jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhi Zou | Indrek Kalvet | Boris Lozhkin | E. Matthew Morris | Kailin Zhang | Dongping Chen | M. Ernst | Xiang Zhang | David Baker | Thomas R. Ward
Source: Nature Catalysis (article, 2025-11-03)
Field: Chemistry — Organic Chemistry

De novo design and evolution of an artificial metathase for cytoplasmic olefin metathesis Artificial metalloenzymes present a promising avenue for abiotic catalysis within living systems. However, their in vivo application is currently limited by critical challenges, particularly in selecting suitable protein scaffolds capable of binding abiotic cofactors and maintaining catalytic activity in complex media. Here we address these limitations by introducing an artificial metathase-an artificial metalloenzyme designed for ring-closing metathesis-for whole-cell biocatalysis. Our approach integrates a tailored metal cofactor into a hyper-stable, de novo-designed protein. By combining computational design with genetic optimization, a binding affinity (<i>K</i> <sub>D</sub> ≤ 0.2 μM) between the protein scaffold and cofactor is achieved through supramolecular anchoring. Directed evolution of the artificial metathase yielded variants exhibiting excellent catalytic performance (turnover number ≥1,000) and biocompatibility. This work represents a pronounced leap in the de novo design and in cellulo engineering of artificial metalloenzymes, paving the way for abiological catalysis in living systems. Cofactor ; Olefin metathesis ; Protein design ; Catalysis ; Directed evolution ; Protein engineering ; Synthetic biology ; Living systems Cyclopropane Reaction Mechanisms ; Metalloenzymes and iron-sulfur proteins ; Synthetic Organic Chemistry Methods
Authors: Sena E. Adjovi | Mónica Calatayud | Lourdes Gracia
Source: Nanomaterials (article, 2025-08-29)
Field: Materials Science — Materials Chemistry

Computational Study of ZnO Surface Catalysis: Adsorption of H2O or/and O2 as a Pathway to ROS Formation Reactive oxygen species (ROS) play a central role in photocatalytic processes relevant to environmental remediation and clean energy. This work focused on the computational investigation of ZnO surface reactivity toward H<sub>2</sub>O and O<sub>2</sub> adsorption, as a preliminary step in understanding ROS generation pathways. Surface stability and adsorption energies for isolated and co-adsorbed H<sub>2</sub>O and O<sub>2</sub> molecules on different ZnO surfaces (both in their pristine form and with oxygen vacancies) were evaluated using DFT calculations at the PBE-D3 level under various surface coverages. The introduction of vacancies on the pristine (001) and (100) surfaces enhanced O<sub>2</sub> binding, particularly in inclined configurations at the defect sites, with the adsorption energies reaching -2.63 eV and -2.04 eV, respectively. However, the (110) surface showed very strong H<sub>2</sub>O binding, but weak O<sub>2</sub> adsorption, which only modestly improved with vacancies. Co-adsorption of H<sub>2</sub>O and O<sub>2</sub> exhibited synergistic stabilization, especially on the (001) and (100) surfaces, where ROS were formed through proton transfers either between adsorbed H<sub>2</sub>O and O<sub>2</sub> or between H<sub>2</sub>O and surface oxygen atoms. These findings provide detailed insight into the mechanistic role of surface defects in ROS generation and support the rational design of ZnO-based photocatalysts. Adsorption ; Catalysis ; Materials science ; Chemical engineering ; Chemistry ; Nanotechnology ; Physical chemistry ; Organic chemistry ; Engineering ZnO doping and properties ; Catalytic Processes in Materials Science ; Gas Sensing Nanomaterials and Sensors
Authors: Mei Wang | Yue Niu | Peng Hao | Pengcheng Zhang | Quan Bu | Xianghai Song | Shouqi Yuan
Source: Nanomaterials (review, 2025-10-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nanomaterial-Enabled Spectroscopic Sensing: Building a New Paradigm for Precision Detection of Pesticide Residues This review summarizes the application of spectroscopic techniques in pesticide residue analysis, with a focus on the principles, advancements, and challenges of surface-enhanced Raman spectroscopy (SERS), infrared spectroscopy, fluorescence spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy, and hyperspectral imaging (HSI). Nanomaterials, serving as key enhancing substrates, significantly improve the sensitivity and selectivity of these detection methods. This article critically evaluates the strengths and limitations of each technique in practical applications-such as the exceptional sensitivity of SERS versus its dependence on substrate reproducibility, and the non-destructive nature of hyperspectral imaging against the complexity of data processing. Future research directions should emphasize the development of intelligent nanosubstrates, the construction of cross-modal spectral databases, and the miniaturization of integrated spectroscopic-mass spectrometric instruments. These advancements are essential for enhancing the efficiency and reliability of agricultural and food safety monitoring. Hyperspectral imaging ; Pesticide residue ; Miniaturization ; Reliability (semiconductor) ; Sensitivity (control systems) ; Precision agriculture ; Raman spectroscopy Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Melamine detection and toxicity
Authors: Ali Alsuraifi | Mohammed M. Mouzan | A. Shaker Mahmoud | Zayed Aqeel | Umalbaneen I. Al-Essa | N. Mohammed | Abdullah Ayad
Source: Preprints.org (preprint, 2025-07-16)
Field: Materials Science — Materials Chemistry

