jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hongzhao Wang | Yuntao Cun | Minxuan Wang | Xiaoyu Du | Zhenwu Yang | Hao Wang | Jun Zhang | Pengyu Wang | Yue Feng | Yushan Zhu
Source: Communications Biology (article, 2025-06-17)
Field: Chemistry — Organic Chemistry

Computational loop reconstruction based design of efficient PET hydrolases Enzymatic PET depolymerization represents a promising approach for establishing a circular economy for PET plastics. Nonetheless, limitations in enzyme activity persist as significant challenges to its industrial application. In this research, the backbone structure of the β6-β7 loop for PET hydrolase Bhr-PETase derived from the thermophilic bacterium HR29 was reconstructed by introducing double mutations (H218N/F222M), resulting in variant Bhr-NMT with high thermal stability (T<sub>m</sub> = 92.9 °C) and 87% increase in activity. Moreover, the loop reconstruction mutations are transplanted into the engineered PET hydrolases LCC-ICCG and Kubu-P<sup>M12</sup>, resulting variants LCC-ICCG-NM (T<sub>m</sub> = 92.4 °C) and Kubu-P<sup>M12</sup>-NM (T<sub>m</sub> = 92.9 °C). Under high substrate concentration (165 g kg<sup>-1</sup>) and an enzyme loading of 0.5 mg<sub>enzyme</sub> g<sub>PET</sub><sup>-1</sup>, the designed variants Bhr-NMT, LCC-ICCG-NM, and Kubu-P<sup>M12</sup>-NM achieve an overall conversion of 93%, 90%, and 94%, respectively, outperforming the benchmark LCC-ICCG (85%). Notably, under reduced enzyme loading (0.3 mg<sub>enzyme</sub> g<sub>PET</sub><sup>-1</sup>), Kubu-P<sup>M12</sup>-NM still reaches an overall conversion of 91%, which is significantly superior to benchmarks Kubu-P<sup>M12</sup> (83%) and LCC-ICCG (71%). Overall, the engineered PET hydrolases demonstrate significant potential for industrial PET waste recycling. Loop (graph theory) ; Computer science ; Mathematics Advanced Polymer Synthesis and Characterization ; Parallel Computing and Optimization Techniques
Authors: Qi Huang | Yedi Li | Lei Zhu | Qibin Zhao | Wenjie Yu
Source: npj Computational Materials (article, 2025-05-26)
Field: Materials Science — Materials Chemistry

Unified multimodal multidomain polymer representation for property prediction Polymer property prediction is a critical task in polymer science. Conventional approaches typically rely on a single data modality or a limited set of modalities, which constrains both predictive accuracy and practical applicability. In this paper, we present Uni-Poly, a novel framework that integrates diverse data modalities to achieve a comprehensive and unified representation of polymers. Uni-Poly encompasses all commonly used structural formats, including SMILES, 2D graphs, 3D geometries, and fingerprints. In addition, it incorporates domain-specific textual descriptions to enrich the representation. Experimental results demonstrate that Uni-Poly outperforms all single-modality and multi-modality baselines across various property prediction tasks. The integration of textual descriptions provides complementary information that structural representations alone cannot capture. These findings underscore the value of leveraging multimodal and domain-specific information to enhance polymer property prediction, thereby advancing high-throughput screening and the discovery of novel polymer materials. Representation (politics) ; Property (philosophy) ; Computer science ; Polymer ; Materials science ; Philosophy ; Composite material Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Software Engineering Research
Authors: K. Wijaya | Lina Jaya Diguna | Annisa Tsalsabila | Indra Jaya Budiarso | Hermawan Judawisastra | Arramel Arramel | Ferry Anggoro Ardy Nugroho | Muhammad Danang Birowosuto | Arie Wibowo
Source: RSC Sustainability (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

2D transition metal dichalcogenides for photovoltaics, hydrogen production, and CO <sub>2</sub> photoreduction The transition from fossil-based to solar-based energy sources is essential to minimize greenhouse gas emissions. Transition metal ; Hydrogen ; Metal ; Energy (signal processing) ; Greenhouse gas ; Energy transformation ; Energy transition 2D Materials and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Aleksandra Jankowska | Natalia Kokowska | Klaudia Fidowicz | Małgorzata Rutkowska | Andrzej Kowalczyk | W. Mozgawa | Irena Brunarska | Lucjan Chmielarz
Source: Catalysts (article, 2025-01-11)
Field: Materials Science — Materials Chemistry

