jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kevin Wu | Nelson Y. S. Lam | Daniel A. Strassfeld | Zhoulong Fan | Jennifer X. Qiao | Tao Liu | Dean Stamos | Jin‐Quan Yu
Source: Angewandte Chemie International Edition (review, 2024-02-29)
Field: Chemistry — Organic Chemistry

Palladium (II)‐Catalyzed C−H Activation with Bifunctional Ligands: From Curiosity to Industrialization In 2001, our curiosity to understand the stereochemistry of C-H metalation with Pd prompted our first studies in Pd(II)-catalyzed asymmetric C-H activation (RSC Research appointment: 020 7451 2545, Grant: RG 36873, Dec. 2002). We identified four central challenges: 1. poor reactivity of simple Pd salts with native substrates; 2. few strategies to control site selectivity for remote C-H bonds; 3. the lack of chiral catalysts to achieve enantioselectivity via asymmetric C-H metalation, and 4. low practicality due to limited coupling partner scope and the use of specialized oxidants. These challenges necessitated new strategies in catalyst and reaction development. For reactivity, we developed approaches to enhance substrate-catalyst affinity together with novel bifunctional ligands which participate in and accelerate the C-H cleavage step. For site-selectivity, we introduced the concept of systematically modulating the distance and geometry between a directing template, catalyst, and substrate to selectively access remote C-H bonds. For enantioselectivity, we devised predictable stereomodels for catalyst-controlled enantioselective C-H activation based on the participation of bifunctional ligands. Finally, for practicality, we have developed varied catalytic manifolds for Pd(II) to accommodate diverse coupling partners while employing practical oxidants such as simple peroxides. These advances have culminated in numerous C-H activation reactions, setting the stage for broad industrial applications. Bifunctional ; Catalysis ; Enantioselective synthesis ; Metalation ; Chemistry ; Reactivity (psychology) ; Palladium ; Combinatorial chemistry ; Substrate (aquarium) ; Selectivity ; Stereochemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Synthesis and Catalytic Reactions
Authors: Remo Eugster | Paola Luciani
Source: Current Opinion in Colloid & Interface Science (article, 2024-11-16)
Field: Materials Science — Biomaterials

Liposomes: Bridging the gap from lab to pharmaceuticals Liposomes are versatile and effective drug delivery systems, as highlighted by various medical applications. Their well-defined bilayer structure is suited for the encapsulation of drugs with diverse chemical properties and for a variety of release strategies. Understanding liposome self-assembly and structure is crucial for enhancing drug development and delivery efficiency. Herein, we review the self-assembly process of liposomes and transfer this knowledge to means of production. The challenges and opportunities of scaling liposomal production are discussed. Key techniques, to characterize the particles, their interface and composition, essential for market approval, are outlined. Views on novel computational methods to deepen the lipid behavior at interfaces and accelerate liposome development are given, including opinions on using artificial intelligence to support liposome production. Bridging (networking) ; Liposome ; Nanotechnology ; Materials science ; Computer science Nanoparticle-Based Drug Delivery ; Lipid Membrane Structure and Behavior ; RNA Interference and Gene Delivery
Authors: Junkai Dong | Taige Wang | Tianle Wang | Tomohiro Soejima | Michael P. Zaletel | Ashvin Vishwanath | Daniel E. Parker
Source: Physical Review Letters (article, 2024-11-12)
Field: Materials Science — Materials Chemistry

