jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: А. В. Афонин | Danuta Rusińska‐Roszak | Dmitry I. Pavlov
Source: New Journal of Chemistry (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Fine tuning the optical properties and Frontier orbital energy in pyrrolylenones as an example of D–π–A sensitizers <i>via</i> functionalization of the molecular backbone Functionalization of pyrrolylenones as the D–π–A sensitizers allowed us to tune the Frontier orbital energy levels, gap between them, and their optical properties. Chemistry ; Surface modification ; Molecular orbital ; Frontier ; Nanotechnology ; Combinatorial chemistry ; Organic chemistry ; Molecule ; Physical chemistry Various Chemistry Research Topics ; Porphyrin and Phthalocyanine Chemistry ; Analytical Chemistry and Sensors
Authors: Xiaoqing Liu | Kehan Zeng | Zedong Luo | Yangshuai Wang | Teng Zhao | Zhenli Xu
Source: ArXiv.org (preprint, 2025-06-27)
Field: Materials Science — Materials Chemistry

Fine-Tuning Universal Machine-Learned Interatomic Potentials: A Tutorial on Methods and Applications Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated broad applicability across diverse atomistic systems but often require fine-tuning to achieve task-specific accuracy. While the number of available U-MLIPs and their fine-tuning applications is rapidly expanding, there remains a lack of systematic guidance on how to effectively fine-tune these models. This tutorial provides a comprehensive, step-by-step guide to fine-tuning U-MLIPs for computational materials modeling. Using the recently released MACE-MP-0 as a representative foundation model, we illustrate the full workflow of dataset preparation, hyperparameter selection, model training, and validation. Beyond methodological guidance, we conduct systematic case studies on solid-state electrolytes, stacking fault defects in metals, semiconductors, solid-liquid interfacial interactions in low-dimensional systems, and more complicated heterointerfaces. These examples demonstrate that fine-tuning substantially improves predictive accuracy while maintaining affordable computational cost, accelerates training convergence, enhances out-of-distribution generalization, and achieves superior data efficiency. Remarkably, fine-tuned foundation models can even capture aspects of long-range physics without explicit corrections. Together, these results highlight that fine-tuning not only provides a practical recipe for applying U-MLIPs, but also offers new insights into their physical fidelity and potential for advancing large-scale atomistic simulations. To support practical applications, we include code examples that enable researchers, particularly those new to the field, to efficiently incorporate fine-tuned U-MLIPs into their workflows. Workflow ; Hyperparameter ; Foundation (evidence) ; Interatomic potential ; Code (set theory) ; Fidelity ; Suite Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Block Copolymer Self-Assembly
Authors: Vini Gupta | Ramkrishna Sarkar
Source: Macromolecules (article, 2025-09-23)
Field: Materials Science — Polymers and Plastics

Benzyl Thioether: A Dynamic Covalent Motif for Covalent Adaptable Networks Covalent adaptable networks (CANs) have emerged as a promising alternative to conventional thermoset polymers, offering reprocessability and recyclability through the incorporation of dynamic covalent linkages. However, dynamic linkages often compromise the thermal and chemical stability of the polymer, which is essential for many thermosets’ applications. Designing a chemistry that imparts both robustness and efficient dynamicity to the cross-linked polymers is a major challenge. To this end, this report introduces benzyl thioether as a robust and dynamic covalent motif for designing CANs. First, using the small molecular model studies, the dynamic exchange in the thioether was demonstrated and a linear polythioether bearing benzyl thioether was prepared. The CANs were prepared by solvent-free melt polymerization of trifunctional benzyl ether with a linear dithiol. Further on, a series of CANs was prepared, and the properties of these CANs, which include swelling, glass-transition temperature (Tg), and mechanical properties, were tailored by regulating the dithiol chain lengths. The CANs demonstrated excellent thermal and chemical stability owing to the presence of robust thioether linkages. The reprocessability and efficient relaxation of the imposed stress in the CANs at elevated temperature were made possible by the dynamic exchange capability of the benzyl thioether linkage. Impressively, the dynamic behaviors of the CANs were shown to be regulated by monomer chain lengths as well as the catalyst concentration. Finally, degradation of the CANs in the presence of excess thiol was demonstrated. To the best of our knowledge, this is the first study that introduces the benzyl thioether motif for designing the robust and dynamic transthioetherification-based CAN, allowing for the fine-tuning of material properties. This approach will pave the way for the design of robust and sustainable polymeric materials. Thioether ; Covalent bond ; Dynamic covalent chemistry ; Thermosetting polymer ; Thermal stability ; Polymerization ; Polymer ; Monomer Polymer composites and self-healing ; Synthetic Organic Chemistry Methods ; Synthesis of Indole Derivatives
Authors: Hanlin Yu | Maksym Seredyuk | Kateryna Znovjyak | N.A. Liedienov | Wei Xu | Francisco Javier Valverde‐Muñoz | M. Carmen Muñoz | Joachim Kusz | Maria Książek | Ruixin Li | Quanjun Li | Bingbing Liu | Gábor Molnár | G. G. Levchenko | José Antonio Real
Source: Inorganic Chemistry (article, 2025-10-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Aliphatic Chains and External Pressure as Tools for Fine-Tuning Spin Transition Temperature and Cooperativity In switchable spin crossover (SCO) molecular materials, control of their critical temperature and cooperativeness is essential for practical applications. This requires systematic fine-tuning of the molecular packing in the crystal. Therefore, here we report on the synthesis and characterization of a series of Fe<sup>II</sup> SCO complexes, {Fe<sup>II</sup>L}(ClO<sub>4</sub>)<sub>2</sub>, derived from a tripodal tren-based imino-methyl-pyridine hexadentate-type ligand L with alkoxy chains of varying lengths (<b>C3</b> to <b>C22</b>). The complexes crystallize in the monoclinic <i>P</i>2<sub>1</sub>/c space group, displaying an identical coordination core. The crystal packing, modulated by the length of the alkoxy chains, is governed by the amphiphilic nature of the complexes, where the hydrophilic pseudo-octahedral cationic heads and ClO<sub>4</sub><sup>-</sup> anions define double-layers separated by the growing hydrophobic layer generated by the alkoxy chains. All compounds undergo thermal- and photoinduced SCO behavior featuring transition temperatures and cooperativeness which depend, for most of them, on the odd-even parity of the chains. The pressure dependence of the SCO for selected members (<b>C3</b>, <b>C8</b>, <b>C15</b>, and <b>C16</b>) has been investigated through magnetic, UV-vis, and IR measurements. Both internal pressure generated by the growth of the aliphatic layer and the applied external pressure effects are compared and discussed in the context of fine-tuning modulation of SCO properties. Spin crossover ; Cooperativity ; Alkoxy group ; Context (archaeology) ; Monoclinic crystal system ; Ligand (biochemistry) ; Cationic polymerization ; Substituent Magnetism in coordination complexes ; Advanced NMR Techniques and Applications ; Organic and Molecular Conductors Research
Authors: Dee Luo | Li-yang Wen | Bo Chen | Sijia Guo | Huayang Wang | Zhaoman Wan | Lu Chen | Xin Chen
Source: Scientia Sinica Informationis (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Key technologies and applications of large language models for materials science 大语言模型近年来受到广泛关注, 并逐步发展为材料科学领域的重要研究工具. 相较于传统机器学习方法, 大语言模型能够实现材料科学领域多种任务协同处理, 进行跨模态语义理解, 并实现全流程智能化覆盖. 本文系统梳理了大语言模型在材料领域知识增强、多模态数据融合以及工具协同调用方向的最新进展, 阐述了大语言模型推动材料研发流程从局部智能化向全流程智能化的技术演进. 本文进一步探讨大语言模型应用于材料领域面临的核心挑战, 包括领域特定知识深度与指令泛化能力的平衡机制、跨模态语义精确对齐方法、工具调用精确度与模型自学习能力的提升策略, 以及学术研究与工业界需求间的矛盾, 最终为构建材料科学专用大语言模型的技术创新与应用落地提供了理论框架和发展建议. Key (lock) ; Computer science ; Data science ; Computer security Machine Learning in Materials Science
Authors: Fabrizio Emiliano Viale | E. Winkler | Enio Lima | Gerardo F. Goya | Tamara B. Benzaquén | Verónica R. Elías | Griselda A. Eimer | Gabriel O. Ferrero
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Optimization of photocatalytic activity in transition metal-modified mesoporous silicas: fine-tuning properties to elucidate radical reaction pathways by EPR ROS generation mediated by fine tuning of synthesis parameters for photocatalytically active mesoporous materials. Materials science ; Electron paramagnetic resonance ; Photocatalysis ; Mesoporous material ; Transition metal ; Photochemistry ; Chemical engineering ; Metal ; Nanotechnology ; Catalysis ; Organic chemistry ; Nuclear magnetic resonance ; Metallurgy ; Chemistry Catalytic Processes in Materials Science ; Mesoporous Materials and Catalysis ; Polyoxometalates: Synthesis and Applications
Authors: Cédric‐Olivier Turrin | Valérie Maraval | Anne‐Marie Caminade
Source: Journal of Composites Science (article, 2025-07-22)
Field: Materials Science — Polymers and Plastics

Investigation of Phosphorus Dendrons and Their Properties for the Functionalization of Materials Dendrons, also named dendritic wedges, are a kind of molecular tree, having a branched structure linked to a functional core. The functional core can be used in particular for the functionalization of materials. Different types of dendrons are known, synthesized either by a convergent process, from the external part to the core, or by a divergent process from the core to the external part. Polyphosphorhydrazone (PPH) dendrons are always synthesized by a divergent process, which enables a fine-tuning of both the core function and the external functions. They have been used for the functionalization of diverse materials such as silica, titanium dioxide, gold, graphene oxide, or different types of nanoparticles. Nanocomposites based on materials functionalized with PPH dendrons have been used in diverse fields such as catalysts, chemical sensors, for trapping pollutants, to support cell cultures, and against cancers, as will be emphasized in this review. Surface modification ; Phosphorus ; Materials science ; Polymer science ; Nanotechnology ; Chemistry ; Organic chemistry ; Physical chemistry Dendrimers and Hyperbranched Polymers ; Luminescence and Fluorescent Materials ; 2D Materials and Applications
Authors: Chiung‐Hsin Chang | Jérôme Rouquette | Po‐Heng Lin | Jérôme Long
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring the balance between spin frustration and single-ion effects in triangular Dy<sub>3</sub> complexes Triangular Dy 3 complexes with modulated ligands show Ising spin frustration from dipolar interactions yet retain zero-field SMM behavior. Halogen substitution fine-tunes crystal fields, impacting relaxation dynamics and SMM performance. Frustration ; Materials science ; Spin (aerodynamics) ; Balance (ability) ; Ion ; Condensed matter physics ; Crystallography ; Thermodynamics ; Psychology ; Physics ; Quantum mechanics ; Chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies
Authors: Yuanzhi Li | Jörg G. Werner
Source: Polymer (article, 2025-06-04)
Field: Materials Science — Materials Chemistry

Selective infusion-templated polymerization in nanostructured organogels for ordered mesoporous materials Polymerization ; Mesoporous material ; Materials science ; Chemical engineering ; Nanotechnology ; Polymer chemistry ; Chemistry ; Polymer ; Organic chemistry ; Composite material ; Catalysis Mesoporous Materials and Catalysis ; Advanced Polymer Synthesis and Characterization ; Covalent Organic Framework Applications
Authors: Xinglei He | Chunlong Yu | Fengtao Zhang | Chenxu Gong | Jingheng Li | Diping Zeng | Bin Zhao | Xiong Chen | Ke‐Yin Ye
Source: Advanced Science (article, 2025-06-05)
Field: Chemistry — Inorganic Chemistry

Ligand‐Engineered Metal–Organic Frameworks of 3D Infinite Trinuclear Zinc Units for Photocatalytic Monooxygenation of Sulfenamides Metal-organic frameworks (MOFs) composed of infinite metal units exhibit enhanced electron transport and charge migration capabilities compared to discrete metal units. Herein, three underdeveloped isomorphic MOFs featuring 3D infinite zinc units are designed and synthesized. The Lewis acidity and photocatalytic activity of these MOFs are fine-tuned through atomic-level engineering of nitrogen atoms of ligands and the resultant change of charge transfer modes. These MOFs are promising catalysts in the photocatalytic monooxygenation of sulfenamides with molecular oxygen. Mechanistic investigations suggest that the uneven charge distribution and large dipole moment at the pyridine center of 1-PTB and the infinite Zn unit frameworks of degenerate energy levels are key to its excellent photocatalytic activity. Photocatalysis ; Metal-organic framework ; Zinc ; Catalysis ; Metal ; Materials science ; Pyridine ; Lewis acids and bases ; Ligand (biochemistry) ; Chemistry ; Photochemistry ; Nanotechnology ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications
Authors: Swapnil Ghule | Konstantin Korenkov | Dmitry Sharapa | Konstantin Amsharov | Evgeny A. Kataev | Aleksandr S. Oshchepkov
Source: Chemistry - A European Journal (article, 2025-03-14)
Field: Chemistry — Organic Chemistry

Naphthalimide‐Buckybowl Tweezer for Selective Recognition of Fullerene C <sub>70</sub> Supramolecular tweezers-like receptors represent a simple and efficient approach for the molecular recognition of fullerenes. Straightforward synthesis and easy fine-tuning of their geometry are the advantages that allow one to achieve strong binding and specific selectivity. However, the use of buckybowls in constructing tweezers and incorporating fluorescent dyes is still underexplored. To achieve this goal, we have designed mono- and di-substituted receptors by attaching indacenopicene to a naphthalimide dye. The tweezers-like receptor shows the highest selectivity for C<sub>70</sub> with an affinity of 2150 M<sup>-1</sup>, which is about 50-fold stronger than the recognition of C<sub>60</sub>. DFT and NMR data indicate that the preferred binding mode involves the ellipsoidal C<sub>70</sub> molecule coordinating with buckybowls at its poles. In this arrangement, the naphthalimide core establishes two CH-π interactions with the fullerene. The results indicate that conjugating buckybowls with naphthalimides in a suitable design presents a promising method for selective binding and fine-tuning photoinduced electron transfer in the host-guest complex. Fullerene ; Chemistry ; Materials science ; Nanotechnology ; Organic chemistry Fullerene Chemistry and Applications ; Boron and Carbon Nanomaterials Research ; Carbon Nanotubes in Composites
Authors: Aruna Priya | Mahesh Kumar N | Shachindra L. Nargund
Source: International Journal of Pharmacy and Pharmaceutical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Fluorine in drug discovery: Role, design and case studies Fluorine has become an indispensable element in modern drug discovery, with its unique electronic and steric properties offering medicinal chemists a powerful tool to fine-tune biological activity. The introduction of fluorine atoms into small molecules can modulate acidity and lipophilicity, alter conformational preferences, and enhance membrane permeability. These subtle effects frequently translate into improved pharmacokinetics, greater target selectivity, and resistance to metabolic degradation. Over the past two decades, fluorine substitution has been increasingly represented in approved drugs across diverse therapeutic areas, including oncology, antiviral therapy, neurology, and cardiovascular disease. Parallel advances in synthetic chemistry, particularly late-stage fluorination and the development of new fluorine-containing motifs, have greatly expanded the possibilities for drug design. Beyond therapeutic agents, fluorine has also enabled the creation of diagnostic tools, most notably through the use of fluorine-18 in positron emission tomography imaging. This review highlights the strategic role of fluorine in drug discovery, discusses representative case studies, and examines emerging trends that are likely to shape the future of fluorine-enabled medicinal chemistry. Drug discovery ; Drug ; Computer science ; Engineering ethics ; Pharmacology ; Medicine ; Engineering ; Bioinformatics ; Biology Organic Chemistry Cycloaddition Reactions
Authors: Mohammad Amin Amiri | Mahtab Memarpour | Setareh Valanik | Vida Hajizadeh | Lobat Tayebi
Source: Biomaterials Advances (review, 2025-08-22)
Field: Materials Science — Materials Chemistry

Application of green nanoparticles in dental materials: A scoping review Nanoparticle ; Materials science ; Dentistry ; Nanotechnology ; Medicine Nanoparticles: synthesis and applications ; Healthcare and Environmental Waste Management ; Medical and Biological Ozone Research
Authors: Sofia Stefa | Maria Lykaki | Georgios Varvoutis | Maria Zografaki | Vassiliοs Binas | George E. Marnellos | Michalis Konsolakis
Source: Sustainable Chemistry for the Environment (article, 2025-03-17)
Field: Materials Science — Materials Chemistry

Facile preparation of triangular-like polycrystalline ceria as supporting carrier in catalysis exemplified by Ni/CeO2 catalyzed oxidation and hydrogenation reactions Ceria is a reducible oxide that has been extensively employed as supporting carrier in catalysis due to its unique redox and structural properties in combination with its strong interaction with the active phases. Recently, the synthesis of ceria nanostructures with uniform size and morphology has become a topic of extensive scientific interest in catalysis. Therefore, the combination of earth-abundant and cost-effective transition metals with fine-tuned ceria carriers could provide a platform for multifunctional materials in several energy and environmental applications. Herein, we originally explore the facile synthesis of ceria particles of triangular-like morphology with improved textural and structural characteristics and their subsequent application as supporting carrier of nickel active phase. The as-prepared Ni/CeO 2 catalysts were thoroughly characterized and catalytically assessed for both oxidation (CO oxidation) and reduction (CO 2 hydrogenation) processes to demonstrate the effectiveness of ceria triangular structures as supporting materials in catalysis. The results clearly revealed the pivotal role of ceria nanostructure on the physicochemical properties and in turn on the catalytic performance of the nickel-ceria binary system. The improved reducibility and oxygen kinetics of ceria carrier, along with its abundance in structural defects and Ce 3+ species, could be considered as the dominant factors towards determining the catalytic performance, offering highly active and selective ceria-based transition metal catalysts. • Facile synthesis of polycrystalline ceria of triangular-like morphology. • Improved textural and redox properties of thin-layered CeO 2 triangles. • Fabrication of Ni/CeO 2 catalysts for oxidation and reduction processes. • Key role of ceria nanostructure on the catalytic performance. Catalysis ; Crystallite ; Materials science ; Redox ; Chemical engineering ; Chemistry ; Inorganic chemistry ; Nanotechnology ; Organic chemistry ; Metallurgy ; Engineering Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Catalysis and Oxidation Reactions
Authors: N. M. Anoop Krishnan | Ashok K. Sundramoorthy
Source: Analytical Letters (article, 2025-11-26)
Field: Materials Science — Materials Chemistry

Recent Advances on Green Synthesis and Application of Carbon Dots for Cancer Cell Detection: A Review The lack of effective early cancer detection methods continues to contribute significantly to the global cancer mortality rate. This has intensified the pursuit of innovative nanotheranostic platforms that can integrate early diagnosis with cost-effective therapy. Among these, carbon dots (CDs) synthesized through green methods have emerged as a sustainable and highly promising solution. Derived from natural and renewable sources such as medicinal plants, biomass waste, microorganisms, and animal-derived materials, green-synthesized CDs exhibit the exceptional properties including strong photoluminescence, excellent biocompatibility, and minimal toxicity. Green synthesis approaches are environmentally friendly, aligning with the principles of sustainability by reducing reliance on hazardous chemicals and energy-intensive processes. These methods also allow fine-tuning of the optical and chemical properties of CDs for specific biomedical applications. This review highlights the synthesis techniques, improved characteristics, and biomedical potential of green CDs, particularly in cancer-related applications such as biosensing, bioimaging, and targeted drug delivery. Special attention is given to their role in early cancer detection, where biofunctionalized green CDs enable sensitive electrochemical and fluorescence-based identification of cancer biomarkers. Furthermore, their integration with surface-enhanced Raman spectroscopy (SERS) opens up avenues for ultra-sensitive detection of tumor markers. The review also addresses the current challenges in clinical translation and large-scale production, while emphasizing the transformative potential of green synthesized carbon dots in advancing precision oncology. Carbon fibers ; Cancer cell ; Cancer ; Cancer treatment ; Cancer therapy Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors