jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gina Ambrosio | Giovanni Drera | Giovanni Di Santo | L. Petaccia | Lakshya Daukiya | Anton Brown | Brandon E. Hirsch | Steven De Feyter | L. Sangaletti | Stefania Pagliara
Source: Scientific Reports (article, 2020-03-05)
Field: Materials Science — Materials Chemistry

Interface Chemistry of Graphene/Cu Grafted By 3,4,5-Tri-Methoxyphenyl Chemical reaction with diazonium molecules has revealed to be a powerful method for the surface chemical modification of graphite, carbon nanotubes and recently also of graphene. Graphene electronic structure modification using diazonium molecules is strongly influenced by graphene growth and by the supporting materials. Here, carrying on a detailed study of core levels and valence band photoemission measurements, we are able to reconstruct the interface chemistry of trimethoxybenzenediazonium-based molecules electrochemically grafted on graphene on copper. The band energy alignment at the molecule-graphene interface has been traced revealing the energy position of the HOMO band with respect to the Fermi level. Graphene ; Molecule ; Graphite ; Materials science ; Surface modification ; Nanotechnology ; Fermi level ; Chemical physics ; Fermi energy ; Valence (chemistry) ; Chemistry ; Physical chemistry ; Organic chemistry ; Physics ; Composite material Graphene research and applications ; Molecular Junctions and Nanostructures ; Surface Chemistry and Catalysis
Authors: Biswajit Sarkar | Narayanaswamy Jayaraman
Source: Frontiers in Chemistry (review, 2020-11-04)
Field: Chemistry — Organic Chemistry

Glycoconjugations of Biomolecules by Chemical Methods Bioconjugations under benign aqueous conditions have the most promise to covalently link carbohydrates onto chosen molecular and macromolecular scaffolds. Chemical methodologies relying on C-C and C-heteroatom bond formations are the methods of choice, coupled with the reaction conditions being under aqueous milieu. A number of methods, including metal-mediated, as well as metal-free azide-alkyne cyclo-addition, photocatalyzed thiol-ene reaction, amidation, reductive amination, disulfide bond formation, conjugate addition, nucleophilic addition to vinyl sulfones and vinyl sulfoxides, native chemical ligation, Staudinger ligation, olefin metathesis, and Suzuki-Miyaura cross coupling reactions have been developed, in efforts to conduct glycoconjugation of chosen molecular and biomolecular structures. Within these, many methods require pre-functionalization of the scaffolds, whereas methods that do not require such pre-functionalization continue to be few and far between. The compilation covers synthetic methodology development for carbohydrate conjugation onto biomolecular and biomacromolecular scaffolds. The importance of such glycoconjugations on the functional properties is also covered. Bioconjugation ; Chemistry ; Covalent bond ; Reductive amination ; Biomolecule ; Combinatorial chemistry ; Surface modification ; Carbohydrate chemistry ; Maleimide ; Coupling reaction ; Chemical modification ; Amination ; Organic chemistry ; Nucleophile ; Polymer chemistry Click Chemistry and Applications ; Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research
Authors: Joop A. Peters
Source: Progress in Nuclear Magnetic Resonance Spectroscopy (review, 2020-08-03)
Field: Materials Science — Materials Chemistry

Relaxivity of manganese ferrite nanoparticles Manganese ferrite nanoparticles are superparamagnetic and have very high saturation magnetization, which makes them candidates for application as MRI contrast agents. Because these nanoparticles are very effective enhancers of transverse relaxation, they are particularly suitable as negative (T<sub>2</sub>-weighted) contrast agents. The magnitude of the relaxivity of nanoparticulate Mn ferrites seems to be determined mainly by the method of preparation, their dimensions, and their saturation magnetization. Superparamagnetism ; Nanoparticle ; Materials science ; Manganese ; Saturation (graph theory) ; Nuclear magnetic resonance ; Ferrite (magnet) ; Magnetization ; Ferrite core ; Nanotechnology ; Metallurgy ; Physics ; Composite material ; Magnetic field ; Mathematics Magnetic Properties and Synthesis of Ferrites ; Characterization and Applications of Magnetic Nanoparticles ; Nanoparticle-Based Drug Delivery
Authors: Marco Dompé | Mehdi Vahdati | Froukje van Ligten | Francisco J. Cedano‐Serrano | Dominique Hourdet | Costantino Creton | Marco Zanetti | Pierangiola Bracco | Jasper van der Gucht | Thomas E. Kodger | Marleen Kamperman
Source: ACS Applied Polymer Materials (article, 2020-03-20)
Field: Materials Science — Surfaces, Coatings and Films

