jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaotang Chen | Junke Wang | Xiao‐Qing Zhu | Guang‐Bin Shen
Source: Biomolecules (article, 2025-11-15)
Field: Chemistry — Organic Chemistry

Evaluations of Quinone/Hydroquinone Couples Acting as Two Hydrogen Atoms Antioxidants, Radical Quenchers, and Hydrogen Atom Abstractors Quinone/hydroquinone couples play a crucial role in a variety of biochemical processes and chemical syntheses. Extending from our previous work, a practical dataset including the thermodynamic driving forces of 12 chemical processes for 118 quinone/hydroquinone couples accepting or releasing two hydrogen atoms in DMSO is established. The dataset serves as a foundation for assessing and discussing the thermodynamic capabilities of hydroquinones acting as two-hydrogen-atoms antioxidants or radical quenchers, quinones and semiquinone radicals acting as hydrogen atoms abstractors, and quinone/hydroquinone couples acting as dehydrogenation and hydrogenation reagents. The fundamental thermodynamic knowledge is expected to further promote the broader application of quinone/hydroquinone couples in the field of chemical antioxidation and redox reactions. Dehydrogenation ; Hydrogen ; Radical ; Semiquinone ; Hydrogen atom ; Atom (system on chip) Free Radicals and Antioxidants ; Metal-Catalyzed Oxygenation Mechanisms ; Coenzyme Q10 studies and effects
Authors: Fabian Garmroudi | Simone Di Cataldo | Michael Parzer | Jennifer Coulter | Yutaka Iwasaki | Matthias Grasser | Simon Stockinger | Stephan Pázmán | Sandra Witzmann | Alexander Riss | H. Michor | R. Podloucky | Sergii Khmelevskyi | Antoine Georges | Karsten Held | Takao Mori | E. Bauer | Andrej Pustogow
Source: arXiv (Cornell University) (preprint, 2025-01-09)
Field: Materials Science — Materials Chemistry

Energy filtering-induced ultrahigh thermoelectric power factors in Ni$_3$Ge Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Novel pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh power factors in Ni$_3$Ge through a new materials design principle. When overlapping flat and dispersive bands are engineered to the Fermi level, charge carriers can undergo intense interband scattering, yielding an energy filtering effect similar to what has long been predicted in certain nanostructured materials. Via a multi-step DFT-based screening method developed herein, we discover a new family of L1$_2$-ordered binary compounds with ultrahigh power factors up to 11 mW m$^{-1}$ K$^{-2}$ near room temperature, which are driven by an intrinsic phonon-mediated energy filtering mechanism. Our comprehensive experimental and theoretical study of these new intriguing materials paves the way for understanding and designing high-performance scattering-tuned metallic thermoelectrics. Seebeck coefficient ; Thermoelectric effect ; Materials science ; Energy (signal processing) ; Power (physics) ; Engineering physics ; Thermoelectric materials ; Optoelectronics ; Nuclear engineering ; Electrical engineering ; Physics ; Thermodynamics ; Engineering Advanced Thermoelectric Materials and Devices ; Intermetallics and Advanced Alloy Properties ; Machine Learning in Materials Science
Authors: Varagnolo, Antonio | Romano, Giuseppe | Pestourie, Raphaël
Source: arXiv (Cornell University) (article, 2025-11-25)
Field: Materials Science — Materials Chemistry

Physics Enhanced Deep Surrogates for the Phonon Boltzmann Transport Equation Designing materials with controlled heat flow at the nano-scale is central to advances in microelectronics, thermoelectrics, and energy-conversion technologies. At these scales, phonon transport follows the Boltzmann Transport Equation (BTE), which captures non-diffusive (ballistic) effects but is too costly to solve repeatedly in inverse-design loops. Existing surrogate approaches trade speed for accuracy: fast macroscopic solvers can overestimate conductivities by hundreds of percent, while recent data-driven operator learners often require thousands of high-fidelity simulations. This creates a need for a fast, data-efficient surrogate that remains reliable across ballistic and diffusive regimes. We introduce a Physics-Enhanced Deep Surrogate (PEDS) that combines a differentiable Fourier solver with a neural generator and couples it with uncertainty-driven active learning. The Fourier solver acts as a physical inductive bias, while the network learns geometry-dependent corrections and a mixing coefficient that interpolates between macroscopic and nano-scale behavior. PEDS reduces training-data requirements by up to 70% compared with purely data-driven baselines, achieves roughly 5% fractional error with only 300 high-fidelity BTE simulations, and enables efficient design of porous geometries spanning 12-85 W m$^{-1}$ K$^{-1}$ with average design errors of 4%. The learned mixing parameter recovers the ballistic-diffusive transition and improves out of distribution robustness. These results show that embedding simple, differentiable low-fidelity physics can dramatically increase surrogate data-efficiency and interpretability, making repeated PDE-constrained optimization practical for nano-scale thermal-materials design. Solver ; Boltzmann equation ; Mixing (physics) ; Boltzmann constant ; Operator (biology) ; Surrogate model ; Phonon ; Flow (mathematics) ; Fourier transform Machine Learning in Materials Science ; Thermal properties of materials ; Model Reduction and Neural Networks
Authors: Nguyen Dac Dien | Thị Thu Hà Phạm | Xuan Hoa Vu | Ngô Thị Lan | Trần Thu Trang | Pham Thi Nga | Phạm Thế Chính | Truong Xuan Vuong | Thi Thu Thuy Nguyen | Cao Thanh Hải | Tran Thi Kim | Trần Thị Hương Giang | Thanh Binh Pham | Nguyễn Trọng Nghĩa | Duc‐Toan Nguyen
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fabrication and the highly sensitive SERS performance of Ag-decorated ZnO flower-like microrods for methidathion detection Fabrication process, morphology of Ag-decorated ZnO flower-like microrods, the typical SERS spectrum and the role of ZnO/Ag heterostructure in enhancing Raman signal for methidathion detection. Fabrication ; Raman spectroscopy ; Heterojunction ; SIGNAL (programming language) ; Nanostructure ; Nanosensor Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Nanomaterials in Catalysis
Authors: Aygul Z. Ibatova | Chou‐Yi Hsu | Indah Raya
Source: Advanced Chemical Systems and Engineering (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Smart Polymers Through Mechanochemistry: Pathways to Multifunctional and Sustainable Systems Polymer ; Key (lock) ; Work (physics) ; Component (thermodynamics) Polymer composites and self-healing
Authors: Yongmei Han | Yucheng Li | Xue Yang | Yibo Hu | Yuandong Ning | Meng Gu | G.Y. Zhai | Sihan Yang | Jingkun Chen | Naixin Li | Kuan Ren | Jing‐Tai Zhao | Qianli Li
Source: Molecules (article, 2025-08-26)
Field: Materials Science — Materials Chemistry

High-Performance X-Ray Detection and Optical Information Storage via Dual-Mode Luminescent Modulation in Na3KMg7(PO4)6:Eu Lanthanide-doped inorganic luminescent materials have been extensively studied and applied in X-ray detection and imaging, anti-counterfeiting, and optical information storage. However, many reported rare-earth-based luminescent materials show only single-mode optical responses, which limits their applications in complex scenarios. Here, we report a novel Na<sub>3</sub>KMg<sub>7</sub>(PO<sub>4</sub>)<sub>6</sub>:Eu phosphor synthesized by a simple high-temperature solid-state method. The multi-color luminescence of Eu<sup>2+</sup> and Eu<sup>3+</sup> ions in a single matrix of Na<sub>3</sub>KMg<sub>7</sub>(PO<sub>4</sub>)<sub>6</sub>:Eu, known as radio-photoluminescence, is achieved through X-ray-induced ion reduction. It demonstrated a good linear response (R<sup>2</sup> = 0.9897) and stable signal storage (storage days > 50 days) over a wide range of X-ray doses (maximum dose > 200 Gy). In addition, after X-ray irradiation, this material exhibits photochromic properties ranging from white to brown in a bright field and shows remarkable bleaching and recovery capabilities under 254 nm ultraviolet light or thermal stimulation. This dual-modal luminescent phosphor Na<sub>3</sub>KMg<sub>7</sub>(PO<sub>4</sub>)<sub>6</sub>:Eu, which combines photochromism and radio-photoluminescence, presents a dual-mode X-ray detection and imaging strategy and offers a comprehensive and novel solution for applications in anti-counterfeiting and optical information encryption. Dual mode ; Luminescence ; Dual (grammatical number) ; Modulation (music) ; X-ray ; Optoelectronics ; Mode (computer interface) ; Materials science ; Physics ; Optics ; Computer science ; Electronic engineering ; Engineering ; Operating system Luminescence Properties of Advanced Materials ; Lanthanide and Transition Metal Complexes ; Crystal Structures and Properties
Authors: Supawitch Hoijang | Supon Ananta
Source: ScienceAsia (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Surface modification of magnetic nanoparticles for selective adsorption of organic dyes: A mini-review This review explores the development of magnetic nanoparticles as effective adsorbents for the selective removal of anionic and cationic dyes from wastewater.The inherent magnetic separation feature of these adsorbents allows for easy recovery and reuse.By employing surface modification techniques, the selectivity of these magnetic nanoparticles can be enhanced through the incorporation of various surface modifiers.This review also highlights other factors influencing the selectivity of magnetic adsorbents.Despite promising results in the literature, further research is needed to address the limited studies on other pollutant types and to improve the selectivity of magnetic adsorbents for specific dyes.This review also aims to provide a foundational framework for the future design of advanced magnetic adsorbents in wastewater treatment applications. Adsorption ; Surface modification ; Magnetic nanoparticles ; Nanoparticle ; Chemistry ; Selective adsorption ; Chemical engineering ; Materials science ; Nanotechnology ; Organic chemistry ; Physical chemistry Nanomaterials for catalytic reactions ; Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal
Authors: Yucheng Wang | Fangzhe Lu | Jindi Yuan | Li Xu | Juanqin Xue | Qing‐Yuan Yang
Source: Chinese Journal of Chemistry (article, 2025-12-22)
Field: Materials Science — Materials Chemistry

Thiadiazole‐Linked Covalent Organic Frameworks for Efficient Separation of Propylene Comprehensive Summary The construction of functional and robust covalent organic frameworks (COFs) for gas separation, particularly for the efficient removal of CO 2 from propylene (C 3 H 6 ), is both significant and challenging. Herein, thiadiazole‐linked COFs were reported by postsynthetic modification (PSM) of hydrazone‐linked COFs with Lawesson's reagent (LR). The as‐prepared thiadiazole‐linked COFs not only retain porosity and crystallinity but also enhance their chemical stability. Furthermore, both thiadiazole‐linked COFs demonstrate excellent C 3 H 6 adsorption capacity. Notably, TDA‐Ta‐ODH‐COF exhibits higher C 3 H 6 adsorption capacity, which can separate C 3 H 6 from the C 3 H 6 /CO 2 mixture. Dynamic separation results at 298 K and 1 bar indicate that CO 2 first breaks through the bed at 80 min/g due to the higher adsorption affinity of C 3 H 6 . C 3 H 6 is not detected until 100 min/g. Consequently, this process yields a polymer‐grade C 3 H 6 output of 2.01 mmol/g. In addition, TDA‐Ta‐ODH‐COF also has the potential to separate polymer‐grade C 3 H 6 from a ternary mixture of C 3 H 6 /CH 4 /CO 2 (1/1/1). The observed adsorption disparity originates from the abundant heteroatomic sites (N, O, S) in the thiadiazole‐linked COFs, which exhibit distinct adsorption affinities for C 3 H 6 , CH 4 , and CO 2 . A suitable isosteric heat of adsorption ( Q st ) provides sufficient driving force for selective capture while facilitating low‐cost and efficient regeneration. This work presents a facile protocol for fabricating stable and functional COFs, providing references for gas adsorption and separation applications. Adsorption ; Ternary operation ; Covalent bond ; Reagent ; Crystallinity ; Porosity ; Covalent organic framework Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Denise Bellotti | Silvia Leveraro | Gianpiero Adami | Valentina Albanese | S. Berto | R. Bonsignore | E. Garribba | Remo Guerrini | A. Merlino | S. Pacifico | Maurizio Remelli
Source: Institutional Research Information System University of Ferrara (University of Ferrara) (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Thermodynamic and spectroscopic analysis of peptide-based enzyme mimics containing the ATCUN site Enzyme mimics (EMs) are molecular entities that typically replicate the binding and catalytic function of natural enzymes [1]. In this work we focus on peptide-based EMs with an ATCUN (Amino-Terminal Copper and Nickel) binding site, in order to promote a multitarget antimicrobial mechanism. Our approach in designing novel EMs relies on synthetic branched peptides to generate a previously unexplored category of EMs. A biocompatible central scaffold serves as the core of the EM structure, to which various oligopeptides can be attached [2,3]. The presented work consists of a preliminary study of two selected oligopeptides: AAHAWG-NH2 and AAHAWGELLKKLLEELKG-NH2. The peptide ability to form stable Cu(II) complexes has been investigated, together with the ability to generate reactive oxygen species. Indeed, the presence of an ATCUN motif can lead to an increased antimicrobial power, due to copper catalytic action. Potentiometric titrations, mass spectrometry and different spectroscopic techniques (e.g. UV-Vis absorption, circular dichroism) have been employed to thoroughly study the metal interaction with the selected peptides (Figure 1). Financial support of the National Recovery and Resilience Plan (NRRP), Mission 4 Component 2 Investment 1.1 – NextGenerationEU (grant PRIN PNRR 2022-P2022EMY52; CUP F53D23008960001; project title: “EnzyMime – Biocompatible and sustainable enzyme mimics based on metal complexes with peptide derivatives: synthesis, characterization and potential biological applications”) is gratefully acknowledge. Biocompatible material ; Peptide ; Enzyme ; Potentiometric titration ; Active site ; Catalysis ; Oligopeptide ; Metal Metal-Catalyzed Oxygenation Mechanisms ; Metal complexes synthesis and properties ; Ferrocene Chemistry and Applications
Authors: Luthfina Adhwa Safitri | Hilda Aprilia Wisnuwardhani | Taufik Muhammad Faqih
Source: Jurnal Riset Farmasi (article, 2025-07-20)
Field: Chemistry — Physical and Theoretical Chemistry

Studi Interaksi Monomer Fungsional dengan Senyawa Ritonavir Abstract. Ritonavir (RTV) is a Human Immunodeficiency Virus (HIV) drug that has a narrow therapeutic window so its use requires monitoring of drug levels in the blood. Currently, there is no optimal Ritonavir analysis method for determining Ritonavir levels in preparations and biological matrices. Therefore, it is necessary to develop an analytical method using molecularly imprinted polymer (MIP) which is expected to increase the specificity of the RTV analytical method. In this study, functional monomers were determined, which are important components in the synthesis of MIPs. The selection of functional monomers was determined computationally by the Density Functional Theory (DFT) method using Gaussian®16 and GFN2-xTB software. Visualization was performed with BIOVIA Discovery Studio software. Functional monomers wereِ determined basedِ onِ theِ values ِofِ binding energy (∆E)ِ and ِGibbsِ freeِ energyِ (∆G). The number of hydrogen bonds formed between RTV and functional monomers was also used as a basis for determination. The results showed that the functional monomers that interacted best with RTV were vinylglycine ِwithِ ∆Eِ valuesِ ofِ -71.7299 kcal/mol and -8,5781 kcal/mol. Abstrak. Ritonavir (RTV) adalah obat Human Immunodeficiency Virus (HIV) yang memiliki jendela terapi yang sempit sehingga penggunaannya memerlukan pemantauan kadar obat dalam darah. Saat ini, belum ada metode analisis Ritonavir yang optimal untuk menentukan kadar Ritonavir dalam sediaan dan matriks biologis. Oleh karena itu, perlu dikembangkan metode analisis dengan menggunakan molecularly imprinted polymer (MIP) yang diharapkan dapat meningkatkan spesifisitas metode analisis RTV. Pada penelitian ini dilakukan penentuan monomer fungsional yang merupakan komponen penting dalam sintesis MIP. Pemilihan monomer fungsional ditentukan secara komputasi dengan metode Density Functional Theory (DFT) menggunakan perangkat lunak Gaussian®16 dan GFN2-xTB. Visualisasi dilakukan dengan perangkat lunak BIOVIA Discovery Studio. Monomer fungsional ditentukan berdasarkan nilai energi ikat (∆E) dan energi bebas Gibbs (∆G). Jumlah ikatan hidrogen yang terbentuk antara RTV dan monomer fungsional juga digunakan sebagai dasar penentuan. Hasil penelitian menunjukkan bahwa monomer fungsional yang berinteraksi paling baik dengan RTV adalah vinilglisin dengan nilai ∆E sebesar -71,7299 kkal/mol dan -8,5781 kkal/mol. Chemistry Various Chemistry Research Topics
Authors: Antonios Theocharopoulos | Xiaohui Chen | Natalia Karpukhina | Michael J. Cattell
Source: Applied Sciences (article, 2025-11-15)
Field: Materials Science — Ceramics and Composites

Glass Property Predictions and the Design and Characterization of Leucite Glass-Ceramics The aim was to optimize a series of aluminosilicate glasses for the synthesis of leucite glass-ceramics (GC) for dental applications. Appen predictive models were used to design a series of aluminosilicate glasses to control optical, thermal and mechanical properties. Glasses were produced using melt quenching methods, annealed and processed into powders and further heat-treated and milled to produce GC powders. Glasses/GCs were characterized using dilatometry, HTXRD, SEM and 27Al MAS-NMR and GCs tested using biaxial flexural strength (BFS) for comparison to commercial leucite GC products. The results indicated good prediction to experimental measurement correlations (for coefficient of thermal expansion, refractive index and density) and provided evidence of leucite GCs’ optimization compared to commercial products. This included significant BFS and Weibull m increases, improved microstructural control and designed translucency, meeting the demands for strong, esthetic and durable single-tooth restorations. The simple predictive approach, combined with complementary characterization techniques, allowed structure–property relations of aluminosilicate glasses/glass-ceramics to be understood, and may find similar applications in other glass systems beyond dentistry. Leucite ; Aluminosilicate ; Characterization (materials science) ; Thermal expansion ; Flexural strength ; Weibull distribution Glass properties and applications ; Recycling and utilization of industrial and municipal waste in materials production ; Dental materials and restorations
Authors: Monika R. Snowdon | Ekaterina V. Sukhanova | Захар И. Попов | Shisheng Li | Leanddas Nurdiwijayanto | Takaaki Taniguchi | Shinsuke Ishihara | Takeshi Tanaka | Hiromichi Kataura | Kazuhito Tsukagoshi | Robert Liang | Marina Freire-Gormaly | Derek J. Schipper | Dmitry Kvashnin | Tang Dai-Ming
Source: Institutional Repositories DataBase (IRDB) (article, 2025-01-29)
Field: Chemistry — Organic Chemistry

Iptycene-Assisted Alignment of Chirality-Sorted SWCNTs for Field-Effect Transistors Single-walled carbon nanotubes (SWCNTs) are ideal channel materials candidates for energy-efficient nanoscale transistors; however, it is challenging to achieve uniform alignment of semiconducting SWCNTs with homogeneous chirality. Here, we report the proof-of-concept of using organized chirality-sorted SWCNTs via the alignment relay technique (ART), where iptycene molecules order the nanotubes through π-π interactions. Top gated field-effect transistors (FETs) were fabricated with aligned (10,3) chirality SWCNTs as channels to show an ION of 3.8 µA, an ION/IOFF ratio of 2.9×106, and a carrier mobility of 10.08 cm2/Vs, which is enhanced by two magnitudes of order compared with a bundled SWCNTs network channel. In addition, ART was applied to align commercially available semiconducting SWCNTs to fabricate a chemiresistive gas sensor that showed prompt detection of 4 ppm ammonia (NH3) with a sensitivity of 0.43 ± 0.04 %/ppm, demonstrating a general approach to align SWCNTs for applications in electronic devices. Transistor ; Carbon nanotube ; Field-effect transistor ; Nanoelectronics Synthesis and Properties of Aromatic Compounds ; Organic Electronics and Photovoltaics ; Conducting polymers and applications
Authors: Kuldeep Nauityal | Mirgender Kumar | Gopal Krishna | Bharat Bhushan | Zahraa Alkhafajy | Ravi Kalra
Source: Journal of Physics Conference Series (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Advancing Materials Innovation with Integrated Computational Modelling and Simulation Abstract ICME employs computational modelling to analyse manufacturing processes and predict product performance. Materials science has evolved into a transformative discipline supported by initiatives such as MGI, Industry 4.0, and Society 5.0. Through ICME, new materials will be discovered and developed faster while costs and timelines are reduced. Data-driven ICME approaches that integrate CALPHAD with high-throughput first-principles calculations have recently been developed, providing insight into bonding charge density and the mechanisms of material strengthening. Photodetectors and LEDs are designed using high-throughput density functional theory (DFT) screening in addition to efficient exploration of optoelectronic semiconductors and energy materials. The use of computational modelling, including ab initio, DFT, semiempirical, and simulation methods (Monte Carlo, molecular dynamics, quantum mechanics, finite element methods, and multiscale simulations), allows material properties to be predicted, synthesis optimised, and structure-property relationships to be optimised. As a result of these tools, innovation has been accelerated, and theoretical models and experimental validation have been brought together to accelerate materials research. Computational simulation ; Computational model ; Transformative learning ; Product (mathematics) ; Field (mathematics) ; CALPHAD ; New product development ; Compiler ; Density functional theory Machine Learning in Materials Science ; MXene and MAX Phase Materials ; Material Selection and Properties
Authors: Sergey Starikov | Petr Grigorev | Sang-Hyeok Lee | Zhuocheng Xie | Pär A.T. Olsson
Source: Computational Materials Science (article, 2025-11-07)
Field: Materials Science — Materials Chemistry

Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys This work is devoted to the development and comprehensive validation of a new interatomic potential for bcc and hcp refractory alloys based on the W Mo Nb Ta Zr Ti system. The presented model allows the simulation of various structural transformations, as well as the behavior of crystal defects in several of the phases observed in this system. The classical form of the potential enables simulations of atomic systems comprising up to 1 0 8 atoms for durations longer than a million time steps using a routine computational setting. The wide applicability of the developed model is demonstrated by the example of studying phase transformations in Ti Nb alloys and the properties of defects in Laves phases. Interatomic potential ; Refractory metals ; Work (physics) ; Laves phase ; Embedded atom model ; Phase (matter) ; Molecular dynamics ; Crystal structure Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Shape Memory Alloy Transformations