jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shuo Feng | Meng Huang | Yanbo Li | Aoran Cai | Xiaoyu Yue | Song Wang | Linjiang Chen | Jun Jiang | Yi Luo
Source: Chemical Society Reviews (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Intelligent understanding of spectra: from structural elucidation to property design Spectroscopy serves as a bridge between experimental observations and quantum mechanical principles, linking molecular microstructure to macroscopic material properties. Despite its central importance, establishing quantitative structure-property relationships from spectral data remains challenging, typically requiring expensive quantum chemistry calculations and specialized expertise. The integration of artificial intelligence (AI) with spectroscopy presents a transformative opportunity to overcome these limitations. AI models can leverage spectral data as molecular descriptors to construct predictive relationships-both spectrum-to-structure and spectrum-to-property mappings. This review presents representative advances at the AI-spectroscopy intersection, highlighting how these approaches address challenges in spectroscopic analysis: automated spectral interpretation, efficient spectral prediction, and accurate property determination from spectroscopic fingerprints. Beyond individual applications, we demonstrate how AI enables the development of unified spectrum-structure-property frameworks capable of predicting functional properties directly from spectral data. This integrated approach opens pathways for spectrum-guided, AI-driven inverse design of functional matters. In addition, we emphasize the importance of model interpretability, which can illuminate the fundamental physics underlying spectrum-structure-property relationships. Looking forward, we propose that integrating large-scale AI architectures with spectroscopic descriptors could establish universal spectrum-structure-property relationships, potentially revolutionizing chemical theory. Property (philosophy) ; Inverse ; Foundation (evidence) ; Computer science ; Spectral properties ; Spectrum (functional analysis) ; Chemistry ; Mathematics ; Computational chemistry ; Physics ; Epistemology ; Philosophy Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Catalysis and Oxidation Reactions
Authors: Zhiwei Zhao | Di Liu | Yang Wang
Source: Chemical Communications (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Precision design of covalent organic frameworks for cathode applications The urgent demand for sustainable energy storage solutions has positioned covalent organic frameworks (COFs) as promising alternatives to conventional inorganic cathodes. With their programmable architectures, high theoretical capacities, and elemental sustainability, COFs hold transformative potential for next-generation energy storage devices. Despite their promise, the practical implementation of COFs has been impeded by limitations such as low conductivity and lower-than-anticipated practical capacities. This review explores recent advances in molecular and structural engineering strategies designed to overcome these challenges. The discussion encompasses ion-storage mechanisms, innovative chemical design strategies, and composite material synergies that enhance the performance of COF cathodes (COFCs). Looking to the future, breakthroughs in multi-electron redox chemistry, scalable synthesis, and advances in <i>in situ</i> characterization techniques will be critical to unlocking the full potential of COFCs. This review aims to provide valuable insights and guidance for the design of novel COFC materials, thereby advancing the development of next-generation high-performance secondary batteries. Cathode ; Covalent bond ; Chemistry ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Physical chemistry Covalent Organic Framework Applications ; Conducting polymers and applications ; Advanced Memory and Neural Computing
Authors: Eunbin Hwang | Yung-Hun Yang | Jiho Choi | See‐Hyoung Park | Kyungmoon Park | Jongbok Lee
Source: Materials (review, 2025-09-10)
Field: Materials Science — Biomaterials

Biodegradable Plastics as Sustainable Alternatives: Advances, Basics, Challenges, and Directions for the Future This review explores the current state and future potential of bioplastics as sustainable alternatives to conventional fossil-based polymers. It provides a detailed examination of the classification, molecular structures, and synthetic routes of major bioplastics, including polylactic acid (PLA), polyglycolic acid (PGA), polycaprolactone (PCL), polybutylene succinate (PBS), polybutylene adipate-<i>co</i>-terephthalate (PBAT), and polyhydroxyalkanoates (PHAs). Special emphasis is placed on the unique properties and degradation behaviors of each material across various environmental conditions, such as industrial composting, soil, and marine ecosystems. The manuscript further discusses advanced strategies in polymer design, such as copolymerization, reactive blending, and incorporation of nano- or micro-scale additives, to enhance flexibility, thermal resistance, barrier properties, and mechanical integrity. In addition to technical advancements, the review critically addresses key limitations impeding large-scale commercialization, including high production costs, limited availability of bio-based monomers, and inadequate end-of-life treatment infrastructure. Finally, future research directions are proposed to advance the development of fully bio-based, functionally tunable, and circular bioplastics that meet the performance demands of modern applications while reducing environmental impact. Bioplastic ; Polylactic acid ; Polybutylene succinate ; Polycaprolactone ; Polyhydroxyalkanoates ; Polybutylene terephthalate ; Environmental impact assessment biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Additive Manufacturing and 3D Printing Technologies
Authors: Sai Zhang | Qingkai Yuan | Qingzheng Xu | Shenghu Yan | Yue Zhang | Guigen Li
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Aggregation-induced emission in novel multilayered 3D polymers: development of a fluorescent probe for selective metal ion detection This study presents the characterization of a novel multilayered three-dimensional (3D) polymer exhibiting aggregation-induced emission (AIE) properties when excited at a low wavelength of 280 nm. Utilizing fluorescence spectroscopy, we demonstrate that the polymer displays a marked enhancement in luminescence upon aggregation, a characteristic behavior that distinguishes AIE-active materials from conventional fluorophores. Furthermore, we explore the potential application of this multilayered 3D polymer as a fluorescent probe for the selective detection of specified metal ions. By incorporating chelating functional groups into the polymer matrix, we facilitate specific interactions with target metal ions, leading to significant fluorescence intensity changes that correlate with ion concentration. According to their cyclic voltammetry characteristics, the polymers have potential applications in cutting-edge electrical and optoelectronic systems. Our findings indicate that this multilayered 3D polymer serves as an effective fluorescent sensor and offers tunable optical properties, paving the way for innovative applications in environmental monitoring and biomedical diagnostics. The results underscore the utility of AIE-active polymers in developing advanced materials for sensitive and selective detection of metal ions, contributing to the growing field of smart sensing technologies. Aggregation-induced emission ; Fluorescence ; Polymer ; Excited state ; Materials science ; Characterization (materials science) ; Metal ; Wavelength ; Ion ; Metal ions in aqueous solution ; Nanotechnology ; Photochemistry ; Optoelectronics ; Chemistry ; Optics ; Organic chemistry ; Atomic physics Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Polydiacetylene-based materials and applications
Authors: An Bu | Huan Cong
Source: Nano Research (article, 2025-05-06)
Field: Chemistry — Organic Chemistry

Mechanically interlocked molecules consisting of radially conjugated macrocycles Macrocycles serve as key building blocks for mechanically interlocked molecules. Incorporating novel macrocyclic motifs into interlocked topologies not only expands structural diversity but also unlocks emergent properties. This review summarizes mechanically interlocked molecules derived from radially conjugated macrocycles, highlighting their innovative structural designs and synthetic approaches. The construction of these molecules requires precise control over mechanical bond formations while resolving considerable molecular strain inherent in the conjugated skeletons. Since the first successful synthesis achieved in 2018, significant advancements have been made in this rapidly evolving field. Herein, we categorize these developments by molecular topologies, including catenanes, rotaxanes, and knots, providing a comprehensive overview of the state-of-the-art in this area. Conjugated system ; Molecule ; Nanotechnology ; Materials science ; Rotaxane ; Chemistry ; Polymer ; Supramolecular chemistry ; Organic chemistry Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Luminescence and Fluorescent Materials
Authors: Chongyang Zeng | Shan Liang | Jie Lin | Wei Liu | Zhixin Xie | Wenxuan Cai | Carl Redshaw | Xing Feng | Ben Zhong Tang
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Achieving controllable packing mode and broad colour-tunable emission <i>via</i> the end group effect in pyrene-based aggregation-induced emission luminogens To clarify the impact of the end groups on aggregation behaviour and emission properties, a series of α-cyanostilbene pyrene-based compounds (Py-R and Py-PR) were synthesized. These compounds display aggregation-induced emission characteristics with broad colour-tunable solid-state emission with the colour ranging from cyan to deep red (500-667 nm), achieved by modulating their end groups. The electronic effect of these end groups plays a key role in regulating the emission and the aggregation mode, demonstrating a strong correlation with Hammett constants. Specifically, as end groups transition from donor to acceptor substituents, the aggregates gradually shift from J-aggregation to H-aggregation. This transition is accompanied by a gradual red shift in emission wavelength and a decrease in quantum yield. This regulatory mechanism is realized by adjusting the electrostatic potential on the aromatic ring through the end groups, which in turn affects the centroid distance between adjacent π planes and intermolecular interactions in the aggregated state. Moreover, these AIEgens demonstrate remarkable photochromism through a continuous <i>Z</i> → <i>E</i> transformation and a [2 + 2] cycloaddition reaction. Leveraging these fascinating photophysical properties, selected green, yellow and red AIEgens have been successfully applied for anti-counterfeiting. This work demonstrates precise control over end-group effects on aggregation modes and emission behaviour, elucidates the underlying regulatory mechanism, and underscores its significance for tailoring advanced functional materials. Aggregation-induced emission ; Pyrene ; Group (periodic table) ; Mode (computer interface) ; Chemistry ; Materials science ; Photochemistry ; Optoelectronics ; Chemical engineering ; Computer science ; Organic chemistry ; Physics ; Engineering ; Optics ; Fluorescence ; Human–computer interaction Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Organic Light-Emitting Diodes Research
Authors: Shreya Gupta | Ethan F. Bull-Vulpe | Henry Agnew | Shishir Iyer | Xuanyu Zhu | Ruihan Zhou | Chris Knight | Francesco Paesani
Source: Journal of Chemical Theory and Computation (article, 2025-02-14)
Field: Materials Science — Materials Chemistry

MBX V1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations The MBX software provides an advanced platform for molecular dynamics simulations, leveraging state-of-the-art MB-pol and MB-nrg data-driven many-body potential energy functions. Developed over the past decade, these potential energy functions integrate physics-based and machine-learned many-body terms trained on electronic structure data calculated at the "gold standard" coupled-cluster level of theory. Recent advancements in MBX have focused on optimizing its performance, resulting in the release of MBX v1.2. While the inherently many-body nature of MB-pol and MB-nrg ensures high accuracy, it poses computational challenges. MBX v1.2 addresses these challenges with significant performance improvements, including enhanced parallelism that fully harnesses the power of modern multicore CPUs. These advancements enable simulations on nanosecond time scales for condensed-phase systems, significantly expanding the scope of high-accuracy, predictive simulations of complex molecular systems powered by data-driven many-body potential energy functions. Molecular dynamics ; Dynamics (music) ; Computer science ; Statistical physics ; Nanotechnology ; Data science ; Chemistry ; Physics ; Materials science ; Computational chemistry Machine Learning in Materials Science ; Protein Structure and Dynamics ; Advanced Chemical Physics Studies
Authors: Tholkappiyan Ramachandran | Reddi Mohan Naidu Kalla | Rajwali Khan | Abdullah G. Al-Sehemi | Yedluri Anil Kumar | Akhilesh Kumar Yadav | Jaewoong Lee
Source: Journal of Power Sources (article, 2025-11-29)
Field: Materials Science — Materials Chemistry

Heteroatom doping of MXenes in supercapacitor applications MXenes ; Supercapacitor ; Heteroatom ; Doping ; Dopant ; Graphene ; Energy storage MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Advancements in Battery Materials
Authors: Vikrant S. Vairagade
Source: Frontiers of Structural and Civil Engineering (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

Artificial intelligence-driven predictive modeling of multi-functional carbon nanotube infused smart cement for structural reinforcement and real-time damage sensing Carbon nanotube ; Structural health monitoring ; Cementitious ; Porosity ; Smart material ; SIGNAL (programming language) ; Modular design ; Durability ; Self-healing ; Cement Carbon Nanotubes in Composites ; Smart Materials for Construction ; Nanotechnology research and applications
Authors: Shegufta Shetranjiwalla | Arlene Ononiwu
Source: International Journal of Biological Macromolecules (review, 2025-02-17)
Field: Materials Science — Biomaterials

Identifying barriers to scaled-up production and commercialization of chitin and chitosan using green technologies: A review and quantitative green chemistry assessment Chitosan (CHT) production from Chitin (CH) is a billion-dollar industry but is constrained by multi-step chemical extractions that are energy and wastewater-intensive. Numerous green recovery technologies (GRT)s have paved the path for sustainable extraction, however, these have not been adopted for scale-up or mainstream commercialization. Therefore, this review critically evaluates the chemical, biological, combined biological-chemical and GRTs for CH/CHT recovery on commercially important criteria such as yields, molecular properties, cost/gram, water & energy use and wastewater & GHG emissions to identify barriers that hinder (i) the scaled-up, cost-effective commodity production of CH/CHT using GRTs (ii) the preparation of CH/CHT standards and (iii) the successful pathway from CH/CHT recovery to commercialization of chitosan-based products, supporting United Nations Sustainable Development Goals (UN SDG)s, particularly SDG 12. To arrive at the data-driven assessment, techno-economic and green chemistry metrics such as PMI and E-factor were calculated. The industry-developed quantitative green chemistry evaluator DOZN™ was used to assess resource & energy efficiency and human & environmental health hazards for CHT production. Mechanochemistry was identified as a viable GRT based on the limited literature available for quantitative assessment, and increasing the yield from GRT processes was identified as key to improving economic performance while also reducing environmental impacts. Commercialization ; Chitin ; Chitosan ; Production (economics) ; Green chemistry ; Chemistry ; Biochemical engineering ; Nanotechnology ; Polymer science ; Pulp and paper industry ; Biotechnology ; Business ; Engineering ; Materials science ; Biology ; Economics ; Organic chemistry ; Marketing Nanocomposite Films for Food Packaging ; Chemistry and Chemical Engineering
Authors: Deshraj Deepak Kapoor | Pushp Madaan | J. Vinoth Kumar | Sachin Tiwari | K. Gupta | Ravi Kr. Gupta
Source: Journal of Polymer Research (article, 2025-09-24)
Field: Materials Science — Biomaterials

Transition towards renewable and biodegradable polymers: a comprehensive review Bioplastic ; Renewable energy ; Renewable resource ; Sustainable production ; Circular economy ; Global warming ; Biodegradation ; Climate change biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Additive Manufacturing and 3D Printing Technologies
Authors: Homa Beyrami | Ehsan Nazarzadeh Zare‬ | Marzieh Golshan | Justyna Kucińska‐Lipka | Iman Zare | Nayeon Kang | Mohammad Reza Saeb | Mehdi Salami‐Kalajahi | Heemin Kang | Pooyan Makvandi
Source: Coordination Chemistry Reviews (article, 2025-05-14)
Field: Materials Science — Materials Chemistry

Engineered intrinsically conducting polymer/MXene smart platforms: Fabrication, clinical translatability, and biomedical applications Chemistry ; Nanotechnology ; Fabrication ; Smart material ; Polymer ; Organic chemistry MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Advanced Memory and Neural Computing
Authors: Xiaowei Xu | Hanbin Chen | Qin Wang | Che Su | Ye Sun | Chao Qiu | Jie Pang
Source: Journal of Stored Products Research (article, 2025-02-24)
Field: Materials Science — Biomaterials

Research progress and future trends in smart response packaging for food preservation Food packaging ; Food preservation ; Environmental science ; Biotechnology ; Business ; Biology ; Food science Nanocomposite Films for Food Packaging ; Advanced Chemical Sensor Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Zhengli Dou | Chuxin Lei | Kai Wu | Guihua Yu
Source: Nature Electronics (article, 2025-12-22)
Field: Materials Science — Materials Chemistry

The development of thermal interface materials Interface (matter) ; Thermal grease ; Thermal ; Thermal conductivity ; Heat transfer ; Thermal contact conductance ; Development (topology) ; Thermal resistance ; Thermal engineering Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Thermography and Photoacoustic Techniques
Authors: Hua Yin | Luomeng Tang | Jin Qian | Siming Wang | Guanglong Ge | Jinfeng Lin | Jiwei Zhai
Source: Acta Materialia (article, 2025-07-27)
Field: Materials Science — Materials Chemistry

Outstanding comprehensive piezoelectric properties in KNN-based ceramics via co-optimization of crystal structure and grain orientation Materials science ; Piezoelectricity ; Ceramic ; Orientation (vector space) ; Crystal structure ; Composite material ; Crystallography ; Geometry Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Microwave Dielectric Ceramics Synthesis
Authors: Hongzhen Liu | Yuhe Shao | Zhen Song | Jing Zhao | Quanlin Liu
Source: Advanced Materials (article, 2025-08-23)
Field: Materials Science — Materials Chemistry

Mechanoluminescence of ZnS Under Easily Tailored Phase Transitions Mn/Cu-doped ZnS has emerged as a highly promising self-recoverable mechanoluminescent (ML) materials with significant potential in intelligent sensing, dynamic displays, and artificial intelligence. However, the exact ML mechanism remains elusive, and the energy transfer processes governed by complex interactions remain unknown. This study finds dislocation-mediated ML enhancement in ZnS:Mn and ML suppression in ZnS:Cu under easily tailored the phase transition. By precisely increasing uniaxial machine pressure (0-30 MPa), the study achieves for the first time a gradual phase transition from hexagonal wurtzite (wt-ZnS) to cubic sphalerite (sp-ZnS) at room temperature, which can be reversibly tuned through thermal annealing. High-resolution transmission electron microscopy results show that screw dislocation slip under uniaxial pressure induces sp-ZnS stacking faults within the wt-ZnS lattice, with fault density dependent on pressure and dopant concentration. Spectroscopic analyses indicate that the phase transition enhances ML emission but suppresses photoluminescence (PL) in ZnS:Mn, reflecting distinct dislocation-mediated energy transfer behaviors in ML and PL processes. This work establishes a powerful strategy for controllable phase transition engineering to tailor and enhance the ML properties, provides fundamental insights into the ML mechanisms, and offers a practical design strategy for the development of advanced luminescent materials and optoelectronic devices. Mechanoluminescence ; Materials science ; Phase (matter) ; Nanotechnology ; Phase transition ; Engineering physics ; Optoelectronics ; Phosphor ; Condensed matter physics ; Organic chemistry Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Quantum Dots Synthesis And Properties
Authors: M. Bhakyalatha | S. Sathish | K.C. Sekhar | José Silva | Koppole Kamakshi
Source: Microchemical Journal (article, 2025-05-07)
Field: Materials Science — Materials Chemistry

ZnO nanostructures for biosensing applications: Recent advances, challenges, and future perspectives Nanotechnology ; Biosensor ; Nanostructure ; Materials science ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Copper-based nanomaterials and applications
Authors: Karuppiah Nagaraj
Source: International Journal of Pharmaceutics (review, 2025-05-02)
Field: Materials Science — Biomaterials

Surfactant-based drug delivery systems for cancer therapy: Advances, challenges, and future perspectives Drug delivery ; Drug ; Pulmonary surfactant ; Cancer therapy ; Cancer ; Medicine ; Intensive care medicine ; Nanotechnology ; Pharmacology ; Chemistry ; Materials science ; Internal medicine Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Advanced Drug Delivery Systems
Authors: Diana McDonough | Christian A. Sanchez | William M. Wuest | Kevin P. C. Minbiole
Source: RSC Medicinal Chemistry (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Recent developments in antimicrobial small molecule quaternary phosphonium compounds (QPCs) – synthesis and biological insights The development and characterization of quaternary phosphonium compounds (QPCs) have long benefitted from their incorporation into a cornerstone reaction in organic synthesis - the Wittig reaction. These structures have, more recently, been developed into a wide variety of novel applications, ranging from phase transfer catalysis to mitochondrial targeting. Importantly, their antimicrobial action has demonstrated great promise against a wide variety of bacteria. This review aims to provide an overview of recent development in non-polymeric biocidal QPC structures, highlighting their synthetic preparation, and comparing their antimicrobial performance. Discussions of similarities and dissimilarities to QACs are included, both in bioactivity as well as likely mechanism(s) of action. The observed potential of QPCs to eradicate Gram-negative pathogens <i>via</i> a novel mechanism is highlighted, as there is an urgent need to address the declining biocide arsenal in modern infection control. Phosphonium ; Quaternary ; Antimicrobial ; Computational biology ; Combinatorial chemistry ; Chemistry ; Biology ; Organic chemistry ; Paleontology Antimicrobial agents and applications ; Click Chemistry and Applications ; Synthesis and biological activity