Quantum Dots: Catalysts for a New Era of Precision Medicine and Biomedical Innovation Quantum dots have emerged as transformative nanomaterials whose extraordinary optical and electronic properties are revolutionizing precision medicine and biomedical innovation. This comprehensive review synthesizes multidisciplinary advances—from cutting‐edge eco‐friendly and biogenic synthesis methods to sophisticated surface modification strategies such as ligand engineering, zwitterionic polymer coatings, and congeneric passivation—that together enhance biocompatibility, reduce nonspecific binding, and prolong in vivo circulation. We explore the development of multifunctional hybrid nanocomposites, including QD–gold nanostars and QD/MoS₂ systems, which exhibit remarkable performance in multimodal imaging, fluorescence-guided surgery, and smart drug delivery applications. Furthermore, the review highlights the pivotal role of QDs in photothermal and photodynamic therapies, where their capacity to convert light into localized therapeutic effects paves the way for innovative cancer and dental treatments. Emphasis is placed on the integration of QDs as traceable carriers for targeted drug delivery, enabling real-time monitoring and controlled release via pH-sensitive and enzyme-responsive systems. Despite persistent challenges such as scalability, reproducibility, and concerns over heavy metal toxicity, ongoing interdisciplinary research is steadily overcoming these hurdles. By merging innovative synthesis, precise surface engineering, and strategic hybridization, QDs are positioned as critical components of next-generation diagnostic and therapeutic platforms that promise personalized, minimally invasive, and highly effective treatment modalities. Nanotechnology ; Drug delivery ; Photothermal therapy ; Materials science ; Biocompatibility ; Quantum dot ; Nanomedicine ; Computer science ; Nanoparticle Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Quantum Dots Synthesis And Properties
Authors: Anton Patarashvili | Mohammad Reza Ghorbani Fard | M. Ivanov | Olesya Vershinina | Dmitry Labutov | D. Victor Alexandrovich | Vlada Voroshilova | Д. Д. Масленников | Alexey Efimov | V. Ivanov
Source: International Journal of Engineering (article, 2025-01-01)
Field: Materials Science — General Materials Science

