jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Renshuai Zhang | Jiake Gao | Gaoxiang Zhao | Li-Man Zhou | Fandong Kong | Tao Jiang | Hongfei Jiang
Source: Nanoscale (review, 2022-12-07)
Field: Chemistry — Organic Chemistry

Tetrazine bioorthogonal chemistry makes nanotechnology a powerful toolbox for biological applications Bioorthogonal chemistry enables researchers to manipulate bioactive molecules in living systems. These highly selective and biocompatible reactions can be carried out in various complex environments. Over the past two decades, a considerable number of strides have been made to expand the capacities of bioorthogonal chemistry coupled with the aim to fine-tune present reactions for specific applications. The good points of bioorthogonal chemistry have pushed material chemists to integrate bioorthogonal chemistry with nanotechnologies to broaden the biological applications of nanomaterials. Notably, bioorthogonal nanotechnologies fundamentally rely on, more than half, according to our investigation, tetrazine bioorthogonal chemistry (TBC) to function as bioorthogonal handles to react with target agents owing to the extremely rapid kinetics and high selectivities of TBC. Its utilization in combination with nanotechnologies has led to developments in various areas of biomedicine, such as <i>in situ</i> drug activation and targeted delivery, bioimaging and biosensing, and the understanding of cell-biomolecule interactions. Given the fantastic past achievements and the rapid developments in tetrazine bioorthogonal technologies, the future is certainly very bright. Bioorthogonal chemistry ; Tetrazine ; Nanotechnology ; Biomolecule ; Chemistry ; Biocompatible material ; Toolbox ; Click chemistry ; Combinatorial chemistry ; Computer science ; Materials science ; Engineering ; Organic chemistry Click Chemistry and Applications ; Monoclonal and Polyclonal Antibodies Research ; Advanced Biosensing Techniques and Applications
Authors: Binbin Qian | Sasha Yang | Jianghao Zhang | Song Zhou | Barbara Etschmann | Cheng Liu | Baiqian Dai | J.D. Cashion | Yong Wang | Huanting Wang | Lian Zhang
Source: Fuel Processing Technology (article, 2022-04-07)
Field: Materials Science — Materials Chemistry

Waste to worth: A high-temperature water-gas shift magnetite catalyst with encapsulated core-shell structure from coal fly ash Water-gas shift reaction ; Catalysis ; Magnetite ; Hematite ; Chemical engineering ; Adsorption ; Chemistry ; Hydrothermal circulation ; Fly ash ; Inorganic chemistry ; Redox ; Leaching (pedology) ; Materials science ; Mineralogy ; Metallurgy ; Physical chemistry ; Organic chemistry Magnesium Oxide Properties and Applications ; Clay minerals and soil interactions ; Coal and Its By-products
Authors: Shaoling Song | Zheng Yang | Xuelin Wang | Yiyuan Bai | Sai Qin | Qi Li | Mingxiang Xu | Shijun Yuan | Qingyu Xu
Source: Journal of Superconductivity and Novel Magnetism (article, 2022-08-13)
Field: Materials Science — Materials Chemistry