Enhancement of the Adhesive Properties by Optimizing the Water Content in PNIPAM-Functionalized Complex Coacervates Most commercially available soft tissue glues offer poor performance in the human body. We have developed an injectable adhesive whose setting mechanism is activated by a change in environmental factors, i.e., temperature and/or ionic strength. The material and setting process are inspired by the adhesive processing mechanism observed in natural maritime glues. Complex coacervation, a liquid–liquid phase separation between oppositely charged polyelectrolytes, is thought to play an important role in the processing. Complex coacervates are characterized by a high water content, which inevitably weakens the glue. Here, we aim to increase the adhesive performance by systematically tuning the water content. Among the several strategies here explored, the most effective one is the mechanical removal of water using an extruder, resulting in an increase of work of adhesion by 1 order of magnitude compared to the original formulation. Coacervate ; Adhesive ; Materials science ; Adhesion ; GLUE ; Polyelectrolyte ; Ionic strength ; Polymer ; Chemical engineering ; Nanotechnology ; Polymer science ; Composite material ; Chemistry ; Aqueous solution ; Organic chemistry ; Engineering ; Layer (electronics) Polymer Surface Interaction Studies ; Surgical Sutures and Adhesives ; Hydrogels: synthesis, properties, applications
Authors: Francisco Javier Valverde‐Muñoz | Maksym Seredyuk | M. Carmen Muñoz | Gábor Molnár | Yurii S. Bibik | José Antonio Real
Source: Angewandte Chemie International Edition (article, 2020-07-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Thermochromic Meltable Materials with Reverse Spin Transition Controlled by Chemical Design We report a series of meltable Fe<sup>II</sup> complexes, which, depending on the length of aliphatic chains, display abrupt forward low-spin to high-spin transition or unprecedented melting-triggered reverse high-spin to low-spin transition on temperature rise. The reverse spin transition is perfectly reproducible on thermal cycling and the obtained materials are easily processable in the form of thin film owing to their soft-matter nature. We found that the discovered approach represents a potentially generalizable new avenue to control both the location in temperature and the direction of the spin transition in meltable compounds. Thermochromism ; Spin (aerodynamics) ; Materials science ; Transition temperature ; Chemical physics ; Thin film ; Spin transition ; Nanotechnology ; Optoelectronics ; Chemical engineering ; Condensed matter physics ; Chemistry ; Thermodynamics ; Physics Magnetism in coordination complexes ; Porphyrin and Phthalocyanine Chemistry ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Rian D. Dewhurst | Marc‐André Légaré | Holger Braunschweig
Source: Communications Chemistry (article, 2020-09-16)
Field: Chemistry — Organic Chemistry

Towards the catalytic activation of inert small molecules by main-group ambiphiles The activation of very inert small molecules generally requires highly reactive activating species, but the high energy of these species makes their regeneration, and thus also catalytic turnover of the reaction, difficult to achieve. Here, the authors highlight the formidable challenge of overcoming the tradeoff between activating power and catalytic turnover in the context of main-group ambiphiles. Inert ; Catalysis ; Context (archaeology) ; Small molecule ; Chemistry ; Molecule ; Group (periodic table) ; Activation energy ; Inert gas ; Organic chemistry ; Biology ; Biochemistry Organoboron and organosilicon chemistry ; Catalytic Cross-Coupling Reactions ; Chemical Synthesis and Analysis
Authors: Priyankari Bhattacharya | Kasturi Chatterjee | Snehasikta Swarnakar | Sathi Banerjee
Source: Advanced Nano Research (article, 2020-07-05)
Field: Materials Science — Materials Chemistry