Catalytic Performance of Ti-MCM-22 Modified with Transition Metals (Cu, Fe, Mn) as NH3-SCR Catalysts In the presented work, titanosilicate with the MWW structure (Ti-MWW) was hydrothermally synthesized using boron and titanium precursors, with piperidine as a structure-directing agent. The resulting layered zeolite precursor, with a Si/Ti molar ratio of 50, was treated in an HNO3 solution to remove extraframework Ti and B species. The acid-modified zeolite was functionalized with transition metal cations (Cu2+, Fe2+, Mn2+) and trinuclear oligocations (Fe(3) and Mn(3)). The application of this catalytic system is supported by the presence of titanium in the catalytic support structure—similar to a commercial system, V2O5–TiO2. The obtained samples were characterized with respect to their structure (P-XRD, DRIFT), textural parameters (low-temperature N2 sorption), surface acidity (NH3-TPD), transition metal content (ICP-OES) and form (UV–vis DRS) as well as catalyst’s reducibility (H2-TPR). Ti-MWW zeolite samples modified with transition metals were evaluated as catalysts for the selective catalytic reduction of NO with ammonia (NH3-SCR). The effective temperature range for the NO conversion varied depending on the type of active phase used to functionalize the porous support. The catalytic performance was influenced by transition metal content, its form, and accessibility for reactants as well as interactions between the active phase and titanium-containing support. Among the catalysts tested, the copper-modified Ti-MWW zeolite showed the most promising results, maintaining 90% NO conversion rates across a relatively broad temperature range from 200 to 325 °C. This catalyst meets the requirements of modern NH3-SCR installations, which aim to operate in the low-temperature region, below 250 °C. Catalysis ; Transition metal ; Zeolite ; Inorganic chemistry ; Materials science ; Selective catalytic reduction ; Titanium ; Ammonia ; Chemical engineering ; Chemistry ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Zeolite Catalysis and Synthesis ; Ammonia Synthesis and Nitrogen Reduction
Authors: Prajakta P. Baikar | Guruprasad R. Mavlankar | Ashok M. Chavan | Deepa N. Rangadal | Minakshi N. Bhatu | Pravin M. Tirmali | Shubhangi Patil
Source: ChemistrySelect (article, 2025-10-01)
Field: Materials Science — Biomaterials

Synthesis of Ag@ZnO/Cellulose Nanocomposites using <i>Blumea Lacera</i> Plant for Antibacterial Activity and Removal Of Methylene Blue Abstract The synergistic effect of bimetallic nanoparticles is one of the breakthrough while working on development of non‐noble metal‐based catalyst. This study delivers the green synthesis of bimetallic nanocomposites using silver and zinc oxide nanoparticles along with nanocellulose, which not only acts as a passive carrier but an active participant. The cellulose‐based bimetallic nanocomposite materials include in situ‐synthesized silver and zinc oxide nanoparticles (NPs) that function as a bio‐reductant and are derived from the aqueous extract of the leaves of the medicinally significant plant Blumea lacera . The synthesized bimetallic cellulose nanocomposite material was analyzed using XRD, UV, FTIR, SEM/EDX, BET, and NTA. The presence of Ag, ZnO, and Ag@ZnO components was verified by the SEM and EDX spectra. The NTA was used to determine the average size of the Ag@ZnO, Ag, and ZnO nanoparticles produced, which were 17, 14, and 33 nm, respectively. The Ag 50 @ZnO 50 /CNC was shown to be an efficient photocatalytic ability in the degradation of methylene blue in the presence of sunlight, showing a significant photodegradation efficiency of 92%. The same nanocomposite was studied for its antibacterial activity, which is effective against both gram‐positive and gram‐negative bacteria. These findings conclude synergy of silver, zinc oxide, and cellulose as nanocomposites. Bimetallic strip ; Methylene blue ; Nanocomposite ; Zinc ; Nanoparticle ; Photodegradation ; Antibacterial activity Advanced Cellulose Research Studies ; Nanoparticles: synthesis and applications
Authors: Ertan Turhan | Christopher Pötzl | Dörte Brandis | Federico Faglia | Milan Zachrdla | Dennis Kurzbach
Source: Chemistry - A European Journal (article, 2025-08-08)
Field: Chemistry — Spectroscopy

Deep Learning for Hyperpolarized NMR of Intrinsically Disordered Proteins without Resolution Loss: Access to Short‐Lived Intermediates The inherently low sensitivity of solution-state Nuclear Magnetic Resonance (NMR) has long limited its ability to characterize transient biomolecular states at atomic resolution. While dissolution dynamic nuclear polarization (dDNP) offers a compensating signal enhancement, its broader use has been hindered by rapid polarization decay, causing severe spectral distortion. Here, we introduce HyperW-Decon, an approach that enables high-sensitivity, high-resolution NMR of biomolecules in solution. HyperW-Decon combines two key aspects: (i) the use of hyperpolarized water (HyperW) to transfer polarization to proteins through rapid proton exchange; and (ii) a theory-driven, machine learning (ML)-based deconvolution method that corrects polarization-induced artifacts without requiring external reference signals. This approach is based on a first-principles understanding of dDNP line shapes and delivers a scalable solution to spectral distortion. Applied to intrinsically disordered proteins (IDPs) involved in biomineralization, HyperW-Decon reveals previously inaccessible, short-lived ion-peptide encounter complexes with residue resolution. Intrinsically disordered proteins ; High resolution ; Chemistry ; Nuclear magnetic resonance ; Materials science ; Chemical physics ; Physics ; Geography Advanced NMR Techniques and Applications ; Enzyme Structure and Function ; Protein Structure and Dynamics
Authors: Aamod V. Desai | Stefano Canossa | E.A. Chernova | Simon M. Vornholt | Konstantin Stracke | Jack D. Evans | E. Eja Petersen | Stefan Wuttke | Romy Ettlinger
Source: Advanced Materials (article, 2025-05-15)
Field: Chemistry — Inorganic Chemistry

Retrospective Review on Reticular Materials: Facts and Figures Over the Last 30 Years The field of reticular materials, such as metal-organic frameworks (MOFs) and covalent organic frameworks (COFs), is expanding continuously - be it in terms of novel structures, advanced characterization techniques, or record-breaking physical properties for applications. This timeline review reflects on the progress over the past 30 years, complemented by input from the community of active researchers. Owing to a global, crowdsourced survey of 228 researchers that is conducted through an online questionnaire, recent insights into the demographics of the field are given. Besides revealing how it works, publish, and interact, the review highlights both academic and industrial milestones. The contemporary trends are described, both at the level of material development and their suitability for a range of applications. To pave the way for newcomers to the field, some remaining challenges and steps to overcome them are discussed. The findings from this contemplative review aim to shape the future course of research in this domain. Timeline ; Publication ; Nanotechnology ; Contemplation ; Field (mathematics) ; Demographics ; Engineering ethics ; Data science ; Characterization (materials science) ; Computer science ; Materials science ; Engineering ; History ; Sociology ; Epistemology ; Political science ; Archaeology Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques
Authors: Moritz R. Schäfer | Nico Segreto | Fabian Zills | Christian Holm | Johannes Kästner
Source: Journal of Chemical Information and Modeling (article, 2025-07-30)
Field: Materials Science — Materials Chemistry

Apax: A Flexible and Performant Framework for the Development of Machine-Learned Interatomic Potentials We introduce Atomistic learned potentials in JAX (apax), a flexible and efficient open source software package for training and inference of machine-learned interatomic potentials. Built on the JAX framework, apax supports GPU acceleration and implements flexible model abstractions for fast development. With features such as kernel-based data selection, well-calibrated uncertainty estimation, and enhanced sampling, it is tailored to active learning applications and ease of use. The features and design decisions made in apax are discussed before demonstrating some of its capabilities. First, a data set for the room-temperature ionic liquid EMIM<sup>+</sup>BF<sub>4</sub><sup>-</sup> is created using active learning. It is highlighted how continuously learning models between iterations can reduce training times up to 85% with only a minor reduction of the models' accuracy. Second, we show good scalability in a data-parallel training setting. We report that a Gaussian Moment Neural Network model, as implemented in apax, achieves higher accuracy and up to 10 times faster inference times than a performance-optimized Allegro model. A recently published Li<sub>3</sub>PO<sub>4</sub> data set, reported with comparable accuracy and inference performance metrics, is used as a point of comparison. Moreover, the inference speeds of the available simulation engines are compared. Finally, to highlight the modularity of apax, an equivariant message-passing model is trained as a shallow ensemble and used to perform uncertainty-driven dynamics. Interatomic potential ; Computer science ; Development (topology) ; Chemistry ; Molecular dynamics ; Computational chemistry ; Mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Electrochemical Analysis and Applications
Authors: Abdelreheem Abdelfatah Saddik | Mostafa Sayed | Ahmed A. K. Mohammed | Mohamed Abdel‐Hakim | Mervat Ahmed
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Molecular design and performance of emissive amide-containing compounds as corrosion inhibitors: synthesis, electrochemical evaluation, DFT calculations and molecular dynamics simulations Corrosion presents a significant challenge across various industries, resulting in considerable economic losses and safety risks. Organic compounds that contain aryl moieties and hetero atoms like nitrogen and oxygen have potential applications as efficient inhibitors and coating layers for the surface of metals. Herein, we investigate the corrosion inhibition of mild steel in 1.0 M H<sub>2</sub>SO<sub>4</sub> using newly synthesized amide-containing compounds with naphthalene (naphthamide 6C-9C) or benzene (benzamide 6C-9C) structures. Characterization of these inhibitors <i>via</i> IR and NMR spectroscopy confirmed their chemical structures. Electrochemical analyses, including open circuit potential and potentiodynamic polarization tests, showed that these compounds significantly reduce the corrosion rate of mild steel. They achieved inhibition efficiencies up to 80% at optimal concentrations. The enhanced performance of these inhibitors is linked to their greater molecular weight and longer alkyl chains, which improve adsorption and surface coverage. Photophysical investigations revealed notable solvatochromic effects and red shifts in polar solvents, indicating strong interactions with the environment. Density Functional Theory (DFT) calculations provided further insights into the molecular structure, electronic distributions, and adsorption behavior, confirming the higher efficiency of series naphthamide 6C-9C compared to benzamide 6C-9C. Moreover, molecular Dynamics (MD) simulations corroborated the formation of stable protective layers on the metal surface. From the DFT calculations it is evidently that naphthamide 9C exhibited a smaller HOMO-LUMO energy gap compared to compound benzamide 9C, indicating higher reactivity and greater inhibitory efficiency. The integration of experimental and theoretical findings confirms that amide-containing naphthalene and benzene derivatives are highly effective corrosion inhibitors, suitable for industrial applications. Amide ; Moiety ; Molecular dynamics ; Naphthalene ; Electrochemistry ; Benzene ; Corrosion ; Chemistry ; Computational chemistry ; Combinatorial chemistry ; Benzene derivatives ; Organic chemistry ; Physical chemistry ; Chemical synthesis Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Analytical Chemistry and Sensors
Authors: Panlong Li | Przemysław Galek | Julia Grothe | Stefan Kaskel
Source: Chemical Science (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Carbon-based iontronics – current state and future perspectives Over the past few decades, carbon materials, including fullerenes, carbon nanotubes, graphene, and porous carbons, have achieved tremendous success in the fields of energy, environment, medicine, and beyond, through their development and application. Due to their unique physical and chemical characteristics for enabling simultaneous interaction with ions and transport of electrons, carbon materials have been attracting increasing attention in the emerging field of iontronics in recent years. In this review, we first summarize the recent progress and achievements of carbon-based iontronics (ionic sensors, ionic transistors, ionic diodes, ionic pumps, and ionic actuators) for multiple bioinspired applications ranging from information sensing, processing, and actuation, to simple and basic artificial intelligent reflex arc units for the construction of smart and autonomous iontronics. Additionally, the promising potential of carbon materials for smart iontronics is highlighted and prospects are provided in this review, which provide new insights for the further development of nanostructured carbon materials and carbon-based smart iontronics. Current (fluid) ; State (computer science) ; Carbon fibers ; Political science ; Computer science ; Engineering ; Electrical engineering ; Algorithm Graphene research and applications ; Semiconductor materials and devices ; Carbon Nanotubes in Composites
Authors: Lucas Tonetti Teixeira | Marcos Medeiros | Liying Liu | Vinicius Novaes Park | Célio Valente-Rodriguez | Sônia Letichevsky | Humberto V. Fajardo | Rogério Navarro Correia de Siqueira | M.E.H. Maia da Costa | Amilton Barbosa Botelho
Source: Catalysts (article, 2025-10-01)
Field: Materials Science — Materials Chemistry

Sustainable Synthesis of CoFe2O4/Fe2O3 Catalyst for Hydrogen Generation from Sodium Borohydride Hydrolysis Hydrogen has been explored as a greener alternative for greenhouse gas emissions reduction. Sodium borohydride (NaBH4) is a favorable hydrogen carrier due to its high hydrogen content, safe handling, and rapid hydrogen release. This work presents a novel synthesis of the catalyst CoFe2O4/Fe2O3 using nanocellulose fibers (TCNF) as reactive templates for metal adsorption and subsequent calcination. The resulting material was tested for H2 production from basic NaBH4 aqueous solutions (10–55 °C). The catalyst’s composition is 74.8 wt% CoFe2O4, 25 wt% Fe2O3, and 0.2 wt% Fe2(SO4)3 with agglomerated spheroidal particles (15–20 nm) and homogeneous Fe and Co distribution. The catalyst produced 1785 mL of H2 in 15 min at 25 °C (50 mg catalyst, 4.0% NaBH4, and 2.5 wt% NaOH), close to the stoichiometric maximum (2086 mL). The maximum H2 generation rate (HGR) reached 3.55 L min−1 gcat−1 at 40 °C. Activation energies were determined using empirical (38.4 ± 5.3 kJ mol−1) and Langmuir–Hinshelwood (L–H) models (42.2 ± 5.8 kJ mol−1), consistent with values for other Co-ferrite catalysts. Kinetic data fitted better to the L–H model, suggesting that boron complex adsorption precedes H2 evolution. Hydrogen production ; Sodium borohydride ; Catalysis ; Hydrogen ; Adsorption ; Stoichiometry ; Boron ; Aqueous solution Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Catalysis and Hydrodesulfurization Studies
Authors: Alexa-Maria Croitoru | Adelina-Gabriela Niculescu | Alexandra Cătălina Bîrcă | Dan Eduard Mihăiescu | Marius Rădulescu | Alexandru Mihai Grumezescu
Source: Nanomaterials (review, 2025-06-11)
Field: Chemistry — Spectroscopy

Nanostructured Aerogels for Water Decontamination: Advances, Challenges, and Future Perspectives Water contamination with toxic pollutants such as heavy metals, oil spills, organic and inorganic dyes, pesticides, etc., causes severe environmental and human health pollution. Aerogels have gained increasing attention in recent years as promising adsorbents due to their outstanding properties. This paper critically evaluates the recent advancements in aerogel-based materials, highlighting their challenges, limitations, and practical applications in large-scale experiments. The influence of key parameters such as adsorbent dosage, solution pH, ionic strength, and temperature is also discussed. Integrating nanotechnology and advanced manufacturing methods, a new generation of high-performance adsorbents with increased sorption capacity and reusability could be developed. Additionally, pilot studies and field trials are highlighted in this review, showing aerogels' practical and real-world applications. Although various gaps in the production process that limit aerogel implementation in the market still exist, the research progress in the field shows that novel aerogels could be used in real wastewater treatment in the future. This review underscores the need for future research to develop advanced aerogel-based materials using green and sustainable synthesis methods that can lead to full-scale application. Human decontamination ; Nanotechnology ; Materials science ; Engineering ethics ; Astrobiology ; Waste management ; Engineering ; Physics Aerogels and thermal insulation
Authors: Yong Guo | Qingshan Yang | Siqi Huo | Boyou Hou | Pooya Jafari | Tao Chu | Hao Wang | Pingan Song
Source: Macromolecular Materials and Engineering (article, 2025-09-08)
Field: Materials Science — Polymers and Plastics

Phosphorus‐Free Flame‐Retardant Strategies for Epoxy Resins ABSTRACT Driven by the principles of sustainable development and green chemistry, phosphorus‐free flame‐retardant systems have become a key focus in the development of high‐performance polymers because they feature improved ecological safety relative to phosphorus‐based systems. This review focuses on two main phosphorus‐free flame‐retardant strategies: (i) additive phosphorus‐free flame retardants and (ii) intrinsically phosphorus‐free flame‐retardant epoxy resins. Emphasis is placed on the relationship between chemical structure and comprehensive properties, including flame retardancy, thermal properties, and mechanical performance. The flame‐retardant modes‐of‐action for the phosphorus‐free flame‐retardant epoxy systems are also summarized. Finally, current challenges and future development opportunities are presented. This work is expected to facilitate the development of phosphorus‐free flame‐retardant systems. Epoxy ; Work (physics) ; Sustainable development ; Fire retardant ; Polymer ; Focus (optics) Flame retardant materials and properties ; Photopolymerization techniques and applications ; Epoxy Resin Curing Processes