Effect of Oxygen Vacancies on Ferromagnetism of Cu-Doped BaSnO3 Ferromagnetism ; Materials science ; Spintronics ; Doping ; Oxygen ; Magnetization ; Annealing (glass) ; Condensed matter physics ; Argon ; Magnetic semiconductor ; Ion ; Perovskite (structure) ; Magnetic field ; Optoelectronics ; Atomic physics ; Crystallography ; Chemistry ; Metallurgy Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Diamond and Carbon-based Materials Research
Authors: Guotao Yuan | Shitong Zhang | Zaixing Yang | Shunjie Wu | Huanjun Chen | Xin Tian | Si Cheng | Yue Pan | Ruhong Zhou
Source: Biomaterials Science (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Precisely modulated 2D PdCu alloy nanodendrites as highly active peroxidase mimics for the elimination of biofilms Pd-based nanomaterials are good candidates for antibacterial applications because of their high catalytic activity and good biocompatibility. Nonetheless, there is still much work to do to improve the catalytic activity of Pd nanomaterials as antibacterial agents, particularly for anti-biofilms. In this work, Cu was introduced into Pd to form a series of 2D PdCu alloy nanodendrites (PdCu NDs) as high-performance peroxidase mimics based on flexible control of compositions. Remarkably, catalytic kinetics show that the composition-dependent synergy in the PdCu NDs strongly enhances the peroxidase-like activity. The detailed theoretical study reveals that the tuning of the electrostatic adsorption and dissociative chemisorption of the H<sub>2</sub>O<sub>2</sub> molecule on PdCu ND surfaces by the precise introduction of Cu plays a key role in obtaining superior peroxidase-like catalytic activity. Significantly, the distinct peroxidase-like properties of the fine-tuned PdCu NDs endow them with excellent biofilm elimination capability <i>via</i> the generation of hydroxyl radicals. This work offers a great opportunity to design noble metal nanozymes with enhanced performance, which might advance the development of nanozymes as a new class of highly efficient antibacterial agents. Peroxidase ; Biofilm ; Alloy ; Chemistry ; Biophysics ; Enzyme ; Biochemistry ; Bacteria ; Biology ; Organic chemistry Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Dangli Gao | Peng Wang | Feng Gao | William Nguyen | Wei Chen
Source: Nanomaterials (article, 2022-06-13)
Field: Materials Science — Materials Chemistry

Tuning Multicolor Emission of Manganese-Activated Gallogermanate Nanophosphors by Regulating Mn Ions Occupying Sites for Multiple Anti-Counterfeiting Application The ability to manipulate the luminescent color, intensity and long lifetime of nanophosphors is important for anti-counterfeiting applications. Unfortunately, persistent luminescence materials with multimode luminescent features have rarely been reported, even though they are expected to be highly desirable in sophisticated anti-counterfeiting. Here, the luminescence properties of Zn<sub>3</sub>Ga<sub>2</sub>GeO<sub>8</sub>:Mn phosphors were tuned by using different preparation approaches, including a hydrothermal method and solid-state reaction approach combining with non-equivalent ion doping strategy. As a result, Mn-activated Zn<sub>3</sub>Ga<sub>2</sub>GeO<sub>8</sub> phosphors synthesized by a hydrothermal method demonstrate an enhanced red photoluminescence at 701 nm and a strong green luminescence with persistent luminescence and photostimulated luminescence at 540 nm. While Mn-activated Zn<sub>3</sub>Ga<sub>2</sub>GeO<sub>8</sub> phosphors synthesized by solid-state reactions combined with a hetero-valent doping approach only exhibit an enhanced single-band red emission. Keeping the synthetic method unchanged, the substitution of hetero-valent dopant ion Li<sup>+</sup> into different sites is valid for spectral fine-tuning. A spectral tuning mechanism is also proposed. Mn-activated Zn<sub>3</sub>Ga<sub>2</sub>GeO<sub>8</sub> phosphors synthesized by a hydrothermal approach with multimodal luminescence is especially suitable for multiple anti-counterfeiting, multicolor display and other potential applications. Phosphor ; Luminescence ; Materials science ; Dopant ; Hydrothermal circulation ; Photoluminescence ; Doping ; Manganese ; Ion ; Nanotechnology ; Optoelectronics ; Photochemistry ; Chemical engineering ; Chemistry ; Organic chemistry ; Metallurgy Luminescence Properties of Advanced Materials ; Advanced Photocatalysis Techniques ; Luminescence and Fluorescent Materials
Authors: Maotao Huang | Jianwen Zhang | Xianlan Ke | Shuai Gao | Dimeng Wu | Junying Chen | Yajun Weng
Source: RSC Advances (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