Green Synthesis of Zinc Oxide Nanoparticles via Algal Route and its Action on Cancerous Cells and Pathogenic Microbes Application of metal oxide nanoparticles for treatment of melanoma cells and microbes is being investigated. Zinc oxide nanoparticles (ZnO NPs) deserve special mention where particles cause destruction of melanoma cells with minimal damage to healthy cells. In the present study, pure phase ZnO NPs with particle size of 3.1 nm were synthesized by green route using algal extract. Skin melanoma (B16F10) cells were treated with synthesized ZnO NP and compared with commercial ZnO NPs and analysed for ED50 for cellular viability using 3% (w/v) of the doses. Sensitivity of B16F10 cells towards green synthesized ZnO NP was found to be more than commercial ZnO NPs. Results showed greater reduction in viability of cells exposed to green synthesized ZnO NPs and with increasing dose of the ZnO NPs, percentage viability of cells gradually reduced. 50% decrease in cellular viability (ED50) was obtained for green synthesized ZnO NP at 3% dose while commercial ZnO exhibited ED50 at 6% of doses. The ZnO NP also showed antimicrobial activity against Pseudomonas sp. and Staphylococcus sp. Zone of inhibition (ZOI) exhibited by Pseudomonas aeruginosa and Staphylococcus aureus for disc diffusion and well diffusion assay was around 10-22 mm and 9-12mm respectively. Zinc ; Viability assay ; Staphylococcus aureus ; Nanoparticle ; Nuclear chemistry ; Antimicrobial ; Chemistry ; ED50 ; Agar diffusion test ; Nanotechnology ; Bacteria ; Microbiology ; Materials science ; Biochemistry ; In vitro ; Biology ; Organic chemistry Nanoparticles: synthesis and applications ; Nanoplatforms for cancer theranostics ; Advanced Nanomaterials in Catalysis
Authors: Xiongqi Han | Jianpan Huang | Anthea To | Joseph H. C. Lai | Peng Xiao | EX Wu | Jiadi Xu | Kannie W. Y. Chan
Source: Theranostics (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

CEST MRI detectable liposomal hydrogels for multiparametric monitoring in the brain at 3T Adjuvant treatment using local drug delivery is applied in treating glioblastoma multiforme (GBM) after tumor resection. However, there are no non-invasive imaging techniques available for tracking the compositional changes of hydrogel-based drug treatment. <b>Methods</b>: We developed Chemical Exchange Saturation Transfer Magnetic Resonance Imaging (CEST MRI) detectable and injectable liposomal hydrogel to monitor these events <i>in vivo</i> at 3T clinical field. Mechanical attributes of these hydrogels and their <i>in vitro</i> and <i>in vivo</i> CEST imaging properties were systematically studied. <b>Results</b>: The MRI detectable hydrogels were capable of generating multiparametric readouts for monitoring specific components of the hydrogel matrix simultaneously and independently. Herein, we report, for the first time, CEST contrast at -3.4 ppm provides an estimated number of liposomes and CEST contrast at 5 ppm provides an estimated amount of encapsulated drug. CEST contrast decreased by 1.57% at 5 ppm, while the contrast at -3.4 ppm remained constant over 3 d <i>in vivo</i>, demonstrating different release kinetics of these components from the hydrogel matrix<i>.</i> Furthermore, histology analysis confirmed that the CEST contrast at -3.4 ppm was associated with liposome concentrations. <b>Conclusion</b>: This multiparametric CEST imaging of individual compositional changes in liposomal hydrogels, formulated with clinical-grade materials at 3T and described in this study, has the potential to facilitate the refinement of adjuvant treatment for GBM. Self-healing hydrogels ; Liposome ; In vivo ; Magnetic resonance imaging ; Drug delivery ; Biomedical engineering ; Multiparametric MRI ; Chemistry ; Materials science ; Medicine ; Radiology ; Cancer ; Nanotechnology Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; MRI in cancer diagnosis
Authors: Heng Liu | Moris S. Eisen
Source: Synthesis (article, 2020-01-02)
Field: Chemistry — Organic Chemistry

Organo-f-Complexes for Efficient and Selective Hydroborations Organo-f-complexes catalyzing small molecule transformations have been a hot topic in the past few years. Compared to other transformations, the hydroboration of C=X (X = C, N, O) unsaturated bonds serves as an important strategy to prepare organoborane derivatives, which are important intermediates in organic synthesis. This review outlines recent advances in organolanthanide and organoactinide complexes promoting the hydroboration of C=X containing substrates. After a brief introduction, three types of hydroboration will be presented: alkene hydroboration, carbonyl hydroboration, and imine and nitrile hydroborations. The catalytic performance, mechanism, and kinetic studies are discussed in detail, aiming to emphasize the catalytic differences between the diverse organo-f-catalysts. Additionally, challenges and future directions of this field are also presented. 1 Introduction 2 Alkene Hydroboration 3 Carbonyl Hydroboration 4 Imine and Nitrile Hydroboration 5 Conclusions and Outlook Hydroboration ; Chemistry ; Alkene ; Nitrile ; Imine ; Catalysis ; Organic chemistry ; Combinatorial chemistry Organoboron and organosilicon chemistry ; Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Reactions
Authors: Qijie Jin | Lei Ma | Wan Zhou | Yuesong Shen | Olivia Fernandez‐Delgado | Xiujun Li
Source: Chemical Science (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

