jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ping‐Jui Yu | Wei‐Cheng Chen | Wei-Cheng Chen | C.H. Hung | Ya-Shuan Wu | Yan‐Cheng Lin | Rédouane Borsali | Wen‐Chang Chen
Source: Materials Today Sustainability (article, 2024-03-22)
Field: Materials Science — Materials Chemistry

Developing biobased and degradable polyazomethines from hemin Conjugated system ; Hemin ; Polymer ; Materials science ; Aldehyde ; Condensation polymer ; Amine gas treating ; Monomer ; Combinatorial chemistry ; Polymer chemistry ; Organic chemistry ; Chemistry ; Catalysis Porphyrin and Phthalocyanine Chemistry ; Polymer composites and self-healing ; Covalent Organic Framework Applications
Authors: Utkarsh Pratiush | Kevin M. Roccapriore | Yongtao Liu | Gerd Duscher | Maxim Ziatdinov | Sergei V. Kalinin
Source: arXiv (Cornell University) (preprint, 2024-04-10)
Field: Materials Science — Surfaces, Coatings and Films

Building Workflows for Interactive Human in the Loop Automated Experiment (hAE) in STEM-EELS Exploring the structural, chemical, and physical properties of matter on the nano- and atomic scales has become possible with the recent advances in aberration-corrected electron energy-loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). However, the current paradigm of STEM-EELS relies on the classical rectangular grid sampling, in which all surface regions are assumed to be of equal a priori interest. This is typically not the case for real-world scenarios, where phenomena of interest are concentrated in a small number of spatial locations. One of foundational problems is the discovery of nanometer- or atomic scale structures having specific signatures in EELS spectra. Here we systematically explore the hyperparameters controlling deep kernel learning (DKL) discovery workflows for STEM-EELS and identify the role of the local structural descriptors and acquisition functions on the experiment progression. In agreement with actual experiment, we observe that for certain parameter combinations the experiment path can be trapped in the local minima. We demonstrate the approaches for monitoring automated experiment in the real and feature space of the system and monitor knowledge acquisition of the DKL model. Based on these, we construct intervention strategies, thus defining human-in the loop automated experiment (hAE). This approach can be further extended to other techniques including 4D STEM and other forms of spectroscopic imaging. Maxima and minima ; Workflow ; A priori and a posteriori ; Hyperparameter ; Computer science ; Artificial intelligence ; Scanning transmission electron microscopy ; Pattern recognition (psychology) ; Physics ; Mathematics ; Optics ; Transmission electron microscopy Electron and X-Ray Spectroscopy Techniques ; Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications
Authors: Lutz Ackermann | Tristan von Münchow | Neeraj Kumar Pandit | Suman Dana | Philipp Boos | S. Peters | Josselin Boucat | Yiru Liu | Alexej Scheremetjew
Source: Research Square (preprint, 2024-01-16)
Field: Chemistry — Organic Chemistry

Nickel-electrocatalyzed enantioselective C–H activations for chemo-divergence Enantioselective synthesis ; Stereocenter ; Ligand (biochemistry) ; Chemistry ; Nickel ; Transition metal ; Electrocatalyst ; Combinatorial chemistry ; Stereochemistry ; Covalent bond ; Oxidative addition ; Organic chemistry ; Catalysis ; Receptor ; Biochemistry ; Electrochemistry Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; CO2 Reduction Techniques and Catalysts
Authors: Daniel B. K. Chu | David Alfredo Gonzalez-Narvaez | Ralf Meyer | Aditya Nandy | Heather J. Kulik
Source: Journal of Chemical Information and Modeling (article, 2024-11-28)
Field: Materials Science — Materials Chemistry

Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery Methods that accelerate the evaluation of molecular properties are essential for chemical discovery. While some degree of ligand additivity has been established for transition metal complexes, it is underutilized in asymmetric complexes, such as the square pyramidal coordination geometries highly relevant to catalysis. To develop predictive methods beyond simple additivity, we apply a many-body expansion to octahedral and square pyramidal complexes and introduce a correction based on adjacent ligands (i.e., the <i>cis</i> interaction model). We first test the <i>cis</i> interaction model on adiabatic spin-splitting energies of octahedral Fe(II) complexes, predicting DFT-calculated values of unseen binary complexes to within an average error of 1.4 kcal/mol. Uncertainty analysis reveals the optimal basis, comprising the homoleptic and <i>mer</i> symmetric complexes. We next show that the <i>cis</i> model (i.e., the <i>cis</i> interaction model solved for the optimal basis) infers both DFT- and CCSD(T)-calculated model catalytic reaction energies to within 1 kcal/mol on average. The <i>cis</i> model predicts low-symmetry complexes with reaction energies outside the range of binary complex reaction energies. We observe that <i>trans</i> interactions are unnecessary for most monodentate systems but can be important for some combinations of ligands, such as complexes containing a mixture of bidentate and monodentate ligands. Finally, we demonstrate that the <i>cis</i> model may be combined with Δ-learning to predict CCSD(T) reaction energies from exhaustively calculated DFT reaction energies and the same fraction of CCSD(T) reaction energies needed for the <i>cis</i> model, achieving around 30% of the error from using the CCSD(T) reaction energies in the <i>cis</i> model alone. Drug discovery ; Ligand (biochemistry) ; Transition (genetics) ; Key (lock) ; Computational biology ; Computer science ; Chemistry ; Data science ; Bioinformatics ; Biology ; Biochemistry ; Receptor Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; CO2 Reduction Techniques and Catalysts
Authors: Haochen Zhao
Source: Theoretical and Natural Science (article, 2024-03-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Review of metasurface structures for biomedical sensing platforms: Principles, applications, fabrication, and future perspectives Metasurfaces, renowned for their remarkable capabilities in manipulating electromagnetic fields, have been extensively investigated in the realms of optoelectronics and wireless devices. In the domain of biomedical sensing, the utilization of metasurfaces in optical biosensors has garnered escalating interest over the past three years. While conventional optical biosensors boast advantages such as label-free, real-time monitoring, high sensitivity, and rapid response, the integration of metasurfaces further enhances their wavefront manipulation, selectivity for multifunctional sensing, and the potential for device miniaturization to meet increasingly complex application requirements. Despite the promising advancements in this nascent field, there is currently a lack of a comprehensive review addressing the existing research achievements and future perspectives. This article aims to fill this gap by providing an exhaustive review and serving as a valuable reference for researchers embarking on the exploration of metasurface biomedical sensors. The review commences by elucidating the fundamental sensing principles, design processes, and key figures of merit. Subsequently, it delineates several prevalent applications, encompassing the diagnostic and monitoring of blood glucose, viruses, cancers, and drugs. The fabrication processes and techniques are also meticulously explored, offering insights into the intricate methodologies. The article concludes by outlining several promising areas for further exploration, accompanied by a critical analysis of structure fabrication methods with an eye toward future commercialization prospects. Nanotechnology ; Computer science ; Commercialization ; Miniaturization ; Systems engineering ; Engineering ; Materials science Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Polydiacetylene-based materials and applications
Authors: Raphael Fortulan | Noushin Raeisi Kheirabadi | Panagiotis Mougkogiannis | Alessandro Chiolerio | Andrew Adamatzky
Source: ACS Omega (article, 2024-10-01)
Field: Materials Science — Materials Chemistry

Boolean Circuits in Colloidal Mixtures of ZnO and Proteinoids Liquid computers use incompressible fluids for computational processes. Here, we present experimental laboratory prototypes of liquid computers using colloids composed of zinc oxide (ZnO) nanoparticles and microspheres containing thermal proteins (proteinoids). The choice of proteinoids is based on their distinctive neuron-like electrical behavior and their similarity to protocells. In addition, ZnO nanoparticles are chosen for their nontrivial electrical properties. Our research demonstrates the successful extraction of 2-, 4-, and 8-bit logic functions in ZnO proteinoid colloids. Our analysis shows that each material has a distinct set of logic functions and that the complexity of the expressions is directly related to each material present in a mixture. Our study shows that 2-, 4-, and 8-bit logic functions can be successfully extracted from ZnO proteinoid colloids. These findings provide a basis for the development of future hybrid liquid devices capable of general-purpose computing. Electronic circuit ; Materials science ; Colloid ; Nanotechnology ; Computer science ; Chemical engineering ; Electrical engineering ; Engineering Quantum Dots Synthesis And Properties ; ZnO doping and properties ; Neuroscience and Neural Engineering
Authors: Mohd Talha
Source: Corrosion Reviews (review, 2024-12-06)
Field: Materials Science — Materials Chemistry

Biomacromolecules as green corrosion inhibitors: a review based on mild steel corrosion in acidic media Abstract Green corrosion inhibitors are produced from economical and renewable sources and concurrently offer high inhibition efficiency and very low negative effects on environment. Various naturally occurring biomacromolecules are employed as corrosion inhibitors for steels. In contrast to small molecule corrosion inhibitors, polymers possess superior film-forming abilities and multifunctional chemistries that have the potential to enhance protective barrier characteristics greatly. Moreover, the biomacromolecules have many sites of attachment which further enhance their inhibition ability. This featured article is dedicated to summarizing the inhibition performance of biomacromolecules to mitigate mild steel corrosion in acidic media. It began by describing the green corrosion inhibitors and the advantages of using biomacromolecules as inhibitors. All naturally occurring macromolecules such as such as carbohydrates, proteins, and nucleic acids, have been focused as inhibitors for mild steel in acidic media with their inhibition action. The factors affecting inhibition efficiency like temperature, inhibitor concentration, exposure time, etc. are also discussed. In the last, the synergistic effect of other ions with macromolecules in corrosion inhibition was also taken into consideration. This review offers insightful observations into the development of biomacromolecules as green corrosion inhibitors. Corrosion ; Materials science ; Macromolecule ; Polymer ; Corrosion inhibitor ; Nanotechnology ; Metallurgy ; Chemistry ; Biochemistry ; Composite material Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Polymer composites and self-healing
Authors: Vu Thi Hau | Pham Hoai Linh | Phuong Tran Ha | Nguyễn Thúy Chinh | Van Viet Nguyen | Đặng Đức Dũng | Nguyễn Quốc Dũng | Thi Kim Ngan Tran
Source: Open Chemistry (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Characterization and application of Fe<sub>1−<i>x</i> </sub>Co<sub> <i>x</i> </sub>Fe<sub>2</sub>O<sub>4</sub> nanoparticles in Direct Red 79 adsorption Graphical abstract Characterization (materials science) ; Adsorption ; Nanoparticle ; Materials science ; Crystallography ; Chemistry ; Analytical Chemistry (journal) ; Physical chemistry ; Nanotechnology ; Environmental chemistry Nanomaterials for catalytic reactions ; Iron oxide chemistry and applications ; Adsorption and biosorption for pollutant removal
Authors: Haiting Wu | Yougen Xu | Lin An | Zhi Wang | Huanjun Chen | Xinwei Zhu | Yadong Gao | Lebin Su
Source: Nature Communications (article, 2024-11-25)
Field: Chemistry — Organic Chemistry

Direct synthesis of α-functionalized amides via heteroatom–hydrogen insertion reactions using amide-sulfoxonium ylides α-Functionalized Si-, Ge-, B-, Se-, and S-amide moieties are present in many medicinally active molecules, but their synthesis remains challenging. Here, we demonstrate a high-throughput synthesis using amide-sulfoxonium ylides as carbene precursors in a Si-H, Ge-H, B-H, Se-H, and S-H insertion reactions to target a wide range of α-silyl, α-geryl, α-boryl, α-selenyl, and α-sulfur (hetero)amides. The process is featured as simple operation, mild conditions, broad substrate scope, high functional group compatibility, and excellent chemoselectivity. Both experimental and computational studies are conducted to explore the mechanisms underlying the formation of C-Si/Ge/B/Se/S bond. This research highlights the use of highly selective X-H insertion reactions with amide-sulfoxonium ylide-derived carbenes, paving the way for the preparation of diverse functional organosilane, organogermane, organoboron, organoselenium, and organosulfur compounds from accessible and bench-stable precursors. Heteroatom ; Amide ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Cyclopropane Reaction Mechanisms ; Asymmetric Synthesis and Catalysis ; Catalytic C–H Functionalization Methods
Authors: K. H. Kim | Sang-Ho Kim | Seung Min Yoo
Source: Biosensors (review, 2024-12-18)
Field: Materials Science — Materials Chemistry

Recent Advances of Strategies and Applications in Aptamer-Combined Metal Nanocluster Biosensing Systems Metal nanoclusters (NCs) are promising alternatives to organic dyes and quantum dots. These NCs exhibit unique physical and chemical properties, such as fluorescence, chirality, magnetism and catalysis, which contribute to significant advancements in biosensing, biomedical diagnostics and therapy. Through adjustments in composition, size, chemical environments and surface ligands, it is possible to create NCs with tunable optoelectronic and catalytic activity. This review focuses on the integration of aptamers with metal NCs, detailing molecular detection strategies that utilise the effect of aptamers on optical signal emission of metal NC-based biosensing systems. This review also highlights recent advancements in biosensing and biomedical applications, as well as illustrative case studies. To conclude, the strengths, limitations, current challenges and prospects for metal NC-based systems were examined. Aptamer ; Biosensor ; Nanotechnology ; Nanoclusters ; Materials science ; Biology Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Advanced Nanomaterials in Catalysis
Authors: V. Revathi | Akula Rajitha | Dheeraj Meghe | Dinesh Kumar Yadav | Shekhar Sharma | Rahman S. Zabibah | Ankita Awasthi
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Biomaterials

RETRACTED: Developments in Biomedical Materials: From Conventional Implantation to State-of-the-Art Pharmaceutical Uses Following the publication of the Retraction notice , this article was formally retracted on 3 April 2026. Nanotechnology ; Engineering ethics ; Materials science ; Engineering biodegradable polymer synthesis and properties ; Graphene and Nanomaterials Applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Benedikt Prifling | Lukas Fuchs | Aigerim Yessim | Markus Osenberg | Melanie Paulisch | Philip Zimmer | Martin D. Hager | Ulrich S. Schubert | Ingo Manke | Thomas Carraro | Volker Schmidt
Source: ACS Applied Materials & Interfaces (article, 2024-11-21)
Field: Materials Science — Polymers and Plastics

Correlating the 3D Morphology of Polymer-Based Battery Electrodes with Effective Transport Properties Polymer-based batteries represent a promising candidate for next-generation batteries due to their high power densities, decent cyclability, and environmentally friendly synthesis. However, their performance essentially depends on the complex multiscale morphology of their electrodes, which can significantly affect the transport of ions and electrons within the electrode structure. In this paper, we present a comprehensive investigation of the complex relationship between the three-dimensional (3D) morphology of polymer-based battery electrodes and their effective transport properties. In particular, focused ion beam scanning electron microscopy (FIB-SEM) is used to characterize the 3D morphology of three polymer-based electrodes which differ in material composition. The subsequent segmentation of FIB-SEM image data into active material, carbon-binder domain and pore space enables a comprehensive statistical analysis of the electrode structure and a quantitative morphological comparison of the electrode samples. Moreover, spatially resolved numerical simulations allow for computing effective properties of ionic and electronic transport. The obtained results are used for establishing analytical regression formulas which describe quantitative relationships between the 3D morphology of the electrodes and their effective transport properties. To the best of our knowledge, this is the first time that the 3D structure of polymer-based battery electrodes is quantitatively investigated at the nanometer scale. Materials science ; Electrode ; Polymer ; Battery (electricity) ; Morphology (biology) ; Nanotechnology ; Composite material Conducting polymers and applications ; Advanced Battery Technologies Research ; Advanced Memory and Neural Computing
Authors: Shumin Ji | Yujie Zhang | Yanyan Huang | Zhongwei Yu | Yong Zhou | Xiaogang Lin
Source: Materials (article, 2024-07-28)
Field: Materials Science — Materials Chemistry

A Perovskite Material Screening and Performance Study Based on Asymmetric Convolutional Blocks This study introduces an innovative method for identifying high-efficiency perovskite materials using an asymmetric convolution block (ACB). Our approach involves preprocessing extensive data on perovskite oxide materials and developing a precise predictive model. This system is designed to accurately predict key properties such as band gap and stability, thereby eliminating the reliance on traditional feature importance filtering. It exhibited outstanding performance, achieving an accuracy of 96.8% and a recall of 0.998 in classification tasks, and a coefficient of determination (R<sup>2</sup>) value of 0.993 with a mean squared error (MSE) of 0.004 in regression tasks. Notably, DyCoO<sub>3</sub> and YVO<sub>3</sub> were identified as promising candidates for photovoltaic applications due to their optimal band gaps. This efficient and precise method significantly advances the development of advanced materials for solar cells, providing a robust framework for rapid material screening. Perovskite (structure) ; Materials science ; Computer science ; Chemical engineering ; Engineering Machine Learning in Materials Science ; Perovskite Materials and Applications ; Electronic and Structural Properties of Oxides
Authors: Galina Gayda | Olha Demkiv | Nataliya Stasyuk | Yuriy R. Boretsky | Mykhailo Gonchar | Marina Nisnevitch
Source: Biosensors (article, 2024-11-20)
Field: Materials Science — Materials Chemistry