Stearic acid modified nano CuMOFs used as a nitric oxide carrier for prolonged nitric oxide release Nitric oxide (NO) shows high potential in the cardiovascular system with anticoagulant and antibacterial efficacy. Cu based metal organic frameworks with amino modification (CuMOFs) were found to have an extraordinary high NO loading, but at the expense of framework stability in ambient moisture. Nano CuMOFs was synthesized by hydrothermal method in this work, and treated with stearic acid (SA) creating a hydrophobic form. It was found that the structure of the particles was not affected after treatment with SA, and the treated CuMOFs had tunable hydrophobicity. Both CuMOFs and SA modified CuMOFs adsorbed NO with the reaction of the amino group and NO to form a NONOate. SA modification enhanced stability of the CuMOFs in phosphate buffer solution (PBS, pH = 7.4), slowed down the interaction between the NO loading unit and H<sub>2</sub>O, and thus NO releasing was prolonged. The resulting NO-loaded CuMOFs inhibited platelet activation dramatically, prolonged the coagulation time and displayed excellent antibacterial properties. They could be envisioned as a good candidate for application in blood contacting implants. Nitric oxide ; Chemistry ; Stearic acid ; Nitric acid ; Oxide ; Adsorption ; Chemical engineering ; Nuclear chemistry ; Inorganic chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Dendrimers and Hyperbranched Polymers
Authors: Joshua Reyes-Morales | Benjamin T. Vanderkwaak | Jeffrey E. Dick
Source: Nanoscale (article, 2022-01-01)
Field: Chemistry — Electrochemistry

Enabling practical nanoparticle electrodeposition from aqueous nanodroplets The rapid rise of technology in the modern world has led to an increased demand for energy. Consequently, it is essential to increase the efficiency of current energy-producing systems due to the poor activity of their catalysts. Nanoparticles play a significant role in energy storage and conversion; however, electrodeposition of nanoparticles is difficult to achieve due to surface heterogeneities, nanoparticle diffusion layer overlap, and the inability to electrodeposit multi-metallic nanoparticles with stoichiometric control. These problems can be solved through nanodroplet-mediated electrodeposition, a technique where water nanodroplets are filled with metal salt precursors that form stable nanoparticles when they collide with a negatively-biased electrode. Further, this method has demonstrated control over nanoparticle size and morphology, displaying a wide variety of applications for the generation of materials with excellent catalytic properties. Historically, the cost of nanodroplet-mediated electrodeposition experimentation is prohibitive because practitioners use 0.1 M to 0.5 M tetrabutylammonium perchlorate (TBAP) dissolved in the oil phase (∼10 mL). Such high concentrations of electrolytes have been used to lower ohmic drop and provide ions to maintain charge balance during electrodeposition. Here, we show that supporting electrolyte is not necessary for the oil phase. In fact, one can use a suitable salt (such as lithium perchlorate) in the aqueous phase to achieve nanoparticle electrodeposition. This simple change, grounded in an understanding of ion transfer, drives down the cost per experiment by nearly three orders of magnitude, representing a necessary step forward in enabling practical nanoparticle electrodeposition from water nanodroplets. This approach is a promising procedure for future cost-effective energy conversion systems relying on electrocatalytic nanoparticles. Nanoparticle ; Electrolyte ; Materials science ; Nanotechnology ; Chemical engineering ; Aqueous solution ; Electrochemistry ; Phase (matter) ; Energy storage ; Catalysis ; Electrode ; Chemistry ; Organic chemistry Electrochemical Analysis and Applications ; Advanced battery technologies research ; Electrocatalysts for Energy Conversion
Authors: Sébastien Lassalle | Julien Petit | Rosalyn L. Falconer | Valentin Hérault | Erwann Jeanneau | Chloé Thieuleux | Clément Camp
Source: Organometallics (article, 2022-06-22)
Field: Chemistry — Organic Chemistry