Multi-electrode Spark Discharge Generator of Composite Nanoparticles This article presents the development of a multielectrode spark discharge generator designed to produce multicomponent nanoparticles with precise control over the elemental ratios. This capability is achieved through the creation of two independent spark discharges positioned extremely close to one another, facilitating improved mixing of materials. Both theoretical and experimental studies demonstrate that this new generator exhibits similarities with its predecessor, which simplifies the integration process. The EDX analysis clearly demonstrated the capability to systematically control the atomic fraction of aluminum in combinations of tungsten, copper, and aluminum. This proportion varied from 22% to 2% in nanoparticles, which had an average mobility diameter of 27 nm. These nanoparticles were composed of atomic clusters of the respective materials with an average size of 2 nm. Also, using two independent discharges the elemental composition of two-component nanoparticles can be precisely adjusted over the entire range by using two electrodes made of the same material. Additionally, HR-TEM coupled with SAED analysis revealed a high degree of amorphousness in the nanoparticles, indicating effective mixing of the components. These findings pave the way for the development of multicomponent nanoparticles with tailored properties, holding significant potential for a wide array of scientific and technological applications. Electrode ; Composite number ; SPARK (programming language) ; Materials science ; Generator (circuit theory) ; Nanoparticle ; Composite material ; Nanotechnology ; Computer science ; Chemistry ; Physics Material Properties and Applications ; Nanotechnology research and applications
Authors: Victor Trinquet | Matthew L. Evans | Gian‐Marco Rignanese
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening An open first-principles dataset of second-harmonic generation tensors for known and hypothetical inorganic semiconductors, constructed using active learning, propels the data-driven discovery of nonlinear optical materials. Materials science ; Throughput ; Nonlinear optical ; Nonlinear system ; Second-harmonic generation ; Semiconductor ; Nonlinear optics ; Optoelectronics ; High-throughput screening ; Nanotechnology ; Electronic engineering ; Computer science ; Optics ; Physics ; Telecommunications ; Engineering ; Bioinformatics Electronic and Structural Properties of Oxides ; Quantum Dots Synthesis And Properties ; Machine Learning in Materials Science
Authors: Arslan Umer | Daniel W. Tague | Muhammad Abbas | John P. Ferraris | Kenneth J. Balkus
Source: Batteries (article, 2025-09-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hollow Carbon Nanorod-Encapsulated Eu2O3 for High-Energy Hybrid Supercapacitors Carbon nanorods have been synthesized from acetylene and steam using europium oxide nanorods as a template. The resulting carbon exhibits a high conductivity of 4.66 × 105 S/m and a surface area of 1226 m2/g. The Eu2O3 was partially or completely washed from the carbon, creating hollow nanorods. Hybrid supercapacitors were fabricated where the Eu2O3 contributes a redox pseudocapacitance. A gravimetric capacitance of 501.2 F/g for the hybrid cell and 202 F/g for the carbon-only cell was measured at 1 A/g using 1 M lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) in propylene carbonate as an electrolyte. The hybrid supercapacitor exhibited an excellent energy density of 108 Wh/kg at 1 A/g compared to 43 Wh/g at 1 A/g for the carbon-only supercapacitor. Supercapacitor ; Nanorod ; Gravimetric analysis ; Capacitance ; Propylene carbonate ; Carbon fibers ; Hybrid material ; Lithium (medication) Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Aerogels and thermal insulation
Authors: David R. Husbands | Çağrı Özsan | Athi Welsh | Richard J. Gammons | Angelo Frei
Source: Nature Communications (article, 2025-12-23)
Field: Chemistry — Organic Chemistry

High-throughput triazole-based combinatorial click chemistry for the synthesis and identification of functional metal complexes Transition metal complexes have found many applications in the modern world ranging from catalysts, luminescent materials to bioactive compounds and more. However, methods for the systematic synthesis and evaluation of large numbers of metal compounds at a time are still limited. Here, a high-throughput combinatorial approach using copper(I)-catalyzed alkyne-azide cycloaddition chemistry is implemented to make 192 bidentate pyridyl-1,2,3-triazole ligands. This ligand library is coordinated to five metal scaffolds under mild conditions to yield 672 metal compounds, allowing for an accelerated exploration of the transition metal complex chemical space. The prepared libraries are showcased for compound discovery in antimicrobial applications through a "Direct-to-Biology" approach, with selected libraries further tested for catalytic and photophysical properties. Six promising metalloantibiotics are identified and re-synthesized, exhibiting activity against Gram-positive bacteria in the nanomolar range with favorable therapeutic windows. Two iridium complexes are selected from a transfer hydrogenation screening assay and re-synthesized, with one showing high catalytic activity. This methodology represents a significant step forward in the field of metal-based combinatorial chemistry and its application towards the systematic coverage of vast chemical spaces in the search for molecules with optimized properties. Click chemistry ; Cycloaddition ; Iridium ; Denticity ; Catalysis ; Transition metal ; Metal ; Ligand (biochemistry) Click Chemistry and Applications ; Synthesis and Reactivity of Heterocycles ; Cyclopropane Reaction Mechanisms
Authors: Christian Schroeder | Jennifer S. Gómez | Arno P. M. Kentgens | Lynne B. McCusker | Christian Baerlocher | Catherine Dejoie | Christopher M. Lew | Cong-Yan Chen | Stacey I. Zones | Henning Windeck | Joachim Sauer | Michael Ryan Hansen | Hubert Koller
Source: Crystal Growth & Design (article, 2025-02-08)
Field: Chemistry — Inorganic Chemistry

Preferred Al Locations in the Framework Structure of the Zeolite SSZ-82 Zeolite SSZ-82 has a 2-dimensional pore system with 12-ring channels intersecting via 10-ring windows, and it is a potent catalyst in the isomerization of hydrocarbons. The location of Al in the framework structures of two differently prepared samples of Al-SSZ-82 with the same Al content has been investigated. Al-SSZ-82IZC, was synthesized hydrothermally by interzeolite conversion of zeolite Y, using 1,6-bis(N-cyclo-hexylpyrrolidinium)hexane dications as organic structure directing agents. Then, the borosilicate molecular sieve, B-SSZ-82, was synthesized with the same organics, but its boron content (1.7 per unit cell) was lower than the Al content (2.6 per u.c.) in Al-SSZ-82IZC. After calcination, Al-SSZ-82exchanged was prepared by postsynthesis exchange of B by Al. The location of these heteroatoms was investigated using high-resolution synchrotron powder diffraction and ultrahigh field 27Al solid-state NMR spectroscopy techniques The parent borosilicate shows preferred locations for boron and defect site vacancies in its tetrahedral framework structure. Al was also placed into defect site vacancies by the B/Al exchange reaction to yield an Al content of 2.6 per u.c. and leading to relative Al populations that differ from the B occupancies in the parent borosilicate. For both materials, Al-SSZ-82IZC and Al-SSZ-82exchanged, Al was found in the same T sites, T5, T10, and T11 with some minor contributions at T3/T4. However, the site occupancies were found to depend on the synthesis route. The different affinities of B, Al, and defects during the hydrothermal synthesis are discussed. Quantum-chemical methods were employed to study the charged defect site vacancies of as-made B-SSZ-82 at the T5 position, yielding predicted 1H NMR chemical shifts in excellent agreement with the experimental value. This study addresses three questions with implications for future efforts toward a rational insertion of heteroatoms in zeolite catalysts: the location of the organic cations, the siting of heteroatoms, and defects in specific framework positions. Zeolite ; Crystallography ; Materials science ; Chemistry ; Mineralogy ; Organic chemistry ; Catalysis Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Crystal Structures and Properties
Authors: Hanzhang Zhou | Mengxuan Zhang | Takeharu Yoshii | Devis Di Tommaso | Hirotomo Nishihara
Source: Nanoscale (review, 2025-01-01)
Field: Chemistry — Spectroscopy

Mechanism of methane activation and graphene growth on oxide ceramics Three-dimensional (3D) graphene materials have attracted significant attention across various fields, including energy storage and catalysis, due to their exceptional properties such as developed nanoporosity, corrosion resistance, electrical conductivity, and mechanical flexibility. The first step in synthesizing nanoporous 3D graphene involves the generation of the graphene framework through the decomposition of methane at high temperatures on thermally stable oxide ceramics. Thus, a thorough understanding of the reaction mechanism involved in this initial step is crucial. This article reviews recent advancements in elucidating the mechanisms of methane activation and subsequent graphene growth on various types of oxide ceramics, including alumina (Al<sub>2</sub>O<sub>3</sub>), magnesia (MgO), calcium oxide (CaO), and silica (SiO<sub>2</sub>). Graphene ; Methane ; Oxide ; Mechanism (biology) ; Materials science ; Ceramic ; Chemical engineering ; Nanotechnology ; Chemistry ; Composite material ; Metallurgy ; Organic chemistry ; Physics ; Engineering Aerogels and thermal insulation
Authors: Sevda Rzayeva | Vusala Nabi Jafarova
Source: Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry : (article, 2025-09-15)
Field: Materials Science — Materials Chemistry

Electronic and magnetic characteristics of Vanadium doped single-walled silicon carbide nanotubes: DFT study In this study, the vanadium-doped single-walled silicon carbide (SWSiC-V) nanotube at the electronic and magnetic features are theoretically explored make use a local spin density estimate (LDA) and density functional theory (DFT) methods, consider the Hubbard U-corrections. These features were modeled for the occasions where one or two silicon atoms were changed by vanadium atoms in the silicon carbide nanotube. The first-principles computed majority and minority spin energy band gaps for one-wall chiral silicon carbide vanadium nanotube structures are approximately 1.4 eV and 0.6, respectively. A SiC nanotube with V doping equal to ∼1.001 µB induces the magnetization and this magnetic material has an overall magnetic moment even though the undoped SiC system is non-magnetic. States density population computations shown magnetization of SiC-V one wall nanotube mainly due to the 3d and 2p- orbitals of V dopant and the orbital carbon atoms. According to the results of calculations of the overall energy of the ferromagnetic phase was then found to be more stable than the FM and AFM phases for vanadium doped single-walled silicon carbide nanotube systems. Dopant ; Ferromagnetism ; Magnetization ; Density functional theory ; Nanotube ; Doping ; Magnetic moment ; Silicon carbide ; Vanadium Boron and Carbon Nanomaterials Research ; Semiconductor materials and interfaces ; Nanowire Synthesis and Applications
Authors: Hio‐Ieng Un | Kamil Iwanowski | Jordi Ferrer Orri | Ian E. Jacobs | Naoya Fukui | David Cornil | David Beljonne | Michele Simoncelli | Hiroshi Nishihara | Henning Sirringhaus
Source: Nature Communications (article, 2025-07-18)
Field: Materials Science — Materials Chemistry

Defect-tolerant electron and defect-sensitive phonon transport in quasi-2D conjugated coordination polymers Thermoelectric materials, enabling direct waste-heat to electricity conversion, need to be highly electrically conducting while simultaneously thermally insulating. This is fundamentally challenging since electrical and thermal conduction usually change in tandem. In quasi-two-dimensional conjugated coordination polymer films we discover an advantageous thermoelectric transport regime, in which charge transport is defect-tolerant but heat propagation is defect-sensitive; it imparts the ideal mix of antithetical properties-temperature-activated, exceptionally low lattice thermal conductivities of 0.2 W m<sup>-1</sup> K<sup>-1</sup> below Kittel's limit originating from small-amplitude, quasi-harmonic lattice dynamics with disorder-limited lifetimes and vibrational scattering length on the order of interatomic spacing, and high electrical conductivities up to 2000 S cm<sup>-1</sup> with metallic temperature dependence, notably in poorly crystalline structures with paracrystallinity >10%. These materials offer attractive properties, such as ease of processing and defect tolerance, for applications, that require fast charge, but slow heat transport. Materials science ; Thermal conduction ; Phonon ; Thermoelectric effect ; Electron ; Scattering ; Lattice (music) ; Condensed matter physics ; Polymer ; Thermal ; Chemical physics ; Thermal conductivity ; Optoelectronics ; Chemistry ; Composite material ; Thermodynamics ; Optics Thermal properties of materials ; Organic and Molecular Conductors Research ; Advanced Thermoelectric Materials and Devices