Peroxidase-like Nanoparticles of Noble Metals Stimulate Increasing Sensitivity of Flavocytochrome b2-Based L-Lactate Biosensors We report the development of amperometric biosensors (ABSs) employing flavocytochrome <i>b</i><sub>2</sub> (Fc<i>b</i><sub>2</sub>) coupled with nanoparticles (NPs) of noble metals on graphite electrode (GE) surfaces. Each NPs/GE configuration was evaluated for its ability to decompose hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>), mimicking peroxidase (PO) activity. The most effective nanoPO (nPO) was selected for developing ABSs targeting L-lactate. Consequently, several Fc<i>b</i><sub>2</sub>/nPO-based ABSs with enhanced sensitivity to L-lactate were developed, demonstrating mediated ET between Fc<i>b</i><sub>2</sub> and the GE surface. The positive effect of noble metal NPs on Fc<i>b</i><sub>2</sub>-based sensor sensitivity may be explained by the synergy between their dual roles as both PO mimetics and electron transfer mediators. Furthermore, our findings provide preliminary data that may prompt a re-evaluation of the mechanism of L-lactate oxidation in Fc<i>b</i><sub>2</sub>-mediated catalysis. Previously, it was believed that L-lactate oxidation via Fc<i>b</i><sub>2</sub> catalysis did not produce H<sub>2</sub>O<sub>2</sub>, unlike catalysis via L-lactate oxidase. Our initial research revealed that the inclusion of nPO in Fc<i>b</i><sub>2</sub>-based ABSs significantly increased their sensitivity. Employing other PO mimetics in ABSs for L-lactate yielded similar results, reinforcing our hypothesis that trace amounts of H<sub>2</sub>O<sub>2</sub> may be generated as a transient intermediate in this reaction. The presence of nPO enhances the L-lactate oxidation rate through H<sub>2</sub>O<sub>2</sub> utilization, leading to signal amplification and heightened bioelectrode sensitivity. The proposed ABSs have been successfully tested on blood serum and fermented food samples, showing their promise for L-lactate monitoring in medicine and the food industry. Biosensor ; Peroxidase ; Nanoparticle ; Chemistry ; Nanotechnology ; Sensitivity (control systems) ; Materials science ; Enzyme ; Biochemistry ; Engineering Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Zhiwei Ma | Yongkang Tan | Xintian Cai | Xue Chen | Tan Shi | Jianfeng Jin | Yifang Ouyang | Qing Peng
Source: Crystals (article, 2024-11-02)
Field: Materials Science — Materials Chemistry

Assessment of Classical Force-Fields for Graphene Mechanics The unique properties of graphene have attracted the interest of researchers from various fields, and the discovery of graphene has sparked a revolution in materials science, specifically in the field of two-dimensional materials. However, graphene synthesis’s costly and complex process significantly impairs researchers’ endeavors to explore its properties and structure experimentally. Molecular dynamics simulation is a well-established and useful tool for investigating graphene’s atomic structure and dynamic behavior at the nanoscale without requiring expensive and complex experiments. The accuracy of the molecular dynamics simulation depends on the potential functions. This work assesses the performance of various potential functions available for graphene in mechanical properties prediction. The following two cases are considered: pristine graphene and pre-cracked graphene. The most popular fifteen potentials have been assessed. Our results suggest that diverse potentials are suitable for various applications. REBO and Tersoff potentials are the best for simulating monolayer pristine graphene, and the MEAM and the AIREBO-m potentials are recommended for those with crack defects because of their respective utilization of the electron density and inclusion of the long-range interaction. We recommend the AIREBO-m potential for a general case of classical molecular dynamics study. This work might help to guide the selection of potentials for graphene simulations and the development of further advanced interatomic potentials. Graphene ; Classical mechanics ; Mechanics ; Physics ; Materials science ; Nanotechnology Graphene research and applications ; Carbon Nanotubes in Composites ; Force Microscopy Techniques and Applications