jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Julius Seumer | Nicolai Ree | Jan H. Jensen
Source: Beilstein Journal of Organic Chemistry (article, 2025-06-16)
Field: Chemistry — Organic Chemistry

Enhancing chemical synthesis planning: automated quantum mechanics-based regioselectivity prediction for C–H activation with directing groups The mild and selective functionalization of carbon-hydrogen (C-H) bonds remains a pivotal challenge in organic synthesis, crucial for developing complex molecular architectures in pharmaceuticals, polymers, and agrochemicals. Despite advancements in directing group (DG) methodologies and computational approaches, predicting accurate regioselectivity in C-H activation poses significant difficulties due to the diversity and complexity of organic compounds. This study introduces a novel quantum mechanics-based computational workflow tailored for the regioselective prediction of C-H activation in the presence of DGs. Utilizing (semi-empirical) quantum calculations hierarchically, the workflow efficiently predicts outcomes by considering concerted metallation deprotonation mechanisms mediated by common catalysts like Pd(OAc)<sub>2</sub>. Our methodology not only identifies potential activation sites but also addresses the limitations of existing models by including a broader range of directing groups and reaction conditions while maintaining moderate computational cost. Validation against a comprehensive dataset reveals that the workflow achieves high accuracy, significantly surpassing traditional models in both speed and predictive capability. This development promises substantial advancements in the design of new synthetic routes, offering rapid and reliable regioselectivity predictions that are essential for accelerating innovation in materials science and medicinal chemistry. Chemistry ; Regioselectivity ; Quantum chemical ; Molecular mechanics ; Computational chemistry ; Nanotechnology ; Combinatorial chemistry ; Organic chemistry ; Molecular dynamics ; Catalysis ; Molecule Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Adrián García-Abenza | A. Lozano | J. C. Oller | J. Rosado | F. Blanco | P. Limão-Vieira | G. Garcı́a
Source: Molecules (article, 2025-02-27)
Field: Materials Science — Surfaces, Coatings and Films

Electron Scattering Cross Sections from Thiazole for Impact Energies Ranging from 1 to 1000 eV Total electron scattering cross sections (TCSs), in the energy range of 1-100 eV, have been measured with a high-resolution magnetically confined electron transmission apparatus, with total uncertainty limits estimated to be within ±5%. No previous experimental TCS data have been found for comparison. Electron attachment resonances, corresponding to transient negative ion formation, have been identified for energies below 20 eV by analyzing their contribution to the measured local maxima of the TCSs. Most of these resonances were observed for the first time. By means of our screening-corrected additivity rule (including interference effects) calculation method (IAM-SCAR + I), we extended TCS values to up to 1000 eV. This method also provides integral elastic, electronic excitation, and ionization cross sections for impact energies above 20 eV with total uncertainties of about ±10%. Comparisons, where possible, of the present electron scattering values with other values available in the literature are given. Ranging ; Scattering ; Thiazole ; Electron ; Atomic physics ; Electron scattering ; Materials science ; Chemistry ; Physics ; Nuclear physics ; Optics ; Geography ; Stereochemistry Electron and X-Ray Spectroscopy Techniques ; Radiation Effects in Electronics ; Integrated Circuits and Semiconductor Failure Analysis
Authors: Agnieszka Mierczyńska-Vasilev
Source: Nanomaterials (review, 2025-01-23)
Field: Materials Science — Materials Chemistry

The Role of Nanoparticles in Wine Science: Innovations and Applications Viticulture, the science of growing, cultivating, and harvesting grapes, and enology, the art and science of making wine, are rapidly evolving through innovative approaches aimed at improving the quality and efficiency of grape and wine production. This review explores the emerging use of nanoparticles, in particular gold, silver, and magnetic nanoparticles, to improve the quality, safety, and sustainability of both grape growing and winemaking processes. The unique properties of these nanoparticles, such as their small size, high surface area, and distinct chemical properties, enable them to address key challenges within the industry. In viticulture, nanoparticles have shown potential in protecting vines from pathogens, optimizing grape yield, and improving quality. In enology, nanoparticles are making a significant contribution to microbial control, reducing spoilage and refining wine analysis techniques, leading to improved product quality and safety. This review also highlights the synergy between different types of nanoparticles and their diverse applications, from microbial control in wine production to their use in innovative packaging solutions. In addition, nanoparticles have the potential to reduce dependence on agrochemicals and improve the sustainability of wine production, which is a promising avenue for future research. However, the integration of nanoparticles in viticulture and enology also poses regulatory and safety challenges, including the potential for nanoparticles to leach into wine products. Further research and regulatory advances are essential to ensure the safe and effective use of these technologies in winemaking. Overall, nanoparticles offer significant benefits to the wine industry, driving improvements in efficiency, sustainability, and quality. Winemaking ; Wine ; Viticulture ; Oenology ; Sustainability ; Nanotechnology ; Quality (philosophy) ; Biochemical engineering ; Business ; Environmental science ; Engineering ; Chemistry ; Materials science Nanoparticles: synthesis and applications ; Bee Products Chemical Analysis
Authors: Yujin Zi | Boxuan Yang | Ziqi Ye | Yu‐Mei Lin | Qianyi Zhao | Binju Wang | Lei Gong
Source: Angewandte Chemie International Edition (article, 2025-11-17)
Field: Chemistry — Organic Chemistry

Copper‐Catalyzed Phosphorus Radical Transformations for the Assembly of P‐Stereogenic Architectures Phosphorus-centered radicals hold transformative potential for organophosphorus synthesis, yet their configurational lability and distinctive reactivity profiles have historically restricted their application in asymmetric catalysis. Herein, we report a copper-photoredox catalytic system that enables the stereoselective generation of copper-bound P-centered radicals and their subequent stereoretentive transformations within a well-defined chiral environment. The synergistic approach achieves unprecedented kinetic resolutions of racemic H-phosphinates with α-trifluoromethyl styrenes or gem-difluorostyrenes, delivering 85 fluorine-containing P-chiral phosphinates with up to 98% ee. The method thereby bridges a synthetic gap for these previously inaccessible, pharmacologically significant compounds. Mechanistic and computational studies reveal a stereochemical relay: enantiodiscriminatory binding of racemic substrates, photoinduced ligand-to-metal charge transfer (LMCT) for radical generation, and stereoretentive bond formation. By reconciling radical reactivity with stereochemical fidelity, our strategy establishes metallaphotoredox catalysis as a versatile paradigm for heteroatom-centered stereochemistry. Reactivity (psychology) ; Radical ; Lability ; Catalysis ; Stereoselectivity ; Chirality (physics) ; Density functional theory Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Thaina Vilela | Thamiris Roberta Alves de Almeida | André Luiz Marques de Souza | Jhonny Frank Sousa Joca | Raul Silva Oliveira | Bruno Lemos Batista | Alexandre Baccaro | Ivanise Gaubeur | Fabiana S. Felix
Source: Brazilian Journal of Analytical Chemistry (article, 2025-05-08)
Field: Chemistry — Analytical Chemistry

Analytical Techniques for the Determination of Elemental Composition of Coffee According to the Coffee Market Report (2024) of the International Coffee Organization, the annual worldwide production of coffee increased 5.82% achieving 178 million bags between 2023 and 2024. South America is the coffee production leader accounting for 50.17% of the global production with Brazil playing a central role on it. To sustain the high quality standards under such a high demand, it is important to ensure the consumer health safety, while preserving the good flavor and aroma of coffee (terroir). Some key factors are required to allow the proper evaluation of crops and shipments using reliable parameters, which is the case of the determination of the elemental composition of coffee. Coffee organoleptic properties depend on several chemical elements of its composition, while accessing and monitoring their concentrations is challenging, since they might vary considerably according to some agronomical and climatic conditions that plantations are subjected. Yet, the analytes might not be homogeneously distributed throughout samples, demanding both refined solid sampling strategies and laborious sample preparation and pretreatment. Finally, several analytical techniques are available for researches and analysts to investigate the elemental composition of coffee samples, each one with their own advantages, limitations and particularities. Sometimes it is not a trivial task to choose a proper technique according to the aimed data. Therefore, an overview of the analysis of coffee elemental composition is herein presented, covering selected references from the last two decades. The selected works discuss the determination of elements affecting the quality of coffee in terms of terroir, toxicity, nutritional content, and geographical origin. Composition (language) ; Environmental chemistry ; Chemistry ; Art ; Literature Heavy Metals in Plants
Authors: Zhenqin Wang | Huiyong Li | Hanxun Jin | Manjula Senanayake | Sai Venkatesh Pingali | William Goldberg | Daichi Kobayashi | Guy M. Genin | Marcus Foston
Source: Polymer Composites (article, 2025-06-23)
Field: Materials Science — Biomaterials

Tuning Sustainable Nanocomposite Interphase Behavior Through Surface Modification of Cellulose Nanocrystals ABSTRACT Sustainable alternatives to petroleum‐based plastics are needed urgently, but biodegradable materials from renewable sources often suffer from inadequate mechanical properties. Here, we demonstrate a bio‐inspired strategy to enhance soy protein isolate (SPI) nanocomposites through surface modification of cellulose nanocrystal (CNC) reinforcing filler particles with a polydopamine (polyDOPA) coating via dopamine polymerization under alkaline conditions. This modification creates multifunctional interfaces at filler surfaces that enhance nanocomposite mechanical properties likely by simultaneously altering filler dispersion and filler–matrix interactions. PolyDOPA‐modified CNCs increase the tensile strength and elastic modulus of SPI films (plasticized with 50% glycerol) by more than threefold compared to unreinforced controls. Transmission electron microscopy, spectroscopic techniques, and thermal analysis reveal that polyDOPA coatings influenced nanocomposite structure across multiple length scales, tripling the effective diameter of the CNC inclusions, reducing the tendency of CNC nanocrystals to aggregate, and increasing the glass transition temperature. The increase in glass transition temperature suggests reduced SPI molecular mobility, which, along with micromechanical modeling, indicates the potential for improved interfacial interactions. Results reveal how polyDOPA‐modified CNCs influence the interphase behavior and filler dispersion of SPI‐glycerol nanocomposites, providing a pathway to further improve their performance for various applications, including packaging, membranes, and coatings. Materials science ; Interphase ; Nanocomposite ; Composite material ; Nanocrystal ; Surface modification ; Cellulose ; Chemical engineering ; Nanotechnology Advanced Cellulose Research Studies ; Nanomaterials for catalytic reactions ; Nanocomposite Films for Food Packaging
Authors: Colin Allen | Albert P. Bartók
Source: Scientific Data (article, 2025-12-05)
Field: Materials Science — Materials Chemistry

Multi-phase dataset for bulk Ti and the Ti-6Al-4V alloy Titanium and its alloys are technologically important materials that display a rich phase behaviour. In order to enable large-scale, realistic modelling of Ti and its alloys on the atomistic scale, MLIPs are crucial, but rely on databases of atomic configurations. We report databases of such configurations that represent the α, β, ω and liquid phases of Ti and the Ti-6Al-4V alloy, where we provide total energy, force and stress values evaluated by DFT using the PBE functional. We have also utilised a data reduction strategy, via non-diagonal supercells, for the vibrational properties of Ti and sampling of atomic species for Ti-6Al-4V. These configurations may be used to fit models that can accurately model the phase behaviour of Ti and Ti-6Al-4V across a broad range of thermodynamic conditions. To validate models, we assembled a set of benchmark protocols, which can be used to rapidly develop and evaluate MLIP models. We demonstrated the utility of our databases and validation tools by fitting models using the GAP and ACE frameworks. Benchmark (surveying) ; Alloy ; Range (aeronautics) ; Set (abstract data type) ; Titanium ; Titanium alloy ; Phase (matter) ; Experimental data Machine Learning in Materials Science ; Titanium Alloys Microstructure and Properties ; Solidification and crystal growth phenomena
Authors: Changjing Cui | Xianlian Mu | Zuodong Sun | Kui Xiao
Source: Metals (article, 2025-12-29)
Field: Materials Science — Materials Chemistry