Reactivity of Tantalum/Iridium and Hafnium/Iridium Alkyl Hydrides with Alkyl Lithium Reagents: Nucleophilic Addition, Alpha-H Abstraction, or Hydride Deprotonation? Cp*IrH4 reacts with Hf(Np)4 (Np = CH2C(CH3)3) to yield the heterobimetallic complex [Hf(Np)3(μ-H)3IrCp*], 2. Treatment of 2 with neopentyl lithium (NpLi) results in the nucleophilic addition of a neopentyl moiety onto the Hf center, restoring Hf(Np)4 and displacing the Cp*IrH3– iridate fragment. By contrast, treatment of the tantalum/iridium analogue [Ta(Np)3IrH2(Cp*)], 1, with NpLi triggers the α-hydrogen abstraction at a Ta–neopentyl moiety and leads to the formation of the alkylidene -ate complex [Li][{Ta(CHtBu)(Np)2}{IrH2Cp*}], 4. The benzylidene analogue [K][{Ta(CHPh)(Np)2}{IrH2Cp*}], 5, is obtained upon reacting 1 with benzyl potassium. An unusual vinyl oxo species, [{Li(THF)3}Ta(O)(Np)2{μ-C2H3}IrH(Cp*)], 6, is formed when the reaction of 1 with NpLi is carried out in tetrahydrofuran (THF) due to THF fragmentation. Chemistry ; Moiety ; Tetrahydrofuran ; Deprotonation ; Nucleophile ; Medicinal chemistry ; Iridium ; Tantalum ; Hydride ; Alkyl ; Reactivity (psychology) ; Lithium (medication) ; Stereochemistry ; Hydrogen ; Organic chemistry ; Catalysis Organometallic Complex Synthesis and Catalysis ; Synthetic Organic Chemistry Methods ; Coordination Chemistry and Organometallics
Authors: Sandra Jiménez‐Falcao | José M. Méndez‐Arriaga | Victoria García‐Almodóvar | Antonio A. Garcı́a-Valdivia | Santiago Gómez‐Ruiz
Source: Catalysts (article, 2022-12-23)
Field: Materials Science — Materials Chemistry

Gold Nanozymes: Smart Hybrids with Outstanding Applications Nanozymes are nanostructured artificial enzymes that have attracted great attention among researchers because of their ability to mimic relevant biological reactions carried out by their natural counterparts, but with the capability to overcome natural enzymes’ drawbacks such as low thermostability or narrow substrate scope. The promising enzyme-like properties of these systems make nanozymes excellent candidates for innovative solutions in different scientific fields such as analytical chemistry, catalysis or medicine. Thus, nanozymes with different type of activities are of special interest owing to their versatility since they can reproduce several biological reactions according to the substrates and the environmental conditions. In this context, gold-based nanozymes are a representative example of multifunctional structures that can perform a great number of enzyme-like activities. In addition, the combination of gold-based materials with structures of organic and inorganic chemical nature yields even more powerful hybrid nanozymes, which enhance their activity by providing improved features. This review will carry out a deep insight into gold-based nanozymes, revisiting not only the different type of biological enzymatic reactions that can be achieved with these kinds of systems, but also structural features of some of the most relevant hybrid gold-based nanozymes described in the literature. This literature review will also provide a representative picture of the potential of these structures to solve future technological challenges. Nanotechnology ; Biochemical engineering ; Context (archaeology) ; Scope (computer science) ; Computer science ; Chemistry ; Materials science ; Engineering ; Biology Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoparticles: synthesis and applications
Authors: Song Luo | Tongkun Wang | Long Qi | Geoffrey A. Tompsett | Michaël T. Timko | Scott M. Auerbach | Wei Fan
Source: Chemistry of Materials (article, 2022-02-07)
Field: Chemistry — Inorganic Chemistry

Titrating Controlled Defects into Si-LTA Zeolite Crystals Using Multiple Organic Structure-Directing Agents Controlling defects in zeolites is crucial for tuning their adsorption and catalytic properties. We have performed an integrated zeolite synthesis, spectroscopy, and density functional theory study to test the limit of F– as a charge-balancing agent that mitigates defects in siliceous zeolites. We focused on the synthesis of siliceous zeolite LTA at 150 °C with 1,2-dimethyl-3-(4-methylbenzyl) imidazolium as the primary organic structure-directing agent (OSDA) and tetramethyl ammonium (TMA) as the secondary OSDA. By varying the amount of TMA in the synthesis gel, positive charges were titrated into the resulting as-made Si-LTA. Surprisingly, we found that greater TMA concentration does not induce more F– to enter into the zeolite. 29Si solid-state MAS NMR, Raman spectroscopy, and density functional theory suggest that this system has surpassed its capacity for F– to balance OSDA charge, and additional positive charge is balanced by Si–O– framework defects. The number of defects in the as-made Si-LTA can be precisely titrated by the amount of TMA in the zeolite structures. For the Si-LTA synthesized without TMA, framework defects formed in the early stage of crystal growth were found to heal during later crystallization, leading to defect-free Si-LTA. However, for the Si-LTA synthesized with TMA, the defects formed in early stages do not heal. A DFT thermodynamic analysis explains that crowding of Si-LTA pores by TMA impedes defect healing; this prediction is corroborated by synthesis experiments at an elevated temperature (170 °C). These results indicate that F– can have a limited capacity to balance OSDA charge in zeolite synthesis, opening up a third route to zeolite synthesis intermediate between the fluoride and hydroxide routes. Zeolite ; Crystallization ; Materials science ; Chemical engineering ; Raman spectroscopy ; Density functional theory ; Adsorption ; Crystallography ; Catalysis ; Chemistry ; Physical chemistry ; Organic chemistry ; Computational chemistry Zeolite Catalysis and Synthesis ; Advanced NMR Techniques and Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Jörg Radnik | Xenia Knigge | Elina Andresen | Ute Resch‐Genger | David J. H. Cant | Alexander G. Shard | Charles A. Clifford
Source: Analytical and Bioanalytical Chemistry (review, 2022-04-26)
Field: Materials Science — Surfaces, Coatings and Films

Composition, thickness, and homogeneity of the coating of core–shell nanoparticles—possibilities, limits, and challenges of X-ray photoelectron spectroscopy Core-shell nanoparticles have attracted much attention in recent years due to their unique properties and their increasing importance in many technological and consumer products. However, the chemistry of nanoparticles is still rarely investigated in comparison to their size and morphology. In this review, the possibilities, limits, and challenges of X-ray photoelectron spectroscopy (XPS) for obtaining more insights into the composition, thickness, and homogeneity of nanoparticle coatings are discussed with four examples: CdSe/CdS quantum dots with a thick coating and a small core; NaYF<sub>4</sub>-based upconverting nanoparticles with a large Yb-doped core and a thin Er-doped coating; and two types of polymer nanoparticles with a poly(tetrafluoroethylene) core with either a poly(methyl methacrylate) or polystyrene coating. Different approaches for calculating the thickness of the coating are presented, like a simple numerical modelling or a more complex simulation of the photoelectron peaks. Additionally, modelling of the XPS background for the investigation of coating is discussed. Furthermore, the new possibilities to measure with varying excitation energies or with hard-energy X-ray sources (hard-energy X-ray photoelectron spectroscopy) are described. A discussion about the sources of uncertainty for the determination of the thickness of the coating completes this review. Graphical abstract. X-ray photoelectron spectroscopy ; Coating ; Nanoparticle ; Materials science ; Polystyrene ; Spectroscopy ; Polymer ; Thin film ; Analytical Chemistry (journal) ; Nanotechnology ; Chemical engineering ; Composite material ; Chemistry ; Physics ; Organic chemistry Electron and X-Ray Spectroscopy Techniques ; Advanced Photocatalysis Techniques ; Copper-based nanomaterials and applications
Authors: Irene Badía‐Domínguez | Sofia Canola | V. Hernández | Juan T. López Navarrete | J. C. Sancho-Garcı́a | Fabrizia Negri | M. Carmen Ruiz Delgado
Source: The Journal of Physical Chemistry Letters (article, 2022-06-23)
Field: Chemistry — Organic Chemistry

Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position In this study, a set of 10 positional indolocarbazole (ICz) isomers substituted with dicyanomethylene groups connected via <i>para</i> or <i>meta</i> positions are computationally investigated with the aim of exploring the efficiency of structural isomerism and substitution position in controlling their optical and electronic properties. Unrestricted density functional theory (DFT), a spin-flip time-dependent DFT approach, and the multireference CASSCF/NEVPT2 method have been applied to correlate the diradical character with the energetic trends (i.e., singlet-triplet energy gaps). In addition, the nucleus-independent chemical shift together with ACID plots and Raman intensity calculations were used to strengthen the relationship between the diradical character and (anti)aromaticity. Our study reveals that the substitution pattern and structural isomerism represent a very effective way to tune the diradical properties in ICz-based systems with <i>meta</i>-substituted systems with a V-shaped structure displaying the largest diradical character. Thus, this work contributes to the elucidation of the challenging chemical reactivity and physical properties of diradicaloid systems, guiding experimental chemists to produce new molecules with desirable properties. Diradical ; Substitution (logic) ; Character (mathematics) ; Position (finance) ; Chemistry ; Computer science ; Economics ; Mathematics ; Physics Synthesis and Properties of Aromatic Compounds ; Axial and Atropisomeric Chirality Synthesis ; Photochromic and Fluorescence Chemistry
Authors: Ellen Dautzenberg | Milena Lam | Tatiana Nikolaeva | Wouter M. J. Franssen | Barend van Lagen | Ilse P. A. M. Gerrits-Benneheij | Nikolay Kosinov | Guanna Li | Louis C. P. M. de Smet
Source: The Journal of Physical Chemistry C (article, 2022-11-24)
Field: Materials Science — Materials Chemistry

Tuning UV Absorption in Imine-Linked Covalent Organic Frameworks via Methylation Covalent organic frameworks (COFs) are porous materials with high surface areas, making them interesting for a large variety of applications including energy storage, gas separation, photocatalysis, and chemical sensing. Structural variation plays an important role in tuning COF properties. Next to the type of the building block core, bonding directionality, and linking chemistry, substitution of building blocks provides another level of synthetic control. Thorough characterization and comparison of various substitution patterns is relevant for the molecular engineering of COFs via rational design. To this end, we have systematically synthesized and characterized multiple combinations of several methylated and non-methylated building blocks to obtain a series of imine-based COFs. This includes the experimental assignment of the COF structure by solid-state NMR. By comparing the properties of all COFs, the following trends were found: (1) upon methylation of the aldehyde nodes, COFs show increased Brunauer-Emmett-Teller surface areas, reduced pore collapse, blue-shifted absorbance spectra, and ∼0.2 eV increases in their optical band gaps. (2) COFs with dimethylated amine linkers show a lower porosity. (3) In tetramethylated amine linkers, the COF porosity even further decreases, the absorbance spectra are clearly red-shifted, and smaller optical band gaps are obtained. Our study shows that methyl substitution patterns on COF building blocks are a handle to control the UV absorbance of the resulting frameworks. Absorbance ; Covalent bond ; Imine ; Absorption (acoustics) ; Porosity ; Amine gas treating ; Aldehyde ; Chemistry ; Materials science ; Chemical engineering ; Combinatorial chemistry ; Photochemistry ; Organic chemistry ; Catalysis ; Composite material Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials