jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eric Z. Liu | S.D. Parker | Dylan P. Tietje-Mckinney | Miguel Orozco | Trevor W. Hayton | Lior Sepunaru
Source: Chemical Science (article, 2025-11-12)
Field: Materials Science — Materials Chemistry

Rate and mechanism of thiolate deligation in Au <sub>25</sub> nanoclusters <i>via in operando</i> electrochemical impedance spectroscopy Nanomaterial electrocatalysis is a critical field for advancing sustainable energy technologies, yet determining the active catalytic species remains a significant challenge as the active species is often a result of dynamic structural evolution of the catalyst during the reaction. In this work, we investigate reductive deligation, a well-known activation process of ligated nanomaterials, on [Au<sub>25</sub>(PET)<sub>18</sub>]<sup>-</sup> (PET = 2-phenylethanethiol) nanoclusters (Au<sub>25</sub>) under varying electrochemical conditions. We introduce a novel application of electrochemical impedance spectroscopy (EIS) to characterize the Au<sub>25</sub> <i>in situ</i> throughout the reductive deligation process, which we term <i>in operando</i> EIS. This approach enables real-time monitoring of ligand removal by extracting key parameters such as the charge-transfer resistance. By systematically varying applied potential and pH, we gain kinetic and mechanistic insight into Au<sub>25</sub> deligation and provide experimental evidence that protons play an important role in this transformation. Ultimately, this study establishes <i>in operando</i> EIS as a powerful electrochemical characterization tool for monitoring <i>in situ</i> catalyst evolution and deepens our understanding of Au<sub>25</sub> deligation behavior. Nanoclusters ; Dielectric spectroscopy ; Electrocatalyst ; Catalysis ; Electrochemistry ; Nanomaterials ; Mechanism (biology) ; Electrochemical energy conversion ; Spectroscopy Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Judy Meiksin | Farzana Alam | Kwon-Teen Max Chen | Sophia Chen | Corrisa Heyes | S. Mondal | Md. Afzalur Rab
Source: MRS Bulletin (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

The 2025 Materials Research Society Spring Meeting &amp; Exhibit presents a new era in materials research Spring (device) ; Basic research ; Environmental research ; Research development Machine Learning in Materials Science ; Inorganic Chemistry and Materials
Authors: M. Saiful Islam | Pezhman Zarabadi–Poor | Jungwoo Lim | Xuefei Wang | Joshua D. Bocarsly | Luke M. Daniels | Ioanna Maria Pateli | Ruiyong Chen | John B. Claridge | Clare P. Grey | Benjamin J. Morgan | Laurence J. Hardwick | Matthew J. Rosseinsky | Matthew A. Wright | Andres Lalanza | Alex R. Neale
Source: Research Square (preprint, 2025-09-30)
Field: Materials Science — Polymers and Plastics

Accessing polyanionic redox in high voltage Li-rich thiophosphate-type materials Thiophosphate ; Isostructural ; Redox ; Sulfide ; X-ray photoelectron spectroscopy ; Electrode ; Cathode Conducting polymers and applications ; Electrochemical sensors and biosensors ; Electrochemical Analysis and Applications
Authors: Chaohong Guan | Rongjun Cai | Zhan Yu | Yucheng Fu | Runxin Ouyang | Hong Zhu
Source: Chinese Science Bulletin (Chinese Version) (article, 2025-11-04)
Field: Materials Science — Materials Chemistry

Lattice dynamics in inorganic solid state electrolytes 固态电解质作为全固态电池的核心组件，其性能对电池的整体表现具有决定性影响。尽管硫化物、氧化物、卤化物等无机固态电解质体系的研究已取得显著进展，但基于晶体静态结构因子的传统调控策略，仍难以实现离子电导率与稳定性的协同优化。晶格动力学理论通过解析晶格振动特性，从原子尺度揭示离子扩散性能与结构稳定性的微观机制，为突破这一瓶颈提供了新的视角。本文系统梳理了基于晶格动力学的无机固态电解质离子传导机理及稳定性研究进展，并总结了相应的材料设计策略。在离子传导方面，重点探讨了晶格软化、旋转动力学、Meyer-Neldel规则、非简谐效应以及关键声子模式等机制对离子扩散性能的调控作用。在稳定性方面，分析了声子带中心及非简谐性等参数对电化学稳定性、热稳定性及热导率的影响规律。本文旨在归纳基于晶格动力学的固态电解质多性能协同设计的研究现状与局限性，并展望未来结合实验表征与机器学习加速的材料模拟仿真的研究方向，为高性能固态电解质的设计与优化提供理论指导和创新思路。 Solid-state ; Lattice (music) ; Electrolyte ; Work (physics) ; Solid solution Solid-state spectroscopy and crystallography ; Material Dynamics and Properties ; Advanced Battery Materials and Technologies
Authors: Emily Oliphant
Source: arXiv (Cornell University) (preprint, 2025-11-24)
Field: Materials Science — Materials Chemistry

COGITO manuscript dataset Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly localized on atomic centers, and enables accurate tight-binding interpolation has remained elusive. Here, we introduce Crystal Orbital Guided Iteration To atomic-Orbitals (COGITO), a framework that constructs an optimal atomic orbital basis by identifying and resolving key mathematical obstacles inherent to nonorthogonal bases -- particularly uncontrolled orbital mixing, and the fixed-overlap constraint between orbitals. We demonstrate that COGITO enables tight-binding models as accurate as MLWF-based approaches, while preserving the ability of tight-binding parameters to represent the projected atomic basis -- an essential feature lost in schemes that enforce orbital orthogonality or maximal localization. By creating accurate and chemically interpretable models of electronic structure, COGITO reveals the orbital-resolved covalent bonds and charge transfer that is encoded in the Kohn-Sham wavefunctions of DFT. Our method thus offers a powerful tool for any physics- or chemistry-based application that relies on a faithful description of local electronic structure. Atomic orbital ; Basis (linear algebra) ; Wave function ; Constraint (computer-aided design) ; Charge (physics) ; Molecular orbital ; Interpolation (computer graphics) ; Orthogonality ; Crystal (programming language) Machine Learning in Materials Science ; Crystallography and molecular interactions ; Magnetism in coordination complexes
Authors: Shun Hayashi
Source: ChemRxiv (preprint, 2025-04-24)
Field: Chemistry — Spectroscopy

Data-driven discovery of chemical reaction mechanisms from limited concentration profiles Automating the discovery of chemical reaction mechanisms can increase the efficiency of the use of experimental data to obtain chemical knowledge. In this study, a sparse identification approach was employed to determine reaction mechanisms, providing accurate kinetic models while preventing overfitting. The main advantage of the proposed approach over conventional sparse identification algorithms is that it can be applied to cases with limited concentration profiles, which often occur for chemical reactions involving untraceable intermediates. This strategy enables the automated discovery of reaction mechanisms without relying on heuristic kinetic models, as the only assumption required is the composition of the intermediates. The application to the autocatalytic reduction of manganese oxide ions revealed that the experimental data can be sufficiently represented by 11 elementary steps involving 8 chemical species. The strategy to extract physical models from limited temporal profiles has potential for automated scientific discovery in multiple disciplines, where comprehensive measurements are impractical. Data science ; Computer science ; Computational biology ; Chemistry ; Biology Analytical Chemistry and Chromatography
Authors: Jianan Nie | Peiyao Xiao | Ke Ji | Peng Fei Gao
Source: ArXiv.org (preprint, 2025-02-04)
Field: Materials Science — Materials Chemistry

ReciNet: Reciprocal Space-Aware Long-Range Modeling for Crystalline Property Prediction Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science. Unlike molecules, crystal structures exhibit infinite periodic arrangements of atoms, requiring methods capable of capturing both local and global information effectively. However, current works fall short of capturing long-range interactions within periodic structures. To address this limitation, we leverage \emph{reciprocal space}, the natural domain for periodic crystals, and construct a Fourier series representation from fractional coordinates and reciprocal lattice vectors with learnable filters. Building on this principle, we introduce the reciprocal space-based geometry network (\textbf{ReciNet}), a novel architecture that integrates geometric GNNs and reciprocal blocks to model short-range and long-range interactions, respectively. Experimental results on standard benchmarks JARVIS, Materials Project, and MatBench demonstrate that ReciNet achieves state-of-the-art predictive accuracy across a range of crystal property prediction tasks. Additionally, we explore a model extension to multi-property prediction with the mixture-of-experts, which demonstrates high computational efficiency and reveals positive transfer between correlated properties. These findings highlight the potential of our model as a scalable and accurate solution for crystal property prediction. Reciprocal lattice ; Reciprocal ; Property (philosophy) ; Materials science ; Range (aeronautics) ; Space (punctuation) ; Computer science ; Nanotechnology ; Optics ; Physics ; Composite material ; Diffraction ; Operating system Machine Learning in Materials Science
Authors: Artem I. Samtsevich | Yihua Song | Tammo van der Heide | Bálint Aradi | B. Hourahine | Reinhard J. Maurer | Karsten Reuter | Christoph Scheurer | Chiara Panosetti
Source: ChemRxiv (preprint, 2025-06-20)
Field: Materials Science — Materials Chemistry

DSKO: dancing through DFTB parameterization Density Functional Tight-Binding (DFTB) offers a computationally efficient alternative to {\em ab initio} methods, bridging between the accuracy of DFT and the speed of semiempirical models. The approximate nature of DFTB makes its reliability highly dependent on parameter quality though. While recent advancements have significantly improved the parametrization of the so-called repulsive potential, the parametrization of the electronic part of the DFTB interaction remains relatively simplistic and underdeveloped. We present our in-house DFTB Slater-Koster Optimizer (DSKO), a novel framework that aims at producing accurate and transferable electronic parameter sets under rigorous physical constraints. Incorporating robust optimization algorithms and physics-informed loss functions, DSKO generates DFTB electronic parameters that yield electronic properties, such as density of states and band structures, closely matching DFT reference data. The versatility of DSKO facilitates the wide application of DFTB to materials science challenges, paving the way for routine high-fidelity semiempirical simulations. Parametrization (atmospheric modeling) ; Tight binding ; Computer science ; Bridging (networking) ; Ab initio ; Electronic structure ; Matching (statistics) ; Statistical physics ; Computational chemistry ; Physics ; Mathematics ; Chemistry ; Quantum mechanics ; Statistics Machine Learning in Materials Science ; Physics of Superconductivity and Magnetism ; Parallel Computing and Optimization Techniques
Authors: Jin‐Gyu Min | Won‐Bin Lim | Ju-Hong Lee | Jae-Ryong Lee | Seunghyun Lee | Keun‐Ho Lee | Gwang-Seok Song | Ji‐Hong Bae | PilHo Huh
Source: Research Square (preprint, 2025-04-02)
Field: Materials Science — Polymers and Plastics

Sustainable Bio-based Polyurethane Adhesives Utilizing PPG2000 and Renewable Polyols: Synthesis, Characterization, and Mechanical Properties Polyurethane ; Characterization (materials science) ; Renewable energy ; Adhesive ; Renewable resource ; Sustainable production ; Materials science ; Sustainable energy ; Polymer science ; Composite material ; Nanotechnology ; Production (economics) ; Engineering Polymer composites and self-healing ; Lignin and Wood Chemistry ; biodegradable polymer synthesis and properties
Authors: Imran Ali | Shakeel A. Khan | Mujeeb Ur Rahman | Abdul Wasy Zia
Source: Particle & Particle Systems Characterization (article, 2025-11-26)
Field: Chemistry — Organic Chemistry

Precision‐Engineered Poly(GMA‐EGDMA) Microspheres for Multifunctional Applications ABSTRACT Microspheres derived from glycidyl methacrylate (GMA) and ethylene glycol dimethacrylate (EGDMA) exhibit remarkable multifunctionality, rendering them indispensable in a broad spectrum of high‐impact fields, including industrial catalysis, environmental decontamination, and biomedical engineering. Their exceptional physicochemical characteristics, coupled with inherent structural tunability, underpin their extensive utility across these advanced technological domains. Their superior physicochemical attributes facilitate their incorporation into innovative material systems, underscoring their critical role in the progression of next‐generation technological innovations. The application of advanced polymerization methodologies enables precise surface functionalization, affording meticulous control over their structural and chemical characteristics to accommodate specific functional requirements. Notable progress has been achieved through the incorporation of tailored functional groups and the development of nanoparticle‐hybridized systems, significantly enhancing their efficacy in chromatographic separation, catalytic processes, and the adsorption of contaminants from aqueous environments. Nevertheless, critical challenges persist, particularly in augmenting their long‐term stability, reusability, and selectivity under complex operational conditions. Future research needs optimization by synthesis protocol and composite formulations to enhance their multifunctional potential. With accelerating scope, these microspheres are poised to serve as critical enablers in the advancement of green chemistry, the enhancement of environmental sustainability, and the stimulation of cutting‐edge innovation within biomedical domains. Polymerization ; Glycidyl methacrylate ; Ethylene glycol dimethacrylate ; Ethylene glycol ; Microsphere ; Adsorption ; Aqueous solution Advanced Polymer Synthesis and Characterization ; Antimicrobial agents and applications ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Shrestha Dutta | Rudra Banerjee
Source: ArXiv.org (preprint, 2025-01-25)
Field: Materials Science — Materials Chemistry

Tuning Catalytic Efficiency: Thermodynamic Optimization of Zr-Doped \ce{Ti3C2} and \ce{Ti3CN} MXenes for HER Catalysis Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (\ce{Zr}-doped) MXenes, such as \ce{Ti3C2} and \ce{Ti3CN}, emerge as transformative alternatives, combining abundance, tunable electronic properties, and high catalytic potential. Using first-principles density functional theory (DFT), we show that \ce{Zr} doping at 3\% and 7\% significantly enhances HER activity by reducing the work function to the optimal range of 3.5-4.5~eV and achieving near-zero Gibbs free energy (\dgh) values of 0.18-0.16~eV, conditions ideal for efficient hydrogen adsorption and desorption. Bader charge analysis reveals substantial charge redistribution with enhanced electron accumulation at \ce{Zr} and \ce{N} sites, further driving catalytic performance. This synergy between optimized electronic structure and catalytic properties establishes \ce{Zr}-doped MXenes as cost-effective, high-performance alternatives to noble metals for HER. By combining exceptional catalytic efficiency with scalability, our work positions \ce{Zr}-doped MXenes as a breakthrough for green hydrogen production, offering a robust pathway toward renewable energy technologies and advancing the design of next-generation non-precious metal catalysts. MXenes ; Catalysis ; Doping ; Materials science ; Catalytic efficiency ; Chemical engineering ; Nanotechnology ; Chemistry ; Optoelectronics ; Engineering ; Organic chemistry MXene and MAX Phase Materials ; Nanomaterials for catalytic reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Tawatchai Charinpanitkul | Kajornsak Faungnawakij | Suwussa Bamrungsap | Sirapassorn Kiatphuengporn | Wiwut Tanthapanichakoon
Source: KONA Powder and Particle Journal (article, 2025-05-16)
Field: Materials Science — Materials Chemistry

Advancement and Contributions of Nanoparticle Technology in Thailand from 2008 to 2024 As an extension of Particle Technology (PT), “nanoparticle technology (NPT)” has emerged as a transformative research endeavor in many countries, including Thailand. NPT has delivered significant strides in research, development, and applications. This review paper explores the advancements and contributions of NPT within Thailand’s scientific community and industrial sectors by analyzing original technical publications on Thailand’s contributions during 2008–2024. Also, a brief mention of the establishment of the Center of Excellence in Particle Technology (CEPT) at Chulalongkorn University and the National Nanotechnology Center (NANOTEC) under the National Science and Technology Development Agency (NSTDA) is given. The key NPT research issues, namely, synthesis methods, characterization techniques, and applications across various disciplines, including medicine, agriculture, and the environment, are selectively reviewed. The paper also discusses collaborative efforts, challenges, and future directions, highlighting Thailand’s roles in the global landscape. Materials science ; Nanoparticle ; Nanotechnology ; Business Nanoparticles: synthesis and applications
Authors: Mahmoud T. Amer | Ahmed Elmojarrush | Adel Alsosi
Source: International Journal of Electrical Engineering and Sustainability (article, 2025-04-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Materials of Supercapacitor: Applications and Developments Supercapacitors (SCs), also known as electrochemical capacitors, have emerged as promising energy storage devices due to their high-power density, rapid charge–discharge capabilities, and long cycle life. Central to their performance is the selection and optimization of materials used in electrodes, electrolytes, separators, and current collectors. This article presents a comprehensive review of the latest advancements in supercapacitor materials, focusing on carbon-based structures, metal oxides, conducting polymers, and emerging hybrid composites. The role of electrolytes—aqueous, organic, and ionic liquids—in determining the electrochemical window and overall device efficiency is also discussed. Furthermore, the article explores recent trends such as nanostructuring, sustainable material synthesis, and solid-state supercapacitor design. Applications of SCs across portable electronics, electric vehicles, renewable energy systems, and grid storage are examined in detail. Finally, the paper identifies existing challenges in enhancing energy density, mechanical stability, and cost-effectiveness, and highlights future perspectives including the use of AI-assisted material discovery and hybrid energy system integration. Supercapacitor ; Electrochemical energy storage ; Renewable energy ; Energy storage ; Material selection ; Emerging technologies ; Sustainable energy Supercapacitor Materials and Fabrication ; Aerogels and thermal insulation ; Advanced battery technologies research
Authors: М. М. Асадов | С. Н. Мустафаева | S. O. Mammadova
Source: Alloys (article, 2025-12-24)
Field: Materials Science — Materials Chemistry

DFT Calculation of the Electronic Properties of Cubic Ti3Sb Crystals with Adsorbed and/or Partially Substituted Nitrogen Intermetallic alloys based on A15-type compounds, including cubic Ti3Sb, attract increasing interest due to their tunable electronic properties and potential for surface-related functional applications. Here, the interaction of nitrogen with Ti3Sb is systematically investigated using spin-polarized density functional theory within the GGA-PBE approximation. Nitrogen adsorption was analyzed on the Ti3Sb (111), (100), and (110) surfaces by considering top, bridge, and hollow sites at different surface coverages. Low nitrogen coverage was found to minimize lateral adsorbate interactions, allowing reliable evaluation of single-atom adsorption energies. Among the studied configurations, nitrogen adsorption at the hollow site of the Ti3Sb (111) surface is energetically most favorable. In addition, partial substitution of Ti or Sb atoms by nitrogen in Ti3Sb supercells was examined to assess its effect on bulk electronic properties. Nitrogen incorporation leads to pronounced modifications of the electronic band structure, density of states, and local magnetic moments, with a strong dependence on crystallographic direction. The calculated results reveal distinct electronic anisotropies originating from direction-dependent band dispersion and associated effective carrier masses. These findings clarify the role of nitrogen in tailoring both surface and bulk electronic characteristics of Ti3Sb and provide a theoretical basis for the targeted design of A15-type intermetallic materials for sensing, catalytic, and energy-related applications. Nitrogen ; Density functional theory ; Adsorption ; Electronic structure ; Intermetallic ; Dispersion (optics) ; Anisotropy MXene and MAX Phase Materials ; Intermetallics and Advanced Alloy Properties ; Heusler alloys: electronic and magnetic properties
Authors: Nikita Pak | Mikhail K. Tatmyshevskiy | Ivan A. Kruglov | Konstantin Kravtsov | А. А. Миннеханов | Dmitriy Grudinin | Adilet N. Toksumakov | Aleksandr S. Slavich | Dmitry I. Yakubovsky | Andrey A. Vyshnevyy | Marwa A. El-Sayed | G. A. Ermolaev | Aleksey V. Arsenin | В. С. Волков
Source: ArXiv.org (preprint, 2025-12-10)
Field: Materials Science — Materials Chemistry

Ionic Disorder-Mediated Exfoliation and Optical Birefringence in a Non-van der Waals Oxide The landscape of two-dimensional photonics has been dominated by van der Waals (vdW) materials. Expanding this library to include non-vdW layered systems promises enhanced environmental robustness and access to novel functionalities, such as strong ionic conductivity, yet their exfoliation remains challenging. Here, we establish Na2Zn2TeO6 (NZTO), a P2-type superionic conductor, as an exfoliable non-vdW optical material. We demonstrate that the highly disordered, mobile Na+ interlayer inherently facilitates mechanical cleavage down to few-nanometer thicknesses (about 4 nm). Optical interrogation via spectroscopic ellipsometry reveals NZTO as a wide-bandgap dielectric with pronounced optical birefringence (Delta_n about 0.25) across the visible and near-infrared spectrum. The lattice dynamics, probed by temperature-resolved Raman spectroscopy, underscore the rigidity of the [Zn2TeO6]2- framework, which remains largely decoupled from the high ionic mobility. These results identify NZTO as a compelling platform for robust, anisotropic dielectric photonics, simultaneously opening a pathway toward the convergence of ionic transport and optical control - an emerging paradigm we term iono-photonics. van der Waals force ; Ionic bonding ; Birefringence ; Dielectric ; Oxide ; Anisotropy ; Raman spectroscopy ; Dielectric function 2D Materials and Applications ; Photorefractive and Nonlinear Optics ; Graphene research and applications