy. The results establish organic‐ion intercalated MoS 2 as a platform to study the emergence and modulation of correlated electronic phases. Intercalation (chemistry) ; Materials science ; Exfoliation joint ; Superconductivity ; Chemical physics ; Doping ; Ion ; Charge density ; Ionic bonding ; Phase (matter) ; Charge carrier ; Nanoscopic scale ; Condensed matter physics ; Nanotechnology ; Optoelectronics ; Graphene ; Inorganic chemistry ; Chemistry 2D Materials and Applications ; Nanowire Synthesis and Applications ; Graphene research and applications
Authors: Rishi E. Kumar | Armi Tiihonen | Shijing Sun | David P. Fenning | Zhe Liu | Tonio Buonassisi
Source: Matter (article, 2022-05-01)
Field: Materials Science — Materials Chemistry

Opportunities for machine learning to accelerate halide-perovskite commercialization and scale-up Commercialization ; Inference ; Machine learning ; Computer science ; Data science ; Scale (ratio) ; Process (computing) ; Artificial intelligence ; Halide ; Baseline (sea) ; Perovskite (structure) ; Process management ; Knowledge management ; Business ; Engineering ; Political science ; Marketing Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Perovskite Materials and Applications
Authors: Kyungtae Lee | Mukil V. Ayyasamy | Yangfeng Ji | Prasanna V. Balachandran
Source: Scientific Reports (article, 2022-07-08)
Field: Materials Science — Materials Chemistry

A comparison of explainable artificial intelligence methods in the phase classification of multi-principal element alloys We demonstrate the capabilities of two model-agnostic local post-hoc model interpretability methods, namely breakDown (BD) and shapley (SHAP), to explain the predictions of a black-box classification learning model that establishes a quantitative relationship between chemical composition and multi-principal element alloys (MPEA) phase formation. We trained an ensemble of support vector machines using a dataset with 1,821 instances, 12 features with low pair-wise correlation, and seven phase labels. Feature contributions to the model prediction are computed by BD and SHAP for each composition. The resulting BD and SHAP transformed data are then used as inputs to identify similar composition groups using k-means clustering. Explanation-of-clusters by features reveal that the results from SHAP agree more closely with the literature. Visualization of compositions within a cluster using Ceteris-Paribus (CP) profile plots show the functional dependencies between the feature values and predicted response. Despite the differences between BD and SHAP in variable attribution, only minor changes were observed in the CP profile plots. Explanation-of-clusters by examples show that the clusters that share a common phase label contain similar compositions, which clarifies the similar-looking CP profile trends. Two plausible reasons are identified to describe this observation: (1) In the limits of a dataset with independent and non-interacting features, BD and SHAP show promise in recognizing MPEA composition clusters with similar phase labels. (2) There is more than one explanation for the MPEA phase formation rules with respect to the set of features considered in this work. Interpretability ; Principal component analysis ; Artificial intelligence ; Feature (linguistics) ; Computer science ; Cluster analysis ; Pattern recognition (psychology) ; Set (abstract data type) ; Cluster (spacecraft) ; Phase (matter) ; Support vector machine ; Transformation (genetics) ; Cheminformatics ; Machine learning ; Chemistry Machine Learning in Materials Science ; Hydrogen embrittlement and corrosion behaviors in metals ; X-ray Diffraction in Crystallography
Authors: Puck van Gerwen | Alberto Fabrizio | Matthew D. Wodrich | Clémence Corminbœuf
Source: Machine Learning Science and Technology (article, 2022-09-02)
Field: Materials Science — Materials Chemistry

Physics-based representations for machine learning properties of chemical reactions Abstract Physics-based representations constructed using only atomic positions and nuclear charges (also known as quantum machine learning, QML) allow for the reliable and efficient inference of molecular properties from training data. Chemistry is a science rooted in chemical reactions, naturally involving multiple molecular species. Here, we extend QML’s capabilities to include the prediction of reaction properties by defining reaction representations : representations taking as input multiple molecules participating in a reaction, each represented by their corresponding atomic charges and three-dimensional coordinates. Several reaction representations are constructed from established molecular ones and benchmarked on four datasets representative of thermodynamic or kinetic reaction properties. One of these, the Hydroform-22-TS dataset (2350 energy barriers), is introduced as part of this work. The relevant ingredients for a high-performing reaction representation are extracted and used to construct the Bond-Based Reaction Representation ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msup> <mml:mi>B</mml:mi> <mml:mn>2</mml:mn> </mml:msup> <mml:msup> <mml:mi>R</mml:mi> <mml:mn>2</mml:mn> </mml:msup> </mml:math> ) for the prediction of quantum-chemical properties of chemical reactions. Finally, variations of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msup> <mml:mi>B</mml:mi> <mml:mn>2</mml:mn> </mml:msup> <mml:msup> <mml:mi>R</mml:mi> <mml:mn>2</mml:mn> </mml:msup> </mml:math> with varying representation size vs. performance are provided. Algorithm ; Representation (politics) ; Computer science ; Artificial intelligence ; Machine learning Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics