jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Songhao Fu | Muhammad Wasim | Hareem Zubairi | Xiaojiao Liu | Annette Kleppe | Xinzhen Wang | Antonio Feteira | Ge Wang | Zhilun Lu
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Irreversible phase transitions in BiFeO <sub>3</sub> –SrTiO <sub>3</sub> lead-free piezoceramics For the first time in BF-ST-Mn solid solutions, an irreversible phase transition from pseudo-cubic to rhombohedral induced by electric fields was observed via in situ poling synchrotron XRD, confirming their non-routine relaxor (NR) characteristics. Phase transition ; Synchrotron ; Poling ; Trigonal crystal system ; Phase (matter) ; Piezoelectricity ; Work (physics) Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Advanced Sensor and Energy Harvesting Materials
Authors: Iván Ayuso‐Fernández | Tom Z. Emrich-Mills | Ole Golten | Zarah Forsberg | Kelsi R. Hall | László G. Nagy | Morten Sørlie | Åsmund K. Røhr | Vincent G H Eijsink
Source: Proceedings of the National Academy of Sciences (article, 2026-01-13)
Field: Chemistry — Inorganic Chemistry

Redox robustness drives LPMO evolution Enzymes known as lytic polysaccharide monooxygenases (LPMOs) are exceptionally powerful small redox enzymes that master the controlled generation and productive use of potentially damaging hydroxyl radicals in what is essentially a H<sub>2</sub>O<sub>2</sub>-driven peroxygenase reaction. We have used ancestral sequence reconstruction and enzyme resurrection to unravel evolutionary steps leading to this exceptional catalytic ability. Real-time monitoring of copper reoxidation and amino acid radical formation showed evolutionary improvement of both the capacity to avoid futile turnover of H<sub>2</sub>O<sub>2</sub> and the ability to scavenge damaging radicals resulting from such turnover through a hole hopping pathway. Through mutational studies of ancestral LPMOs, we show that adoption of an extant-like conformation of residues in the hole hopping pathway yields improvements in redox robustness to near-extant levels. These results show how selective pressure imposed by the need for generating a highly oxidizing intermediate is a key driver of metalloenzyme evolution, involving large parts of the enzyme, well beyond the catalytic center. Robustness (evolution) ; Redox ; Oxidizing agent ; Radical ; Lytic cycle ; Monooxygenase ; Catalysis Metal-Catalyzed Oxygenation Mechanisms ; Enzyme-mediated dye degradation ; Cyclopropane Reaction Mechanisms
Authors: Malik I. Adam | Paolo Mele
Source: Modelling and Simulation in Materials Science and Engineering (article, 2026-03-12)
Field: Materials Science — Materials Chemistry

DFT-D3 density functional computations of molecular structure and bond interactions of quasi-2D Cu <sub>2</sub> WSe <sub>4</sub> ternary chalcogenide slab for optoelectronic and photovoltaic applications Abstract A comprehensive first-principles investigation of the structural, electronic, and optical properties of the 2D Cu 2 WSe 4 slab is presented using three-dimensional density functional theory calculations as implemented in the SIESTA code. The optimized crystal structure is analysed in terms of its electronic band structure and orbital-resolved density of states, revealing an indirect band gap with the valence-band maximum along the M –Γ direction and the conduction-band minimum located at the Γ point. Detailed crystal orbital overlap population/crystal orbital Hamiltonian population analysis is employed to elucidate the nature of Cu–Se and W–Se bonding interactions and their influence on the formation of valence and conduction states. Optical properties are examined within the independent-particle approximation, where the absence of low-energy absorption is shown to originate from the indirect nature of the band gap, while prominent absorption features at higher photon energies arise from direct interband transitions involving Se- p and W- d states. By correlating electronic structure, chemical bonding, and optical response, this work provides a unified microscopic understanding of the optical behaviour of Cu 2 WSe 4 and highlights the importance of bonding-driven electronic transitions beyond simple band-gap considerations. The present results offer valuable insight for the rational design and optimization of Cu-based chalcogenide materials for optoelectronic and photovoltaic applications. Density functional theory ; Chalcogenide ; Ternary operation ; Band gap ; Electronic structure ; Electronic band structure ; Valence (chemistry) ; Density of states ; Direct and indirect band gaps 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: Daniil Rusanov | Khadizha Dzhiblavi | Nikita A. Kuznetsov | Vadim I. Malyshev | Ana Popović‐Bijelić | A. V. Samet | Igor V. Alabugin | Maria V. Babak | Michael G. Medvedev
Source: ChemRxiv (article, 2026-02-23)
Field: Chemistry — Organic Chemistry

Nonpolar Resonance Controls Polar Cycloadditions through Transient Electromeric Charge Redistribution The electronic influence of substituents on chemical reactivity has long been described in terms of mesomeric and electromeric effects—concepts introduced nearly a century ago and now broadly unified under the IUPAC term “resonance effect”, which no longer considers them as independent. In 2002, however, the electromeric effect—transient electron redistribution in the presence of the second reaction center—was reinvented by Liu et al. under the name of “nonpolar resonance effect” to explain thermodynamics of nonpolar reactions exhibiting non-Hammett behavior. They noted that low polarity is a prerequisite for its observation. Here, we combine experiments and computations to demonstrate that electromeric effect—we adopt its historic name—controls the closure of zwitterionic intermediate in a reaction between pyridinium ylides and nitroalkenes: it stabilizes the transition state, making the reaction feasible for polarizable substituents in spite of their donor or acceptor nature. Our results imply that polarizable substituents can stabilize transition states even when their electron demands counteract the usual electronic preferences of substituents. We propose that similar electronic and reactivity patterns might be observed in other transformations, suggesting that the recently revived electromeric effect is more widespread than previously recognized. Redistribution (election) ; Polarizability ; Reactivity (psychology) ; Polar ; Resonance (particle physics) ; Pyridinium ; Acceptor ; Transition state ; Chemical reaction Organic Chemistry Cycloaddition Reactions ; Radical Photochemical Reactions ; Synthesis and Properties of Aromatic Compounds
Authors: Leila Akbarzadeh Gholidizchi | Morad Ebrahimkhas | Hossein Hooshyar
Source: Scientific Reports (article, 2026-02-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

GO@CNT@Fe₃O₄@CuO quaternary nanohybrids enhance dielectric-magnetic synergy for high-performance epoxy-based electromagnetic absorbers This study introduces a novel quaternary GO@CNT@Fe₃O₄@CuO core-shell nanohybrid designed to overcome impedance mismatch limitations in electromagnetic (EM) absorbers. Through stepwise synthesis, we integrated dielectric (GO, CNT), magnetic (Fe₃O₄), and semiconducting (CuO) components to create synergistic loss mechanisms. When incorporated at only 5 wt% into epoxy resin, the nanocomposite achieved exceptional X-band absorption with a minimum reflection loss of - 37.5 dB at 10.25 GHz and an effective absorption bandwidth of 3.2 GHz (9.0-12.2 GHz) at 5.0 mm thickness. The enhanced performance stems from balanced complex permittivity (ε' = 6.1, ε″ = 2.6) and permeability (µ' = 1.28, µ″ = 0.19), enabling optimal impedance matching and multi-mechanism attenuation through conduction loss, interfacial polarization, and magnetic resonance. This work establishes a design principle for low-loading, high-efficiency EM absorbers suitable for 5G and aerospace applications. Impedance matching ; Permittivity ; Reflection loss ; Microwave ; Attenuation ; Electrical impedance ; Dielectric ; Nanocomposite ; Dielectric loss Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Pabina Rani Boro | Rupam Deka | Pranjal Sarmah | Partha Protim Borthakur | Nayan Medhi
Source:  (article, 2026-01-20)
Field: Materials Science — Materials Chemistry

Nanostructured Semiconductors for Enhanced Waste Heat-to-Electricity Conversion Nanostructured semiconductors have emerged as transformative materials for enhancing the efficiency of waste heat-to-electricity conversion through thermoelectric (TE) processes. By altering structural features at the nanoscale, these materials can simultaneously reduce lattice thermal conductivity and optimize electronic transport properties, thereby significantly improving the thermoelectric figure of merit (ZT). Recent studies have demonstrated that introducing periodic twin planes in III–V semiconductor nanowires can achieve a tenfold reduction in thermal conductivity while maintaining excellent electrical performance. Similarly, Pb1−xGexTe alloys, through controlled spinodal decomposition, form stable nanostructures that maintain low thermal conductivity even after thermal cycling, crucial for high-temperature applications. Enhancing electrical properties is another key advantage of nanostructuring. PbTe-based materials, when heavily doped and engineered with nanoscale inclusions, have achieved a ZT of approximately 1.9 and a thermoelectric efficiency of around 12% over a 590 K temperature difference. Single-walled carbon nanotubes (SWCNTs) also show strong correlations between their electronic structure and thermoelectric conductivity, highlighting their potential for next-generation devices. Two-dimensional silicon–germanium (SixGeγ) compounds offer ultra-low lattice thermal conductivity and high Seebeck coefficients, providing a promising pathway for future TE applications. Despite these advancements, challenges remain, particularly regarding scalability and integration into existing energy recovery systems. Techniques such as focused ion beam milling and solution-based synthesis of porous nanostructures are being developed to fabricate high-performance materials on a commercial scale. Moreover, integrating nanostructured semiconductors into real-world systems, such as automotive exhaust heat recovery units, requires improvements in material durability, fabrication efficiency, and device compatibility. In conclusion, nanostructured semiconductors offer a powerful route for enhancing waste heat-to-electricity conversion. Their ability to decouple electrical and thermal transport at the nanoscale opens new opportunities for high-efficiency, sustainable energy harvesting technologies. Continued research into scalable manufacturing techniques, material stability, and system integration is essential to fully unlock their potential for commercial thermoelectric applications. Thermoelectric effect ; Thermoelectric materials ; Semiconductor ; Thermal conductivity ; Nanowire ; Waste heat ; Carbon nanotube ; Nanostructure Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Nanowire Synthesis and Applications
Authors: Antonio Triolo | Fabiana Tavani | Prisca Barnini | Sandra Furlanetto | Serena Orlandini
Source: Journal of Mass Spectrometry (article, 2026-03-19)
Field: Chemistry — Spectroscopy

Characterisation of Antisense Oligonucleotides by Ion‐Pair Reversed‐Phase UHPLC‐HRMS: Method development using Design of Experiments The quality control of therapeutic antisense oligonucleotides (ASOs) poses significant analytical challenges due to the complexity of their synthesis and degradation processes and the need to ensure the safety and efficacy of active pharmaceutical ingredients (APIs). In this study, an ion-pair reversed-phase ultra-high-performance liquid chromatography-high-resolution mass spectrometry (IP-RP-UHPLC-HRMS) method based on Orbitrap technology was developed using fomivirsen (FMV) and tofersen (TFR) as model compounds. A preliminary scouting phase was dedicated to selecting the type of ion-pair reagent and MS parameters settings (sheath gas, auxiliary gas temperature and S-lens), based on MS spectrum quality (charge state distribution, presence of adducts and in-source fragments), MS signal height and chromatographic peak shape. Design of Experiments (DoE) through response surface methodology was employed to evaluate the effects of the following factors in depth: concentration of the ion pair reagent N,N-diisopropylethylamine and of 1,1,1,3,3,3-hexafluoroisopropanol in the mobile phase and elution gradient slope. The responses selected were the UV height and baseline width of the main peak of the APIs, as well as the resolutions between selected impurities from their extracted MS chromatograms. A multidimensional space (sweet spot) was defined in which the response requirements were met, enabling multicriteria optimisation and the set-up of two distinct IP-RP-UHPLC-MS methods for FMV and TFR characterisation, based on shared mobile phase components and MS parameters. All four FMV impurities and 13 out of 15 detected TFR impurities were identified above 0.1%. DoE approach has been demonstrated to be an effective tool for achieving a balance between sensitivity and selectivity in the analysis of ASOs, identifying optimum conditions tailored to oligonucleotide type and ion-pair agent and paving the way for more structured development processes, as recommended by recent regulatory requirements for pharmaceutical analytical procedure development. Impurity ; Orbitrap ; Reagent ; Mass spectrometry ; Oligonucleotide ; Quality by Design ; Design of experiments ; Resolution (logic) ; Elution Analytical Chemistry and Chromatography ; DNA and Nucleic Acid Chemistry ; Mass Spectrometry Techniques and Applications
Authors: Woo-Young Kang | Boone M. Prentice
Source: Analytical Methods (article, 2026-01-01)
Field: Chemistry — Spectroscopy

Analytical applications of gas-phase ion chemistry enabled by mass spectrometry Analytical mass spectrometry (MS) has been employed to study a wide variety of analytes, including metabolites, lipids, pharmaceutical compounds, pesticides, petroleum, peptides, proteins, protein complexes, nucleic acids, and glycans. The field of gas-phase ion chemistry in mass spectrometry studies the impacts of the chemical behaviors and properties of ions produced from these samples, along with instrumental and methodological parameters of the MS experiment, in determining the appearance of the resulting mass spectra. This subfield includes the dynamic interactions of the ions with neutral molecules, electrons, photons, and other ions. These interactions are particularly useful in tandem mass spectrometry (MS/MS or MS<sup><i>n</i></sup>) experiments, which provide high specificity and enable analyte structural characterization by fragmenting a compound of interest and then analyzing the product ions. These bimolecular interactions can also result in non-dissociative processes, leading to ion transformation, charge alteration, or the formation of ion/molecule and ion/ion complexes. Such reactions offer valuable insights into chemical behavior across various reaction environments by simulating those conditions within the mass spectrometer. This information can then be used to make novel inferences about the sample and promises to inform MS studies in areas such as metabolomics, lipidomics, drug pharmacology, exposomics, proteomics, glycomics, genomics, and environmental, supramolecular, and interstellar chemistry. In this review, we highlight novel applications of tandem mass spectrometry that have been published in the past ten years, focusing on reactions that take place in the gas phase in a reduced-pressure environment (<i>i.e.</i>, ion/neutral atom/molecule, ion/electron, ion/photon, and ion/ion reactions), largely after the ionization step. Mass spectrometry ; Ion ; Analyte ; Tandem mass spectrometry ; Characterization (materials science) ; Selected reaction monitoring ; Chemical ionization ; Analytical Chemistry (journal) ; Ion-mobility spectrometry Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Analytical chemistry methods development
Authors: Chen Han-Hsu | Ta-Shun Chou | Saud Bin Anooz | Zbigniew Galazka | Albert Kwasniewski | Sabine Bergmann | Andreas Popp
Source: Research Square (preprint, 2026-01-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Morphology investigation of MOVPE homoepitaxial (001) β-Ga2O3 growth on on-axis and 6° off-axis substrates Supersaturation ; Metalorganic vapour phase epitaxy ; Morphology (biology) ; Epitaxy ; Substrate (aquarium) ; Growth rate ; Groove (engineering) ; Vapor phase ; Crystal growth Ga2O3 and related materials ; GaN-based semiconductor devices and materials ; Copper-based nanomaterials and applications
Authors: Cen Hao | Zhenhai Guo | Guoliang Liu | Fuming Deng
Source: Coatings (article, 2026-04-10)
Field: Materials Science — Materials Chemistry

Effects of Reactive Pressure on Hot-Filament Chemical Vapor Deposition Diamond Films’ Growth on Surfaces of Polycrystalline Diamond Substrates Hot-filament chemical vapor deposition (HFCVD) facilitates the realization of industrial mass production owing to its simple synthesis device, facile control of process conditions, and low preparation cost. Reactive pressure is one of the deposition parameters that exert a profound influence on the growth of HFCVD diamond films on polycrystalline diamond (PCD) substrates, primarily affecting the growth rate and grain size of the deposited diamond coating. A univariate experimental approach was employed to investigate the effects of reactive pressure (2 kPa, 3 kPa, 4 kPa, 5 kPa) on the properties of as-deposited diamond films. The results show that with the increase in reactive pressure, the growth rate increased first and then decreased, peaking at 5.366 μm/h at 3 kPa. The fractal dimension and grain size follow a similar variation trend, both decreasing first and then increasing. The grain size drops to 15.8 nm when the reactive pressure is 3 kPa, at which point the adhesive strength of the film is maximized. This phenomenon can be attributed to the fact that excessively low reactive pressure extends the mean free path of particles and active species, endowing them with higher kinetic energy and reducing collision-induced energy loss. This in turn significantly promotes diamond nucleation, secondary nucleation and grain refinement, thus facilitating the growth of nanocrystalline diamond. In contrast, an excessively high pressure yields the opposite effect, inhibiting nucleation and promoting grain coarsening. Chemical vapor deposition ; Nucleation ; Diamond ; Grain size ; Activation energy ; Crystallite ; Deposition (geology) ; Grain growth Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Advanced Surface Polishing Techniques
Authors: Meng‐Han Zhu | Si‐Zhe Sheng | Xue-Feng Huang | Chen Chen | Zong‐Ying Huang | Fu‐Xing Zhao | Jin-Long Wang | Shu-Hong Yu
Source: Nano Research (article, 2026-04-01)
Field: Materials Science — Polymers and Plastics

