jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wei Qu | Zhuoyun Tang | Su Tang | Tao P. Zhong | Huinan Zhao | Shuanghong Tian | Dong Shu | Chun He
Source: Proceedings of the National Academy of Sciences (article, 2024-04-08)
Field: Materials Science — Materials Chemistry

Precisely constructing orbital coupling-modulated iron dinuclear site for enhanced catalytic ozonation performance The advancement of atomically precise dinuclear heterogeneous catalysts holds great potential in achieving efficient catalytic ozonation performance and contributes to the understanding of synergy mechanisms during reaction conditions. Herein, we demonstrate a "ship-in-a-bottle and pyrolysis" strategy that utilizes Fe<sub>2</sub>(CO)<sub>9</sub> dinuclear-cluster to precisely construct Fe<sub>2</sub> site, consisting of two Fe<sub>1</sub>-N<sub>3</sub> units connected by Fe-Fe bonds and firmly bonded to N-doped carbon. Systematic characterizations and theoretical modeling reveal that the Fe-Fe coordination motif markedly reduced the devotion of the antibonding state in the Fe-O bond because of the strong orbital coupling interaction of dual Fe <i>d</i>-<i>d</i> orbitals. This facilitates O-O covalent bond cleavage of O<sub>3</sub> and enhances binding strength with reaction intermediates (atomic oxygen species; *O and *OO), thus boosting catalytic ozonation performance. As a result, Fe dinuclear site catalyst exhibits 100% ozonation efficiency for CH<sub>3</sub>SH elimination, outperforming commercial MnO<sub>2</sub> catalysts by 1,200-fold. This research provides insights into the atomic-level structure-activity relationship of ozonation catalysts and extends the use of dinuclear catalysts in catalytic ozonation and beyond. Catalysis ; Chemistry ; Antibonding molecular orbital ; Covalent bond ; Bond cleavage ; Photochemistry ; Atomic orbital ; Crystallography ; Organic chemistry Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Advanced oxidation water treatment
Authors: Shouvik Mahanty | Santanu Majumder | Richard Paul | Ramin Boroujerdi | Eugenia Valsami‐Jones | Christian Laforsch
Source: The Science of The Total Environment (review, 2024-06-27)
Field: Materials Science — Materials Chemistry

A review on nanomaterial-based SERS substrates for sustainable agriculture The agricultural sector plays a pivotal role in driving the economy of many developing countries. Any dent in this economical structure may have a severe impact on a country's population. With rising climate change and increasing pollution, the agricultural sector is experiencing significant damage. Over time this cumulative damage will affect the integrity of food crops and create food security issues around the world. Therefore, an early warning system is needed to detect possible stress on food crops. Here we present a review of the recent developments in nanomaterial-based Surface Enhanced Raman Spectroscopy (SERS) substrates which could be utilized to monitor agricultural crop responses to natural and anthropogenic stress. Initially, our review delves into diverse and cost-effective strategies for fabricating SERS substrates, emphasizing their intelligent utilization across various agricultural scenarios. In the second phase of our review, we spotlight the specific application of SERS in addressing critical food security issues. By detecting nutrients, hormones, and effector molecules in plants, SERS provides valuable insights into plant health. Furthermore, our exploration extends to the detection of contaminants, chemicals, and foodborne pathogens within plants, showcasing the versatility of SERS in ensuring food safety. The cumulative knowledge derived from these discussions illustrates the transformative potential of SERS in bolstering the agricultural economy. By enhancing precision in nutrient management, monitoring plant health, and enabling rapid detection of harmful substances, SERS emerges as a pivotal tool in promoting sustainable and secure agricultural practices. Its integration into agricultural processes not only augments productivity but also establishes a robust defence against potential threats to crop yield and food quality. As SERS continues to evolve, its role in shaping the future of agriculture becomes increasingly pronounced, promising a paradigm shift in how we approach and address challenges in food production and safety. Nanomaterials ; Agriculture ; Sustainable agriculture ; Nanotechnology ; Environmental science ; Environmental chemistry ; Environmental planning ; Business ; Chemistry ; Materials science ; Geography ; Archaeology Advanced Nanomaterials in Catalysis ; Water Quality Monitoring and Analysis ; Nanoparticles: synthesis and applications
Authors: Pablo Montero de Hijes | Christoph Dellago | Ryosuke Jinnouchi | Bernhard Schmiedmayer | Georg Kresse
Source: The Journal of Chemical Physics (article, 2024-03-20)
Field: Materials Science — Materials Chemistry

Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks In this paper, we investigate the performance of different machine learning potentials (MLPs) in predicting key thermodynamic properties of water using RPBE + D3. Specifically, we scrutinize kernel-based regression and high-dimensional neural networks trained on a highly accurate dataset consisting of about 1500 structures, as well as a smaller dataset, about half the size, obtained using only on-the-fly learning. This study reveals that despite minor differences between the MLPs, their agreement on observables such as the diffusion constant and pair-correlation functions is excellent, especially for the large training dataset. Variations in the predicted density isobars, albeit somewhat larger, are also acceptable, particularly given the errors inherent to approximate density functional theory. Overall, this study emphasizes the relevance of the database over the fitting method. Finally, this study underscores the limitations of root mean square errors and the need for comprehensive testing, advocating the use of multiple MLPs for enhanced certainty, particularly when simulating complex thermodynamic properties that may not be fully captured by simpler tests. Artificial neural network ; Machine learning ; Artificial intelligence ; Regression ; Kernel (algebra) ; Computer science ; Mathematics ; Statistics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Phase Equilibria and Thermodynamics
Authors: Ning Mao | Cheng Xu | Jiangxu Li | Ting Bao | Peitao Liu | Yong Xu | Claudia Felser | Liang Fu | Yang Zhang
Source: Communications Physics (article, 2024-08-03)
Field: Materials Science — Materials Chemistry

Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe2 Abstract Large-scale moiré systems are extraordinarily sensitive, with even minute atomic shifts leading to significant changes in electronic structures. Here, we investigate the lattice relaxation effect on moiré band structures in twisted bilayer MoTe 2 with two approaches: (a) large-scale plane-wave basis first principle calculation down to 2.88°, (b) transfer learning structure relaxation + local-basis first principles calculation down to 1.1°. We use two types of van der Waals corrections: the D2 method of Grimme and the density-dependent energy correction, and find that the density-dependent energy correction yields a continuous evolution of bandwidth with twist angles. Based on the above results. we develop a complete continuum model with a single set of parameters for a wide range of twist angles, and perform many-body simulations at ν = −1, −2/3, −1/3. Bilayer ; Relaxation (psychology) ; Condensed matter physics ; Materials science ; Chemical physics ; Physics ; Psychology ; Chemistry ; Neuroscience ; Membrane 2D Materials and Applications ; Topological Materials and Phenomena ; Electronic and Structural Properties of Oxides
Authors: Shuqin Lan | Chang Yu | Jinhe Yu | Xiubo Zhang | Yingbin Liu | Yuanyang Xie | Jianjian Wang | Jieshan Qiu
Source: Small (review, 2024-03-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Advances in Low‐Temperature Liquid Electrolyte for Supercapacitors As one of the key components of supercapacitors, electrolyte is intensively investigated to promote the fast development of the energy supply system under extremely cold conditions. However, high freezing point and sluggish ion transport kinetics for routine electrolytes hinder the application of supercapacitors at low temperatures. Resultantly, the liquid electrolyte should be oriented to reduce the freezing point, accompanied by other superior characteristics, such as large ionic conductivity, low viscosity and outstanding chemical stability. In this review, the intrinsically physical parameters and microscopic structure of low-temperature electrolytes are discussed thoroughly, then the previously reported strategies that are used to address the associated issues are summarized subsequently from the aspects of aqueous and non-aqueous electrolytes (organic electrolyte and ionic liquid electrolyte). In addition, some advanced spectroscopy techniques and theoretical simulation to better decouple the solvation structure of electrolytes and reveal the link between the key physical parameters and microscopic structure are briefly presented. Finally, the further improvement direction is put forward to provide a reference and guidance for the follow-up research. Electrolyte ; Supercapacitor ; Ionic liquid ; Materials science ; Ionic conductivity ; Conductivity ; Solvation ; Freezing point ; Chemical engineering ; Nanotechnology ; Electrochemistry ; Ion ; Chemistry ; Electrode ; Thermodynamics ; Organic chemistry ; Physical chemistry ; Physics Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies ; Advanced battery technologies research
Authors: Zezhu Zeng | Xingchen Shen | Ruihuan Cheng | Olivier Pérez | Niuchang Ouyang | Zheyong Fan | Pierric Lemoine | B. Raveau | Emmanuel Guilmeau | Yue Chen
Source: Nature Communications (article, 2024-04-08)
Field: Materials Science — Materials Chemistry

Pushing thermal conductivity to its lower limit in crystals with simple structures Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI<sub>2</sub> (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room temperature. To understand this anomaly, we perform in-depth theoretical studies based on ab initio molecular dynamics simulations and anharmonic lattice dynamics. We find that the unique atomic arrangement and weak chemical bonding provide a permissive environment for strong oscillations of Ag atoms, leading to a considerable rattling behaviour and giant lattice anharmonicity. This feature is also verified by the experimental probability density function refinement of single-crystal diffraction. The particularly strong anharmonicity breaks down the conventional phonon gas model, giving rise to non-negligible wavelike phonon behaviours in AgTlI<sub>2</sub> at 300 K. Intriguingly, unlike many strongly anharmonic materials where a small propagative thermal conductivity is often accompanied by a large diffusive thermal conductivity, we find an unusual coexistence of ultralow propagative and diffusive thermal conductivities in AgTlI<sub>2</sub> based on the thermal transport unified theory. This study underscores the potential of simple crystal structures in achieving low thermal conductivity and encourages further experimental research to enrich the family of materials with ultralow thermal conductivity. Thermal conductivity ; Simple (philosophy) ; Materials science ; Limit (mathematics) ; Conductivity ; Crystal (programming language) ; Thermal ; Crystal structure ; Crystallography ; Physics ; Composite material ; Chemistry ; Computer science ; Thermodynamics ; Mathematics ; Quantum mechanics ; Mathematical analysis Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Expansion and Ionic Conductivity
Authors: Leixin Liu | Wenwei Liu | Fei Wang | Xiaofeng Peng | Duk‐Yong Choi | Hua Cheng | Yangjian Cai | Shuqi Chen
Source: Light Science & Applications (article, 2024-06-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultra-robust informational metasurfaces based on spatial coherence structures engineering Optical information transmission is vital in modern optics and photonics due to its concurrent and multi-dimensional nature, leading to tremendous applications such as optical microscopy, holography, and optical sensing. Conventional optical information transmission technologies suffer from bulky optical setup and information loss/crosstalk when meeting scatterers or obstacles in the light path. Here, we theoretically propose and experimentally realize the simultaneous manipulation of the coherence lengths and coherence structures of the light beams with the disordered metasurfaces. The ultra-robust optical information transmission and self-reconstruction can be realized by the generated partially coherent beam with modulated coherence structure even 93% of light is recklessly obstructed during light transmission, which brings new light to robust optical information transmission with a single metasurface. Our method provides a generic principle for the generalized coherence manipulation on the photonic platform and displays a variety of functionalities advancing capabilities in optical information transmission such as meta-holography and imaging in disordered and perturbative media. Coherence (philosophical gambling strategy) ; Photonics ; Holography ; Optics ; Transmission (telecommunications) ; Computer science ; Crosstalk ; Coherence theory ; Optical path ; Spatial coherence ; Coherence length ; Optoelectronics ; Physics ; Telecommunications ; Laser Metamaterials and Metasurfaces Applications ; Random lasers and scattering media ; Orbital Angular Momentum in Optics
Authors: Qinxi Liu | Jinchao Kang | Peng Wang | Weiwei Gao | Yan Qi | Jijun Zhao | Xue Jiang
Source: Advanced Functional Materials (article, 2024-04-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Inverse Magnetocaloric Effect in Altermagnetic 2D Non‐van der Waals FeX (X = S and Se) Semiconductors Abstract The concept of altermagnet (AM), which is neither ferromagnet nor antiferromagnet, has recently been proposed as compensated collinear magnet. Among 2D non‐van der Waals crystals, one of the thinnest altermagnets is identified and their interesting physical phenomenon at 2D limit is investigated. According to symmetry analysis and first‐principles calculations, 2D FeX (X = S, Se) sheets with one‐unit‐cell thickness are intrinsic altermagnetic semiconductors with observable magnitude of spin splitting (103−193 meV), high magnetic transition temperature ( T AM = 400 and 190 K), large out‐of‐plane magnetic anisotropy energy (0.24 and 0.74 meV per atom) and considerable metal‐like anomalous Hall conductivity (143 and 249 Ω −1 cm −1 ). Moreover, the spin lattices of these 2D FeX ultrathin films are formed by parallel diamond‐like chains with spin frustrated interaction through spin exchange along the b direction. Consequently, an inverse magnetocaloric effect with positive ∆ S m values of 1.7–8.2 mJ kg −1 K −1 near T AM is observed. These results enrich the database of altermagnets and provide deep insights into the spin frustration effect in 2D magnets, which paves the avenue for the next‐generation spintronics. Materials science ; Magnetic refrigeration ; van der Waals force ; Semiconductor ; Inverse ; Condensed matter physics ; Thermodynamics ; Nanotechnology ; Quantum mechanics ; Optoelectronics ; Geometry ; Physics ; Molecule ; Magnetization ; Mathematics Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; 2D Materials and Applications
Authors: Zhen Dong | Wenhao Jiang | Chunlong Wu | Ting Chen | Jiayi Chen | Xuan Ding | Shu Zheng | Kiryl D. Piatkevich | Yi Zhu | Tiannan Guo
Source: Nature Communications (article, 2024-10-30)
Field: Chemistry — Spectroscopy

Spatial proteomics of single cells and organelles on tissue slides using filter-aided expansion proteomics Hydrogel-based tissue expansion combined with mass spectrometry (MS) offers an emerging spatial proteomics approach. Here, we present a filter-aided expansion proteomics (FAXP) strategy for spatial proteomics analysis of archived formalin-fixed paraffin-embedded (FFPE) specimens. Compared to our previous ProteomEx method, FAXP employed a customized tip device to enhance both the stability and throughput of sample preparation, thus guaranteeing the reproducibility and robustness of the workflow. FAXP achieved a 14.5-fold increase in volumetric resolution. It generated over 8 times higher peptide yield and a 255% rise in protein identifications while reducing sample preparation time by 50%. We also demonstrated the applicability of FAXP using human colorectal FFPE tissue samples. Furthermore, for the first time, we achieved bona fide single-subcellular proteomics under image guidance by integrating FAXP with laser capture microdissection. Proteomics ; Laser capture microdissection ; Microdissection ; Computational biology ; Quantitative proteomics ; Computer science ; Chemistry ; Biology ; Biochemistry Advanced Proteomics Techniques and Applications ; Advanced biosensing and bioanalysis techniques ; Mass Spectrometry Techniques and Applications
Authors: Neha Joshi | Kishore Garapati | Vivek Ghose | Richard K. Kandasamy | Akhilesh Pandey
Source: Clinical Proteomics (review, 2024-02-22)
Field: Chemistry — Spectroscopy

Recent progress in mass spectrometry-based urinary proteomics Serum or plasma is frequently utilized in biomedical research; however, its application is impeded by the requirement for invasive sample collection. The non-invasive nature of urine collection makes it an attractive alternative for disease characterization and biomarker discovery. Mass spectrometry-based protein profiling of urine has led to the discovery of several disease-associated biomarkers. Proteomic analysis of urine has not only been applied to disorders of the kidney and urinary bladder but also to conditions affecting distant organs because proteins excreted in the urine originate from multiple organs. This review provides a progress update on urinary proteomics carried out over the past decade. Studies summarized in this review have expanded the catalog of proteins detected in the urine in a variety of clinical conditions. The wide range of applications of urine analysis-from characterizing diseases to discovering predictive, diagnostic and prognostic markers-continues to drive investigations of the urinary proteome. Proteomics ; Biomarker discovery ; Urine ; Urinary system ; Proteome ; Biomarker ; Medicine ; Mass spectrometry ; Bioinformatics ; Internal medicine ; Biology ; Chemistry ; Chromatography Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Yichao Liu | Xiaomin Ma | Kun Chao | Fei Sun | Zihao Chen | Jinyuan Shan | Hanchuan Chen | Gang Zhao | Shaojie Chen
Source: Opto-Electronic Science (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Simultaneously realizing thermal and electromagnetic cloaking by multi-physical null medium Simultaneously manipulating multiple physical fields plays an important role in the increasingly complex integrated systems, aerospace equipment, biochemical productions, etc. For on-chip systems with high integration level, the precise and efficient control of the propagation of electromagnetic waves and heat fluxes simultaneously is particularly important. In this study, we propose a graphical designing method (i.e., thermal-electromagnetic surface transformation) based on thermal-electromagnetic null medium to simultaneously control the propagation of electromagnetic waves and thermal fields according to the pre-designed paths. A thermal-electromagnetic cloak, which can create a cloaking effect on both electromagnetic waves and thermal fields simultaneously, is designed by thermal-electromagnetic surface transformation and verified by both numerical simulations and experimental measurements. The thermal-electromagnetic surface transformation proposed in this study provides a new methodology for simultaneous controlling on electromagnetic and temperature fields, and may have significant applications in improving thermal-electromagnetic compatibility problem, protecting of thermal-electromagnetic sensitive components, and improving efficiency of energy usage for complex on-chip systems. Cloaking ; Null (SQL) ; Physics ; Computer science ; Metamaterial ; Optics ; Data mining Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Advanced Optical Imaging Technologies
Authors: Aqsa Mushtaq | Ameer Fawad Zahoor | Sajjad Ahmad | Muhammad Jawwad Saif | Atta ul Haq | Samreen Gul Khan | Aamal A. Al‐Mutairi | Ali Irfan | Sami A. Al‐Hussain | Magdi E. A. Zaki
Source: ACS Omega (review, 2024-05-06)
Field: Chemistry — Organic Chemistry

A Comprehensive Review on Benzofuran Synthesis Featuring Innovative and Catalytic Strategies Benzofurans have intrigued both pharmaceutical researchers and chemists owing to the medicinal usage of their derivatives against copious disease-causing agents (i.e., bacteria, viruses, and tumors). These heterocyclic scaffolds are pervasively encountered in a number of natural products and drugs. The ever-increasing utilization of benzofuran derivatives as pharmaceutical agents persuaded the chemists to devise novel and facile methodological approaches to assemble the biologically potent benzofuran nucleus. This review summarizes the current developments regarding the innovative synthetic routes and catalytic strategies to procure the synthesis of benzofuran heterocycles with their corresponding mechanistic details, reported by several research groups during 2021-2023. Benzofuran ; Combinatorial chemistry ; Chemistry ; Biochemical engineering ; Nanotechnology ; Organic chemistry ; Engineering ; Materials science Multicomponent Synthesis of Heterocycles ; Sulfur-Based Synthesis Techniques ; Synthesis and biological activity
Authors: Théoneste Umumararungu | Noël Gahamanyi | Janvier Mukiza | Gratien Habarurema | Jonathan Katandula | Alexis Rugamba | Védaste Kagisha
Source: Amino Acids (review, 2024-08-25)
Field: Materials Science — Materials Chemistry

Proline, a unique amino acid whose polymer, polyproline II helix, and its analogues are involved in many biological processes: a review Proline is a unique amino acid in that its side-chain is cyclised to the backbone, thus giving proline an exceptional rigidity and a considerably restricted conformational space. Polyproline forms two well-characterized helical structures: a left-handed polyproline helix (PPII) and a right-handed polyproline helix (PPI). Usually, sequences made only of prolyl residues are in PPII conformation, but even sequences not rich in proline but which are rich in glycine, lysine, glutamate, or aspartate have also a tendency to form PPII helices. Currently, the only way to study unambiguously PPII structure in solution is to use spectroscopies based on optical activity such as circular dichroism, vibrational circular dichroism and Raman optical activity. The importance of the PPII structure is emphasized by its ubiquitous presence in different organisms from yeast to human beings where proline-rich motifs and their binding domains are believed to be involved in vital biological processes. Some of the domains that are bound by proline-rich motifs include SH3 domains, WW domains, GYF domains and UEV domains, etc. The PPII structure has been demonstrated to be essential to biological activities such as signal transduction, transcription, cell motility, and immune response. Polyproline helix ; Proline ; Circular dichroism ; Amino acid ; Chemistry ; Helix (gastropod) ; Biochemistry ; Stereochemistry ; Peptide ; Biophysics ; Biology Enzyme Structure and Function ; Glycosylation and Glycoproteins Research ; Protein Structure and Dynamics