Anomalous Hall Crystals in Rhombohedral Multilayer Graphene. I. Interaction-Driven Chern Bands and Fractional Quantum Hall States at Zero Magnetic Field Recent experiments on rhombohedral pentalayer graphene with a substrate-induced moiré potential have identified both Chern insulators and fractional quantum Hall states at zero magnetic field. Surprisingly, these states are observed in strong displacement fields where the effects of the moiré lattice are weak, and seem to be readily accessed without fine-tuning. To address these experimental puzzles, we study a model of interacting electrons in this geometry. Within self-consistent Hartree-Fock (SCHF) calculations, we find an isolated Chern band with small bandwidth and good quantum geometry. Exact diagonalization and density-matrix renormalization group calculations both confirm the band hosts fractional quantum Hall states without a magnetic field. Remarkably, the Chern band is stable at a wide range of angles, at four through six rhombohedral layers, at varying rhombohedral hopping parameters, and-most strikingly-survives in SCHF calculations when the moiré potential vanishes. In this limit, the state spontaneously breaks time-reversal and translation symmetry simultaneously, giving a topological crystalline state that we term the "anomalous Hall crystal." We argue this is a general mechanism to create stable Chern bands in rhombohedral multilayer graphene, opening the door to studying the interplay between electronic topology, fractionalization, and spontaneous translation symmetry breaking. Quantum Hall effect ; Condensed matter physics ; Physics ; Quantum anomalous Hall effect ; Fractional quantum Hall effect ; Translational symmetry ; Graphene ; Quantum mechanics ; Symmetry breaking ; Magnetic field ; Quantum spin Hall effect Graphene research and applications ; Topological Materials and Phenomena ; Quantum and electron transport phenomena
Authors: Yi Wang | Chongao Li | Xiao Han | Jintao Bai | Xuejing Wang | Lirong Zheng | Chunxia Hong | Zhijun Li | Jinbo Bai | Kunyue Leng | Yue Lin | Yunteng Qu
Source: Nature Communications (article, 2024-07-06)
Field: Materials Science — Materials Chemistry

General negative pressure annealing approach for creating ultra-high-loading single atom catalyst libraries Catalyst systems populated by high-density single atoms are crucial for improving catalytic activity and selectivity, which can potentially maximize the industrial prospects of heterogeneous single-atom catalysts (SACs). However, achieving high-loading SACs with metal contents above 10 wt% remains challenging. Here we describe a general negative pressure annealing strategy to fabricate ultrahigh-loading SACs with metal contents up to 27.3-44.8 wt% for 13 different metals on a typical carbon nitride matrix. Furthermore, our approach enables the synthesis of high-entropy single-atom catalysts (HESACs) that exhibit the coexistence of multiple metal single atoms with high metal contents. In-situ aberration-corrected HAADF-STEM (AC-STEM) combined with ex-situ X-ray absorption fine structure (XAFS) demonstrate that the negative pressure annealing treatment accelerates the removal of anionic ligand in metal precursors and boosts the bonding of metal species with N defective sites, enabling the formation of dense N-coordinated metal sites. Increasing metal loading on a platinum (Pt) SAC to 41.8 wt% significantly enhances the activity of propane oxidation towards liquid products, including acetone, methanol, and acetic acid et al. This work presents a straightforward and universal approach for achieving many low-cost and high-density SACs for efficient catalytic transformations. Catalysis ; Metal ; Materials science ; Annealing (glass) ; X-ray absorption fine structure ; Propane ; Methanol ; Chemical engineering ; Chemistry ; Organic chemistry ; Metallurgy ; Spectroscopy Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Xuemei Hu | Weizhu Xu | Qingbin Fan | Tao Yue | Feng Yan | Yanqing Lu | Ting Xu
Source: Advanced Photonics (review, 2024-02-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metasurface-based computational imaging: a review Metasurface-based imaging has attracted considerable attention owing to its compactness, multifunctionality, and subwavelength coding capability. With the integration of computational imaging techniques, researchers have actively explored the extended capabilities of metasurfaces, enabling a wide range of imaging methods. We present an overview of the recent progress in metasurface-based imaging techniques, focusing on the perspective of computational imaging. Specifically, we categorize and review existing metasurface-based imaging into three main groups, including (i) conventional metasurface design employing canonical methods, (ii) computation introduced independently in either the imaging process or postprocessing, and (iii) an end-to-end computation-optimized imaging system based upon metasurfaces. We highlight the advantages and challenges associated with each computational metasurface-based imaging technique and discuss the potential and future prospects of the computational boosted metaimager. Computer science Metamaterials and Metasurfaces Applications ; Random lasers and scattering media ; Near-Field Optical Microscopy
Authors: Kolja Stahl | Robert Warneke | Lorenz Demann | Rica Bremenkamp | Björn Hormes | Oliver Brock | Jörg Stülke | Juri Rappsilber
Source: Nature Communications (article, 2024-09-09)
Field: Chemistry — Spectroscopy

Modelling protein complexes with crosslinking mass spectrometry and deep learning Scarcity of structural and evolutionary information on protein complexes poses a challenge to deep learning-based structure modelling. We integrate experimental distance restraints obtained by crosslinking mass spectrometry (MS) into AlphaFold-Multimer, by extending AlphaLink to protein complexes. Integrating crosslinking MS data substantially improves modelling performance on challenging targets, by helping to identify interfaces, focusing sampling, and improving model selection. This extends to single crosslinks from whole-cell crosslinking MS, opening the possibility of whole-cell structural investigations driven by experimental data. We demonstrate this by revealing the molecular basis of iron homoeostasis in Bacillus subtilis. Mass spectrometry ; Computer science ; Bacillus subtilis ; Selection (genetic algorithm) ; Chemistry ; Computational biology ; Biological system ; Artificial intelligence ; Biology ; Chromatography Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Protein Structure and Dynamics
Authors: Xin Li | Yong Hu | Xingcai Zhang | Xiangyang Shi | Wolfgang J. Parak | Andrij Pich
Source: Nature Communications (review, 2024-09-17)
Field: Materials Science — Biomaterials

Transvascular transport of nanocarriers for tumor delivery Nanocarriers (NCs) play a crucial role in delivering theranostic agents to tumors, making them a pivotal focus of research. However, the persistently low delivery efficiency of engineered NCs has been a significant challenge in the advancement of nanomedicine, stirring considerable debate. Transvascular transport is a critical pathway for NC delivery from vessels to tumors, yet a comprehensive understanding of the interactions between NCs and vascular systems remains elusive. In recent years, considerable efforts have been invested in elucidating the transvascular transport mechanisms of NCs, leading to promising advancements in tumor delivery and theranostics. In this context, we highlight various delivery mechanisms, including the enhanced permeability and retention effect, cooperative immune-driven effect, active transcytosis, and cell/bacteria-mediated delivery. Furthermore, we explore corresponding strategies aimed at enhancing transvascular transport of NCs for efficient tumor delivery. These approaches offer intriguing solutions spanning physicochemical, biological, and pharmacological domains to improve delivery and therapeutic outcomes. Additionally, we propose a forward-looking delivery framework that relies on advanced tumor/vessel models, high-throughput NC libraries, nano-bio interaction datasets, and artificial intelligence, which aims to guide the design of next-generation carriers and implementation strategies for optimized delivery. Nanocarriers ; Nanomedicine ; Transcytosis ; Drug delivery ; Context (archaeology) ; Nanotechnology ; Computer science ; Chemistry ; Cell ; Biology ; Materials science ; Nanoparticle ; Endocytosis Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Extracellular vesicles in disease
Authors: Deng-Guang Yu | Wei He | Cui He | Hui Liu | Haisong Yang
Source: Nanomedicine (review, 2024-12-23)
Field: Materials Science — Biomaterials

Versatility of electrospun Janus wound dressings Electrospun nanofibers produced through single-fluid blending processes have successfully demonstrated their potential as highly effective wound dressings. However, electrospun Janus nanofibers, in which various chambers can be designed to load different active pharmaceutical ingredients into different polymeric matrices, are further exhibiting their versatility for promoting wound healing. This commentary declares that wound dressings always need multiple functional performances to promote wound healing. Janus nanofibers have their unique advantages, with different parts interacting with their environments, thereby providing a versatile platform for developing novel wound dressings. Two recent examples, each with a different preparation strategy for developing novel wound dressings, are discussed, and the promising future of Janus nanofibers in wound dressing applications is highlighted. Janus ; Wound dressing ; Nanofiber ; Wound healing ; Nanotechnology ; Materials science ; Biomedical engineering ; Medicine ; Surgery ; Composite material Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments ; Polymer composites and self-healing
Authors: Shengjie Wei | Wenjie Ma | Minmin Sun | Pan Xiang | Ziqi Tian | Lanqun Mao | Lizeng Gao | Yadong Li
Source: Nature Communications (article, 2024-08-12)
Field: Materials Science — Materials Chemistry

Atom-pair engineering of single-atom nanozyme for boosting peroxidase-like activity Constructing atom-pair engineering and improving the activity of metal single-atom nanozyme (SAzyme) is significant but challenging. Herein, we design the atom-pair engineering of Zn-SA/CNCl SAzyme by simultaneously constructing Zn-N<sub>4</sub> sites as catalytic sites and Zn-N<sub>4</sub>Cl<sub>1</sub> sites as catalytic regulator. The Zn-N<sub>4</sub>Cl<sub>1</sub> catalytic regulators effectively boost the peroxidase-like activities of Zn-N<sub>4</sub> catalytic sites, resulting in a 346-fold, 1496-fold, and 133-fold increase in the maximal reaction velocity, the catalytic constant and the catalytic efficiency, compared to Zn-SA/CN SAzyme without the Zn-N<sub>4</sub>Cl<sub>1</sub> catalytic regulator. The Zn-SA/CNCl SAzyme with excellent peroxidase-like activity effectively inhibits tumor cell growth in vitro and in vivo. The density functional theory (DFT) calculations reveal that the Zn-N<sub>4</sub>Cl<sub>1</sub> catalytic regulators facilitate the adsorption of <sup>*</sup>H<sub>2</sub>O<sub>2</sub> and re-exposure of Zn-N<sub>4</sub> catalytic sites, and thus improve the reaction rate. This work provides a rational and effective strategy for improving the peroxidase-like activity of metal SAzyme by atom-pair engineering. Boosting (machine learning) ; Atom (system on chip) ; Peroxidase ; Chemistry ; Protein engineering ; Nanotechnology ; Materials science ; Computer science ; Biochemistry ; Enzyme Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Carbon and Quantum Dots Applications
Authors: Ziyang Cao | Jing Liu | Xianzhu Yang
Source: Exploration (review, 2024-03-15)
Field: Materials Science — Biomaterials

Deformable nanocarriers for enhanced drug delivery and cancer therapy Recently, the field of nanomedicine has witnessed substantial advancements in the development of nanocarriers for targeted drug delivery, emerges as promising platforms to enhance therapeutic efficacy and minimize adverse effects associated with conventional chemotherapy. Notably, deformable nanocarriers have garnered considerable attention due to their unique capabilities of size changeable, tumor-specific aggregation, stimuli-triggered disintegration, and morphological transformations. These deformable nanocarriers present significant opportunities for revolutionizing drug delivery strategies, by responding to specific stimuli or environmental cues, enabling achieved various functions at the tumor site, including size-shrinkage nanocarriers enhance drug penetration, aggregative nanocarriers enhance retention effect, disintegrating nanocarriers enable controlled drug release, and shape-changing nanocarriers improve cellular uptake, allowing for personalized treatment approaches and combination therapies. This review provides an overview of recent developments and applications of deformable nanocarriers for enhancing tumor therapy, underscores the diverse design strategies employed to create deformable nanocarriers and elucidates their remarkable potential in targeted tumor therapy. Nanocarriers ; Drug delivery ; Nanomedicine ; Targeted drug delivery ; Drug ; Nanotechnology ; Cancer therapy ; Medicine ; Pharmacology ; Materials science ; Cancer ; Nanoparticle Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Dendrimers and Hyperbranched Polymers
Authors: Yang Zhang | Hua Tan | Jiaping Zhu | Linhai Duan | Yuchi Ding | Fenglan Liang | Yuanchun Li | Xinyan Peng | Renjie Jiang | Jiaxin Yu | Jiaping Fan | Yuhang Chen | R.R. Chen | De‐Yun Ma
Source: Molecules (article, 2024-12-13)
Field: Chemistry — Inorganic Chemistry

A Fluorine-Functionalized Tb(III)–Organic Framework for Ba2+ Detection The development of lanthanide-organic frameworks (Ln-MOFs) using for luminescence sensing and selective gas adsorption applications is of great significance from an energy and environmental perspective. This study reports the solvothermal synthesis of a fluorine-functionalized 3D microporous Tb-MOF with a face-centered cubic (<b>fcu</b>) topology constructed from hexanuclear clusters (Tb<sub>6</sub>O<sub>30</sub>) bridged by fdpdc ligands, formulated as {[Tb<sub>6</sub>(fdpdc)<sub>6</sub>(<i>μ</i><sub>3</sub>-OH)<sub>8</sub>(H<sub>2</sub>O)<sub>6</sub>]·4DMF}<sub>n</sub> (<b>1</b>), (fdpdc = 3-fluorobiphenyl-4,4'-dicarboxylate). Complex <b>1</b> displays a 3D framework with the channel of 7.2 × 7.2 Å<sup>2</sup> (measured between opposite atoms) perpendicular to the <i>a</i>-axis. With respect to Ba<sup>2+</sup> cation, the framework of activated <b>1</b> (<b>1a</b>) exhibits high selectivity and reversibility in luminescence sensing function, with an LOD of 4.34665 mM. According to the results of simulations, compared to other small gas molecules (CO<sub>2</sub>, N<sub>2</sub>, H<sub>2</sub>, CO, and CH<sub>4</sub>), activated <b>1</b> (<b>1a</b>) shows a high adsorption selectivity for C<sub>2</sub>H<sub>2</sub> at 298 K. Microporous material ; Selectivity ; Lanthanide ; Luminescence ; Adsorption ; Molecule ; Metal-organic framework ; Fluorine ; Materials science ; Inorganic chemistry ; Chemistry ; Topology (electrical circuits) ; Nanotechnology ; Physical chemistry ; Ion ; Organic chemistry ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Lanthanide and Transition Metal Complexes
Authors: Dominic Blätte | Frank Ortmann | Thomas Bein
Source: Journal of the American Chemical Society (review, 2024-11-18)
Field: Materials Science — Materials Chemistry

Photons, Excitons, and Electrons in Covalent Organic Frameworks Covalent organic frameworks (COFs) are created by the condensation of molecular building blocks and nodes to form two-dimensional (2D) or three-dimensional (3D) crystalline frameworks. The diversity of molecular building blocks with different properties and functionalities and the large number of possible framework topologies open a vast space of possible well-defined porous architectures. Besides more classical applications of porous materials such as molecular absorption, separation, and catalytic conversions, interest in the optoelectronic properties of COFs has recently increased considerably. The electronic properties of both the molecular building blocks and their linkage chemistry can be controlled to tune photon absorption and emission, to create excitons and charge carriers, and to use these charge carriers in different applications such as photocatalysis, luminescence, chemical sensing, and photovoltaics. In this Perspective, we will discuss the relationship between the structural features of COFs and their optoelectronic properties, starting with the building blocks and their chemical connectivity, layer stacking in 2D COFs, control over defects and morphology including thin film synthesis, exploring the theoretical modeling of structural, electronic, and dynamic features of COFs, and discussing recent intriguing applications with a focus on photocatalysis and photoelectrochemistry. We conclude with some remarks about present challenges and future prospects of this powerful architectural paradigm. Chemistry ; Exciton ; Photon ; Electron ; Covalent bond ; Chemical physics ; Atomic physics ; Photochemistry ; Nanotechnology ; Nuclear physics ; Condensed matter physics ; Quantum mechanics ; Physics ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Liang Yang | Hong Wang | Deying Leng | Shipeng Fang | Yanning Yang | Yanhai Du
Source: Chemical Engineering Journal (article, 2024-10-14)
Field: Materials Science — Materials Chemistry

Machine learning applications in nanomaterials: Recent advances and future perspectives Nanotechnology ; Nanomaterials ; Computer science ; Engineering ethics ; Engineering ; Materials science Machine Learning in Materials Science ; Advanced Memory and Neural Computing ; Graphene and Nanomaterials Applications