Correlation Between the Accelerated-Rate Decay Mechanism in Neutral Salt Spray Tests and the Atmospheric Corrosion Kinetics Model of a 7075 Aluminum Alloy in Marine Environments This study established a marine atmospheric corrosion prediction model by comparing the corrosion behavior of 7075 aluminum alloy in neutral salt spray tests and outdoor exposure tests conducted in the coastal atmosphere of Hainan. The results show that severe rusting occurred after 96 h of neutral salt spray testing, with loose white cluster-like corrosion products mainly composed of Al(OH)3 and Al2O3. The thickening of the corrosion product layer slowed down the corrosion process, following a nonlinear power-law kinetic relationship. In the later stage, potential dropped sharply due to product layer spallation, and recovered as new corrosion products formed, confirming that the stability of the product layer is critical for protection. Under coastal atmospheric exposure, the composition of corrosion products was similar to that observed in the salt spray test, but the actual corrosion rate was affected by environmental dynamic equilibrium. The acceleration factor of the neutral salt spray test corresponding to the same corrosion amount in the Hainan marine atmosphere exhibited a declining trend, reflecting that differences in the protective nature of the corrosion product layer were influenced by environmental factors. Electrochemical analysis indicated that both tests showed similar current–potential synergistic variation mechanisms dominated by product layer stability. In summary, while the neutral salt spray test effectively simulates the chloride-induced corrosion mechanism in marine atmospheres, its kinetic model cannot directly predict real corrosion behavior through a simple acceleration factor, as environmental complexity must be considered. Corrosion ; Alloy ; Aluminium ; Salt (chemistry) ; Layer (electronics) ; Salt spray test ; Atmosphere (unit) ; Kinetic energy Corrosion Behavior and Inhibition ; Aluminum Alloy Microstructure Properties ; Anodic Oxide Films and Nanostructures
Authors: Islambek Ashyrmamatov | Umit Volkan Ucak | Juyong Lee
Source: Communications Chemistry (article, 2025-11-06)
Field: Chemistry — Spectroscopy

Refining EI-MS library search results through atomic-level insights The inherent complexity of mass spectra and the lack of direct correlation between spectral and structural similarities retards structure elucidation and accurate peak annotation. Our methodology employs modified atomic environments from topological radii zero to represent collections of annotated spectral peaks. Rather than aiming for de novo structure prediction from spectra, our objective is to refine and re-rank candidate structures retrieved by existing library search methods using predicted atom environments. We conducted a multi-step complexity reduction to mass-to-fragment mappings and trained the Transformer model to predict the atomic environments of compounds directly from mass and intensity data, achieving a peak precision of 86.1% and a recall rate of 78.4% on the test set. This novel framework not only aids in interpreting EI-MS data by providing insights into structural contents but also refines cosine similarity rankings by suggesting the inclusion or exclusion of certain atomic environments. Our findings over the NIST database suggest that our approach complements conventional methods by improving spectra matching through an in-depth atomic-level analysis. NIST ; Matching (statistics) ; Cosine similarity ; Precision and recall ; Atom (system on chip) ; Sorting ; Transformer Mass Spectrometry Techniques and Applications ; Computational Drug Discovery Methods ; Metabolomics and Mass Spectrometry Studies
Authors: Guangtian Ji | Qingqing Yang | Kun Zhang | Jueming Yang | Guixian Ge | Wentao Wang
Source: Condensed Matter (article, 2025-05-14)
Field: Materials Science — Materials Chemistry

The Defect Charge Effect on Magnetic Anisotropy Energy and Dzyaloshinskii–Moriya Interaction of the I Vacancy and 3d Transition Metal Co-Doped Monolayer CrI3 Recently, significant effort has been devoted to enhancing magnetic anisotropy energy (MAE) and the Dzyaloshinskii–Moriya interaction (DMI) in two-dimensional (2D) ferromagnetic materials through various tuning approaches. Among these methods, defect engineering is one of the most effective strategies. However, the influence of these charged defects on the MAE and DMI is unclear. Therefore, we systematically investigate the defect effect on the MAE and DMI of I vacancy-doped (vI-CrI3), 3d-transition-metal-doped (TM = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) (3d-TMi@CrI3), and vI-TM co-doped (3d-TMi@vI-CrI3) monolayer CrI3 using first-principles calculations. Our results indicate that Cr-rich conditions can promote the defect formation of vI-CrI3, 3d-TMi@CrI3, and 3d-TMi@vI-CrI3 systems and demonstrate that 49 types of charged systems are stable. Among these systems, the Cui@vI-CrI3 in the +1 charge state (Cui•@vI-CrI3) system has a smaller defect formation energy, exhibiting a large MAE exceeding 30 meV, and the ratio (D/J) of the antisymmetric magnetic exchange parameter (D) to the Heisenberg exchange parameter (J) reaches 1.04. The large MAE originates from the transition from single-ion anisotropy (SIA) to covalent interaction anisotropy (CIA) due to the coupling variation between the py and px orbitals of I atoms near the Fermi level caused by charge states. The enhancement of the DMI is due to the electrostatic potential differences between the I-top and I-bottom layers, which are conducive to forming stable chiral spin textures. This study provides insight into the defect charge state modulating the magnetism of 2D magnetic materials. Condensed matter physics ; Vacancy defect ; Monolayer ; Transition metal ; Doping ; Materials science ; Magnetism ; Charge (physics) ; Magnetic anisotropy ; Anisotropy ; Metal ; Chemistry ; Physics ; Magnetization ; Magnetic field ; Nanotechnology ; Optics ; Metallurgy 2D Materials and Applications ; MXene and MAX Phase Materials ; Heusler alloys: electronic and magnetic properties
Authors: Matteo Genitoni | Pierpaolo Greco | Alessandro Paradisi | Matteo Sensi | Marcello Berto | Mauro Murgia | Michele Di Lauro | Carlo Augusto Bortolotti | Luciano Fadiga | Fabio Biscarini
Source: Small Methods (article, 2025-08-15)
Field: Chemistry — Spectroscopy

Discrimination of Tryptophan Enantiomers at Sub‐p <scp>m</scp> Level by Multiparametric Analysis of a Label‐Free Organic Immunosensor Electrolyte-gated organic transistors (EGOTs) exponentially amplify minute polarization changes at the gate electrode into the channel current. Antibodies grafted on the EGOT gate electrode enable specific recognition of target species, yet this strategy may not be sufficient per se to resolve the target from its antagonists. Here, a label-free EGOT immunosensor is functionalized with the antibody anti-L-enantiomer of Tryptophan (Trp), exhibiting sensitivity to Trp chirality. Nevertheless, the relative current change in transfer curves does not unambiguously differentiate L from D enantiomers in the concentration range 1 fm to 10 nm. To overcome this limitation, a multivariate principal component analysis (PCA) is applied on the set of renormalized parameters, extracted from the whole transfer curves according to our recent EGOT model: both L and D enantiomers are neatly separated by the sign of their principal components. Enantiomeric discrimination onset is 1 and 10 pm at 90% level of confidence and prediction, respectively, at least one order of magnitude lower than the enantiodiscrimination levels previously reported with EGOT biosensor. The same analysis performed on the best fit dose curves allows to discriminate L and D enantiomers down to the unprecedented level of detection of 100 fm. Enantiomer ; Tryptophan ; Chemistry ; Chromatography ; Analytical Chemistry (journal) ; Stereochemistry ; Biochemistry Analytical Chemistry and Chromatography ; Advanced Biosensing Techniques and Applications ; Advanced biosensing and bioanalysis techniques