Smart paper transformer: new insight for enhanced catalytic efficiency and reusability of noble metal nanocatalysts Although noble metal nanocatalysts show superior performance to conventional catalysts, they can be problematic when balancing catalytic efficiency and reusability. In order to address this dilemma, we developed a smart paper transformer (s-PAT) to support nanocatalysts, based on easy phase conversion between paper and pulp, for the first time. The pulp phase was used to maintain the high catalytic efficiency of the nanocatalysts and the transformation to paper enabled their high reusability. Herein, as an example of smart paper transformers, a novel chromatography paper-supported Au nanosponge (AuNS/pulp) catalyst was developed through a simple water-based preparation process for the successful reduction of <i>p</i>-nitrophenol to demonstrate the high catalytic efficiency and reusability of the noble metal nanocatalyst/pulp system. The composition, structure, and morphology of the AuNS/pulp catalyst were characterized by XRD, TGA, FE-SEM, ICP, TEM, FT-IR, and XPS. The AuNS/pulp catalyst was transformed into the pulp phase during the catalytic reaction and into the paper phase to recover the catalysts after use. Owing to this smart switching of physical morphology, the AuNS/pulp catalyst was dispersed more evenly in the solution. Therefore, it exhibited excellent catalytic performance for <i>p</i>-nitrophenol reduction. Under optimal conditions, the conversion rate of <i>p</i>-nitrophenol reached nearly 100% within 6 min and the <i>k</i> value of AuNS/pulp (0.0106 s<sup>-1</sup>) was more than twice that of a traditional chromatography paper-based catalyst (0.0048 s<sup>-1</sup>). Additionally, it exhibited outstanding reusability and could maintain its high catalytic efficiency even after fifteen recycling runs. Accordingly, the unique phase switching of this smart paper transformer enables Au nanosponge to transform into a highly efficient and cost-effective multifunctional catalyst. The paper transformer can support various nanocatalysts for a wide range of applications, thus providing a new insight into maintaining both high catalytic efficiency and reusability of nanocatalysts in the fields of environmental catalysis and nanomaterials. Reusability ; Nanomaterial-based catalyst ; Noble metal ; Catalysis ; Transformer ; Nanotechnology ; Materials science ; Computer science ; Chemistry ; Engineering ; Nanoparticle ; Electrical engineering ; Organic chemistry ; Operating system Nanomaterials for catalytic reactions ; Copper-based nanomaterials and applications ; Nanocluster Synthesis and Applications
Authors: Н. Н. Белов | Alexander Yu. Alentiev | Yulia G. Bogdanova | A. Yu. Vdovichenko | D. S. Pashkevich
Source: Polymers (review, 2020-11-28)
Field: Materials Science — Materials Chemistry

Direct Fluorination as Method of Improvement of Operational Properties of Polymeric Materials Direct fluorination of polymers is a widely utilized technique for chemical modification. Such introduction of fluorine into the chemical structure of polymeric materials leads to laminates with highly fluorinated surface layer. The physicochemical properties of this layer are similar to those of perfluorinated polymers that differ by a unique combination of chemical resistance, weak adhesion, low cohesion, and permittivity, often barrier properties, etc. Surface modification by elemental fluorine allows one to avoid laborious synthesis of perfluoropolymers and impart such properties to industrial polymeric materials. The current review is devoted to a detailed consideration of wetting by water, energy characteristics of surfaces, adhesion, mechanical and electrical properties of the polymers, and composites after the direct fluorination. Materials science ; Polymer ; Wetting ; Surface modification ; Fluorine ; Adhesion ; Surface energy ; Fluoropolymer ; Cohesion (chemistry) ; Composite material ; Adhesive ; Chemical engineering ; Layer (electronics) ; Organic chemistry ; Chemistry Silicone and Siloxane Chemistry ; Synthesis and properties of polymers ; Surface Modification and Superhydrophobicity
Authors: Aparajita Dasgupta | Yingjie Gao | Scott Broderick | E. Bruce Pitman | Krishna Rajan
Source: The Journal of Physical Chemistry C (article, 2020-05-14)
Field: Materials Science — Materials Chemistry

Machine Learning-Aided Identification of Single Atom Alloy Catalysts In metal catalytic design, there is a well-established linear scaling relationship between reaction and adsorption energies. However, owing to the challenges of performing experimental and/or computational experiments, there is a paucity of empirical data regarding these systems. In particular, there is little experimental evidence suggesting how the linear scaling law might be overcome in order to discover catalysts with more desirable properties. In this paper, we employ machine-learning techniques in order to predict reaction and adsorption energies for 300 hypothetical binary compounds. We then apply outlier detection methods to identify which of these predicted compounds do not follow the known scaling law. These outlier compounds, which would not have been identified through traditional design rules, are the most likely to have unexpected and potentially transformative catalytic behavior. Thus, this paper proposes a data-driven screening methodology to identify those metallic compounds (as a function of gaseous environment) which are most likely to have targeted catalytic behavior. Scaling ; Outlier ; Identification (biology) ; Catalysis ; Function (biology) ; Atom (system on chip) ; Adsorption ; Computer science ; Transformative learning ; Linear scale ; Artificial intelligence ; Materials science ; Machine learning ; Chemistry ; Mathematics ; Physical chemistry ; Psychology Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Electrocatalysts for Energy Conversion
Authors: Somesh Kr. Bhattacharya | Ryoji Sahara | Takayuki Narushima
Source: Oxidation of Metals (article, 2020-06-26)
Field: Materials Science — Materials Chemistry

Predicting the Parabolic Rate Constants of High-Temperature Oxidation of Ti Alloys Using Machine Learning Materials science ; Metallurgy ; Constant (computer programming) ; Thermodynamics ; Titanium alloy ; Alloy ; Computer science ; Physics Machine Learning in Materials Science ; Nuclear Materials and Properties ; Titanium Alloys Microstructure and Properties
Authors: Rongxin Xia | Sabre Kais
Source: Entropy (article, 2020-07-29)
Field: Materials Science — Materials Chemistry

Hybrid Quantum-Classical Neural Network for Calculating Ground State Energies of Molecules We present a hybrid quantum-classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum circuits and measurements. With unsupervised training, the neural network can generate electronic potential energy curves based on training at certain bond lengths. To demonstrate the power of the proposed new method, we present the results of using the quantum-classical hybrid neural network to calculate ground state potential energy curves of simple molecules such as H2, LiH, and BeH2. The results are very accurate and the approach could potentially be used to generate complex molecular potential energy surfaces. Artificial neural network ; Parameterized complexity ; Simple (philosophy) ; Energy (signal processing) ; Ground state ; Hybrid neural network ; Potential energy Machine Learning in Materials Science ; Advanced Physical and Chemical Molecular Interactions ; Quantum many-body systems
Authors: Fábio Baum | Tatiane Pretto | Ariadne Köche | Marcos J. L. Santos
Source: The Journal of Physical Chemistry C (article, 2020-10-22)
Field: Materials Science — Materials Chemistry

Machine Learning Tools to Predict Hot Injection Syntheses Outcomes for II–VI and IV–VI Quantum Dots In order to allow quantum dots with the desired physical and chemical properties, the fine control and prediction of size during chemical syntheses is a challenge that must be addressed. In this work, we applied machine learning algorithms, with information extracted from scientific papers, to identify the most important variables in the synthesis of CdSe, CdS, PbS, PbSe, and ZnSe quantum dots. From the random forest and gradient boosting machine algorithms, the most influential parameters on the final diameter of the quantum dots were the time of reaction, temperature, and metal precursors. Our models were applied to suggest the best reaction parameters for a desired quantum dot size. This methodology shall contribute to the quantum dot community to save time and money while reaching the proper material conditions for their applications. Quantum dot ; Boosting (machine learning) ; Quantum chemical ; Quantum ; Gradient boosting ; Computer science ; Work (physics) ; Nanotechnology ; Materials science ; Random forest ; Algorithm ; Chemistry ; Machine learning ; Physics ; Molecule ; Quantum mechanics ; Organic chemistry Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Machine Learning in Materials Science