jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alessio Zuliani | Noureddine Khiar | Carolina Carrillo‐Carrión
Source: Analytical and Bioanalytical Chemistry (review, 2023-01-04)
Field: Chemistry — Inorganic Chemistry

Recent progress of metal–organic frameworks as sensors in (bio)analytical fields: towards real-world applications The deployment of metal-organic frameworks (MOFs) in a plethora of analytical and bioanalytical applications is a growing research area. Their unique properties such as high but tunable porosity, well-defined channels or pores, and ease of post-synthetic modification to incorporate additional functional units make them ideal candidates for sensing applications. This is possible because the interaction of analytes with a MOF often results in a change in its structure, eventually leading to a modification of the intrinsic physicochemical properties of the MOF which is then transduced into a measurable signal. The high porosity allows for the adsorption of analytes very efficiently, while the tunable pore sizes/nature and/or installation of specific recognition groups allow modulating the affinity towards different classes of compounds, which in turn lead to good sensor sensitivity and selectivity, respectively. Some figures are given to illustrate the potential of MOF-based sensors in the most relevant application fields, and future challenges and opportunities to their possible translation from academia (i.e., laboratory testing of MOF sensing properties) to industry (i.e., real-world analytical sensor devices) are critically discussed. Nanotechnology ; Bioanalysis ; Metal-organic framework ; Analyte ; Porosity ; Adsorption ; Computer science ; Biochemical engineering ; Materials science ; Process engineering ; Chemistry ; Engineering ; Organic chemistry ; Chromatography Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Advanced Nanomaterials in Catalysis
Authors: Lu Dai | Anwang Dong | Xiangjian Meng | Huanyu Liu | Yueting Li | Pengfei Li | Bo Wang
Source: Angewandte Chemie International Edition (article, 2023-02-09)
Field: Materials Science — Materials Chemistry

Enhancement of Visible‐Light‐Driven Hydrogen Evolution Activity of 2D π‐Conjugated Bipyridine‐Based Covalent Organic Frameworks via Post‐Protonation Photocatalytic hydrogen (H<sub>2</sub> ) evolution represents a promising and sustainable technology. Covalent organic frameworks (COFs)-based photocatalysts have received growing attention. A 2D fully conjugated ethylene-linked COF (BTT-BPy-COF) was fabricated with a dedicated designed active site. The introduced bipyridine sites enable a facile post-protonation strategy to fine-tune the actives sites, which results in a largely improved charge-separation efficiency and increased hydrophilicity in the pore channels synergically. After modulating the degree of protonation, the optimal BTT-BPy-PCOF exhibits a remarkable H<sub>2</sub> evolution rate of 15.8 mmol g<sup>-1</sup> h<sup>-1</sup> under visible light, which surpasses the biphenyl-based COF 6 times. By using different types of acids, the post-protonation is proved to be a potential universal strategy for promoting photocatalytic H<sub>2</sub> evolution. This strategy would provide important guidance for the design of highly efficient organic semiconductor photocatalysts. Protonation ; Covalent organic framework ; Conjugated system ; Photocatalysis ; Covalent bond ; Biphenyl ; Chemistry ; Photochemistry ; Bipyridine ; Materials science ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Polymer ; Ion Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Zhiling Zheng | Ali H. Alawadhi | Saumil Chheda | Silvio Neumann | Nakul Rampal | Shengchao Liu | Ha L. Nguyen | Yen-hsu Lin | Zichao Rong | J. Ilja Siepmann | Laura Gagliardi | Anima Anandkumar | Christian Borgs | Jennifer Chayes | Omar M. Yaghi
Source: Journal of the American Chemical Society (article, 2023-12-13)
Field: Chemistry — Inorganic Chemistry

Shaping the Water-Harvesting Behavior of Metal–Organic Frameworks Aided by Fine-Tuned GPT Models We construct a data set of metal-organic framework (MOF) linkers and employ a fine-tuned GPT assistant to propose MOF linker designs by mutating and modifying the existing linker structures. This strategy allows the GPT model to learn the intricate language of chemistry in molecular representations, thereby achieving an enhanced accuracy in generating linker structures compared with its base models. Aiming to highlight the significance of linker design strategies in advancing the discovery of water-harvesting MOFs, we conducted a systematic MOF variant expansion upon state-of-the-art MOF-303 utilizing a multidimensional approach that integrates linker extension with multivariate tuning strategies. We synthesized a series of isoreticular aluminum MOFs, termed Long-Arm MOFs (LAMOF-1 to LAMOF-10), featuring linkers that bear various combinations of heteroatoms in their five-membered ring moiety, replacing pyrazole with either thiophene, furan, or thiazole rings or a combination of two. Beyond their consistent and robust architecture, as demonstrated by permanent porosity and thermal stability, the LAMOF series offers a generalizable synthesis strategy. Importantly, these 10 LAMOFs establish new benchmarks for water uptake (up to 0.64 g g<sup>-1</sup>) and operational humidity ranges (between 13 and 53%), thereby expanding the diversity of water-harvesting MOFs. Linker ; Chemistry ; Moiety ; Metal-organic framework ; Combinatorial chemistry ; Modularity (biology) ; Modular design ; Heteroatom ; Ring (chemistry) ; Nanotechnology ; Computer science ; Organic chemistry ; Materials science Metal-Organic Frameworks: Synthesis and Applications ; Boron and Carbon Nanomaterials Research ; Machine Learning in Materials Science
Authors: Shenghui Zhou | Wenrui Ma | Uzma Anjum | Mohammadreza Kosari | Shibo Xi | Sergey M. Kozlov | Hua Chun Zeng
Source: Nature Communications (article, 2023-09-21)
Field: Materials Science — Materials Chemistry

Strained few-layer MoS2 with atomic copper and selectively exposed in-plane sulfur vacancies for CO2 hydrogenation to methanol In-plane sulfur vacancies (Sv) in molybdenum disulfide (MoS<sub>2</sub>) were newly unveiled for CO<sub>2</sub> hydrogenation to methanol, whereas edge Sv were found to facilitate methane formation. Thus, selective exposure and activation of basal plane is crucial for methanol synthesis. Here, we report a mesoporous silica-encapsulated MoS<sub>2</sub> catalysts with fullerene-like structure and atomic copper (Cu/MoS<sub>2</sub>@SiO<sub>2</sub>). The main approach is based on a physically constrained topologic conversion of molybdenum dioxide (MoO<sub>2</sub>) to MoS<sub>2</sub> within silica. The spherical curvature enables the generation of strain and Sv in inert basal plane. More importantly, fullerene-like structure of few-layer MoS<sub>2</sub> can selectively expose in-plane Sv and reduce the exposure of edge Sv. After promotion by atomic copper, the resultant Cu/MoS<sub>2</sub>@SiO<sub>2</sub> exhibits stable specific methanol yield of 6.11 mol<sub>MeOH</sub> mol<sub>Mo</sub><sup>-1</sup> h<sup>-1</sup> with methanol selectivity of 72.5% at 260 °C, much superior to its counterparts lacking the fullerene-like structure and copper decoration. The reaction mechanism and promoting role of copper are investigated by in-situ DRIFTS and in-situ XAS. Theoretical calculations demonstrate that the compressive strain facilitates Sv formation and CO<sub>2</sub> hydrogenation, while tensile strain accelerates the regeneration of active sites, rationalizing the critical role of strain. Copper ; Methanol ; Molybdenum disulfide ; Materials science ; Molybdenum ; Sulfur ; Catalysis ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Composite material ; Organic chemistry ; Metallurgy MXene and MAX Phase Materials ; Catalysis and Hydrodesulfurization Studies ; Catalysts for Methane Reforming
Authors: Qingbin Fan | Weizhu Xu | Xuemei Hu | Wenqi Zhu | Tao Yue | Feng Yan | Peicheng Lin | Lu Chen | Junyeob Song | Henri J. Lezec | Amit Agrawal | Yanqing Lu | Ting Xu
Source: Nature Communications (article, 2023-11-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Disordered metasurface enabled single-shot full-Stokes polarization imaging leveraging weak dichroism Polarization, one of the fundamental properties of light, is critical for certain imaging applications because it captures information from the scene that cannot directly be recorded by traditional intensity cameras. Currently, mainstream approaches for polarization imaging rely on strong dichroism of birefringent crystals or artificially fabricated structures that exhibit a high diattenuation typically exceeding 99%, which corresponds to a polarization extinction ratio (PER) >~100. This not only limits the transmission efficiency of light, but also makes them either offer narrow operational bandwidth or be non-responsive to the circular polarization. Here, we demonstrate a single-shot full-Stokes polarization camera incorporating a disordered metasurface array with weak dichroism. The diattenuation of the metasurface array is ~65%, which corresponds to a PER of ~2. Within the framework of compressed sensing, the proposed disordered metasurface array serves as an efficient sensing matrix. By incorporating a mask-aware reconstruction algorithm, the signal can be accurately recovered with a high probability. In our experiments, the proposed approach exhibits high-accuracy full-Stokes polarimetry and high-resolution real-time polarization imaging. Our demonstration highlights the potential of combining meta-optics with reconstruction algorithms as a promising approach for advanced imaging applications. Optics ; Polarimetry ; Stokes parameters ; Birefringence ; Dichroism ; Polarization (electrochemistry) ; Physics ; Mueller calculus ; Circular polarization ; Polarizer ; Compressed sensing ; Materials science ; Computer science ; Scattering ; Artificial intelligence Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Random lasers and scattering media
Authors: Fenglei Liu | Shan‐Shan Wang | Chaofeng Zhao | Baowei Hu
Source: Biochar (article, 2023-06-01)
Field: Chemistry — Inorganic Chemistry

Constructing coconut shell biochar/MXenes composites through self-assembly strategy to enhance U(VI) and Cs(I) immobilization capability Abstract Herein, a biochar-based composite (Ti 3 C 2 T x @biochar-PDA/PEI) was constructed by decorating Ti 3 C 2 T x and polydopamine on coconut shell biochar via electrostatic self-assembly method. Different characterization techniques were applied to explore the structure, morphology and composition of the sorbents. It was found that the higher porosity and diverse functional groups were conducive for Ti 3 C 2 T x @biochar-PDA/PEI to capture radionuclides, and the water environmental conditions made a great contribution to the adsorption process. The process of removing U(VI)/Cs(I) well complied with the Langmuir isotherm and Pseudo-second-order equations, which indicated that the single layer chemical adsorption occurred on the solid liquid interface. Meanwhile, this produced composite exhibited superior removal performance under complex co-existing ion environment, and the maximum adsorption amounts of U(VI) and Cs(I) reached up to 239.7 and 40.3 mg g −1 . Impressively, this adsorbent still exhibited good adsorption performance after three cycles of regeneration. The spectral analysis and DFT calculation demonstrated that adsorption of U(VI) might be a chemical process, while the adsorption of Cs(I) should be ion exchange or electrostatic attraction. This study demonstrated the potential application of Ti 3 C 2 T x @biochar-PDA/PEI as an effective remediation strategy for radioactive wastewater cleanup. Graphical Abstract Biochar ; Adsorption ; Langmuir adsorption model ; Ion exchange ; Composite number ; Wastewater ; Chemical engineering ; Materials science ; Environmental remediation ; Chemistry ; Nuclear chemistry ; Composite material ; Ion ; Waste management ; Contamination ; Organic chemistry ; Pyrolysis Radioactive element chemistry and processing ; MXene and MAX Phase Materials ; Nuclear materials and radiation effects
Authors: Leeann Yao | Dejan Bojic | Mingyao Liu
Source: Journal of Pharmaceutical Analysis (review, 2023-06-04)
Field: Materials Science — Materials Chemistry

Applications and safety of gold nanoparticles as therapeutic devices in clinical trials Use of gold nanoparticles (GNPs) in medicine is an emerging field of translational research with vast clinical implications and exciting therapeutic potential. However, the safety of using GNPs in human subjects is an important question that remains unanswered. This study reviews over 20 clinical trials focused on GNP safety and aims to summarize all the clinical studies, completed and ongoing, to identify whether GNPs are safe to use in humans as a therapeutic platform. In these studies, GNPs were implemented as drug delivery devices, for photothermal therapy, and utilized for their intrinsic therapeutic effects by various routes of delivery. These studies revealed no major safety concerns with the use of GNPs; however, the number of trials and total patient number remains limited. Multi-dose, multi-center blinded trials are required to deepen our understanding of the use of GNPs in clinical settings to facilitate translation of this novel, multifaceted therapeutic device. Expanding clinical trials will require collaboration between clinicians, scientists, and biotechnology companies. Clinical trial ; Nanotechnology ; Medicine ; Drug delivery ; Medical physics ; Pathology ; Materials science Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticle-Based Drug Delivery
Authors: C. Crawford | Peter H. Seeberger
Source: Chemical Society Reviews (review, 2023-01-01)
Field: Chemistry — Organic Chemistry

Advances in glycoside and oligosaccharide synthesis The structural complexity of glycans poses a serious challenge in the chemical synthesis of glycosides, oligosaccharides and glycoconjugates. Glycan complexity, determined by composition, connectivity, and configuration far exceeds what nature achieves with nucleic acids and proteins. Consequently, glycoside synthesis ranks among the most complex tasks in organic synthesis, despite involving only a simple type of bond-forming reaction. Here, we introduce the fundamental principles of glycoside bond formation and summarize recent advances in glycoside bond formation and oligosaccharide synthesis. Glycoconjugate ; Glycoside ; Glycan ; Oligosaccharide ; Chemistry ; Nucleic acid ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Biochemistry ; Glycoprotein Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Microbial Metabolites in Food Biotechnology
Authors: Junjie Wang | Hao Gao | Yu Han | Chi Ding | Shuning Pan | Yong Wang | Qiuhan Jia | Hui‐Tian Wang | Dingyu Xing | Jian Sun
Source: National Science Review (review, 2023-05-08)
Field: Materials Science — Materials Chemistry

MAGUS: machine learning and graph theory assisted universal structure searcher Crystal structure predictions based on first-principles calculations have gained great success in materials science and solid state physics. However, the remaining challenges still limit their applications in systems with a large number of atoms, especially the complexity of conformational space and the cost of local optimizations for big systems. Here, we introduce a crystal structure prediction method, MAGUS, based on the evolutionary algorithm, which addresses the above challenges with machine learning and graph theory. Techniques used in the program are summarized in detail and benchmark tests are provided. With intensive tests, we demonstrate that on-the-fly machine-learning potentials can be used to significantly reduce the number of expensive first-principles calculations, and the crystal decomposition based on graph theory can efficiently decrease the required configurations in order to find the target structures. We also summarized the representative applications of this method on several research topics, including unexpected compounds in the interior of planets and their exotic states at high pressure and high temperature (superionic, plastic, partially diffusive state, etc.); new functional materials (superhard, high-energy-density, superconducting, photoelectric materials), etc. These successful applications demonstrated that MAGUS code can help to accelerate the discovery of interesting materials and phenomena, as well as the significant value of crystal structure predictions in general. Benchmark (surveying) ; Computer science ; Crystal structure prediction ; Density functional theory ; Decomposition ; Crystal structure ; Solid-state ; Theoretical computer science ; Statistical physics ; Algorithm ; Physics ; Quantum mechanics ; Engineering physics ; Chemistry Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Crystallography and molecular interactions
Authors: Kiran Bijapur | Vandana Molahalli | Apoorva Shetty | Arafat Toghan | Paola De Padova | Gurumurthy Hegde
Source: Applied Sciences (article, 2023-09-07)
Field: Materials Science — Materials Chemistry

Recent Trends and Progress in Corrosion Inhibitors and Electrochemical Evaluation Science and engineering research studies are currently concentrating on synthesizing, designing, producing, and consuming ecologically benign chemical species to replace harmful chemicals. This is due to the increasing demands of conservation knowledge and strict ecological regulations. Numerous environmentally friendly substitutes produced from natural resources, including biopolymers, plant extracts, chemical pharmaceuticals (drugs), and so on, are now frequently used as inhibitors to replace dangerous corrosion inhibitors. Many compounds have been extensively used. A range of methods, including physisorption, chemisorption, barrier protection, thin-film growth, and electrochemical procedures, will be used to provide corrosion resistance. The various kinds of corrosion inhibitors (CIs), the mechanisms underlying inhibition, and the evaluation procedures have all been covered in-depth. This review provides an overview of the relevant literature in which researchers and scientists used different types of CIs, the effect of CIs on metals, and information about designs and mechanisms used to minimize corrosion in a variety of equipment composed of alloys or metals, along with electrochemical evaluation studies. This review will provide scholars with fresh insights to advance the discipline. Corrosion ; Biochemical engineering ; Physisorption ; Nanotechnology ; Environmental science ; Materials science ; Engineering ; Chemistry ; Metallurgy ; Organic chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Xiao Zhang | Mingjian Zeng | Yewen Zhang | Chenyu Zhang | Zhisheng Gao | Fei He | Xudong Xue | Huanhuan Li | Ping Li | Gaozhan Xie | Hui Li | Xin Zhang | Ningning Guo | He Cheng | Ansheng Luo | Wei Zhao | Yizhou Zhang | Ye Tao | Runfeng Chen | Wei Huang
Source: Nature Communications (article, 2023-01-30)
Field: Materials Science — Materials Chemistry

Multicolor hyperafterglow from isolated fluorescence chromophores High-efficiency narrowband emission is always in the central role of organic optoelectronic display applications. However, the development of organic afterglow materials with sufficient color purity and high quantum efficiency for hyperafterglow is still great challenging due to the large structural relaxation and severe non-radiative decay of triplet excitons. Here we demonstrate a simple yet efficient strategy to achieve hyperafterglow emission through sensitizing and stabilizing isolated fluorescence chromophores by integrating multi-resonance fluorescence chromophores into afterglow host in a single-component copolymer. Bright multicolor hyperafterglow with maximum photoluminescent efficiencies of 88.9%, minimum full-width at half-maximums (FWHMs) of 38 nm and ultralong lifetimes of 1.64 s under ambient conditions are achieved. With this facilely designed polymer, a large-area hyperafterglow display panel was fabricated. By virtue of narrow emission band and high luminescent efficiency, the hyperafterglow presents a significant technological advance in developing highly efficient organic afterglow materials and extends the domain to new applications. Chromophore ; Afterglow ; Photoluminescence ; Fluorescence ; Materials science ; Exciton ; Optoelectronics ; Luminescence ; Quantum efficiency ; Narrowband ; Photochemistry ; Optics ; Chemistry ; Physics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Photoreceptor and optogenetics research
Authors: Y. Wang | Chao Pang | Yuzhe Wang | Junru Jin | Jingjie Zhang | Xiangxiang Zeng | Ran Su | Quan Zou | Leyi Wei
Source: Nature Communications (article, 2023-10-03)
Field: Materials Science — Materials Chemistry

Retrosynthesis prediction with an interpretable deep-learning framework based on molecular assembly tasks Automating retrosynthesis with artificial intelligence expedites organic chemistry research in digital laboratories. However, most existing deep-learning approaches are hard to explain, like a "black box" with few insights. Here, we propose RetroExplainer, formulizing the retrosynthesis task into a molecular assembly process, containing several retrosynthetic actions guided by deep learning. To guarantee a robust performance of our model, we propose three units: a multi-sense and multi-scale Graph Transformer, structure-aware contrastive learning, and dynamic adaptive multi-task learning. The results on 12 large-scale benchmark datasets demonstrate the effectiveness of RetroExplainer, which outperforms the state-of-the-art single-step retrosynthesis approaches. In addition, the molecular assembly process renders our model with good interpretability, allowing for transparent decision-making and quantitative attribution. When extended to multi-step retrosynthesis planning, RetroExplainer has identified 101 pathways, in which 86.9% of the single reactions correspond to those already reported in the literature. As a result, RetroExplainer is expected to offer valuable insights for reliable, high-throughput, and high-quality organic synthesis in drug development. Retrosynthetic analysis ; Computer science ; Artificial intelligence ; Deep learning ; Machine learning ; Data science ; Chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Asymmetric Hydrogenation and Catalysis
Authors: B. Moses Abraham | Priyanka Sinha | Prosun Halder | Jayant K. Singh
Source: Journal of Materials Chemistry A (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Fusing a machine learning strategy with density functional theory to hasten the discovery of 2D MXene-based catalysts for hydrogen generation We establish a robust and broadly applicable multistep workflow using machine learning algorithms to construct well-trained data-driven models for predicting the hydrogen evolution reaction activity of 4500 MM′XT 2 -type MXenes. MXenes ; Workflow ; Density functional theory ; Computer science ; Construct (python library) ; Artificial intelligence ; Machine learning ; Chemistry ; Materials science ; Nanotechnology ; Computational chemistry MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Hydrogen Storage and Materials