Tandem design of conductivity-enhanced electrochromic electrode for multi-spectra modulation smart window Overcoming the constraint of single-color display by integrating diverse electrochromic materials within a single electrode can facilitate the practical utilization of electrochromic devices. However, the mutual interference between different electrochromic materials during operation is always inevitable. In this study, a multimode electrochromic electrode is demonstrated by assembling the porous anodic (NiO nanosheets) and cathodic (W<sub>18</sub>O<sub>49 </sub>nanowire networks) electrochromic materials in a tandem structure with a conductive ITO interlayer inserted in between on the same electrode. The open framework ensures sufficient electrolyte penetration for the anodic and cathodic materials to operate independently, and the incorporation of the ITO interlayer lowers the effective work function of the electrochromic electrode and facilitates electron transport, leading to a 14.46% and 53.4% reduction in coloring and bleaching time of the outer-layer W<sub>18</sub>O<sub>49 </sub>nanowire network from 10.1/7.06 s to 8.64/3.29 s, as well as a 31.7% enhancement in coloration efficiency from 54.02 to 71.15 cm<sup>2 </sup>C<sup>-1</sup>. Thus, the electrochromic electrode employing a tandem structural design effectively achieves dynamic transparent, brown, and blue optical states under different biases, while achieving modulation of the visible and near-infrared spectral bands, offering a viable pathway for high-performance multimode smart windows and multicolor displays. Electrochromism ; Electrode ; Electrochromic devices ; Anode ; Tandem ; Electrolyte Transition Metal Oxide Nanomaterials ; Conducting polymers and applications ; Nanomaterials and Printing Technologies
Authors: Yuheng Wang
Source: eCommons (Cornell University) (article, 2026-04-02)
Field: Materials Science — Ceramics and Composites

ENGINEERED STRUCTURAL AND INTERFACIAL DESIGN OF CARBON-BASED MATERIALS FOR HIGH-ENERGY DENSITY LITHIUM METAL ANODES AND SILICON ANODES 81 pages Anode ; Silicon ; Lithium metal ; Lithium (medication) ; Metal ; Cathode Advanced ceramic materials synthesis ; Anodic Oxide Films and Nanostructures ; Laser-Ablation Synthesis of Nanoparticles
Authors: V.S. Bilanych | A.A. Slyvka | S.I. Vorobiov | A.I. Pogodin | T.O. Malakhovska | I.M. Mohylyuk | Vladimír Komanický
Source: Semiconductor Physics Quantum Electronics & Optoelectronics (article, 2026-03-25)
Field: Materials Science — Materials Chemistry

Charge-discharge processes in solid electrolyte heterostructures Ag7–x(Ge1–xPₓ)S5I for electrochemical energy devices Charge–discharge processes in solid electrolyte heterostructures Ag|Ag7x(Ge1xPx)S5I|Se with different Ge/P ratios were investigated. Heterovalent substitution of Ge4+ by P5+ significantly affects ionic conductivity, relaxation time, and polarization at interfaces. Using galvanostatic cycling and current–voltage measurements, dependences of U(t) on composition and cycle number were obtained. Diffusion coefficients, Ag+ mobility, ionic resistance and transference numbers (tion 0.994–0.999) confirm predominantly ionic transport. Asymmetry of charge accumulation and release is related to Ag2Se phase formation and interfacial polarization. The studied materials demonstrate high ionic conductivity and stability, making them promising for solid-state electrochemical devices. Electrolyte ; Ionic bonding ; Ionic conductivity ; Electrochemistry ; Polarization (electrochemistry) ; Heterojunction ; Diffusion ; Phase (matter) Advanced Thermoelectric Materials and Devices ; Phase-change materials and chalcogenides ; Advanced Battery Materials and Technologies