jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alica C. Keuper | Kevin Fengler | Florian Ostler | Tobias Danelzik | Dariusz G. Piekarski | Olga Garcı́a Mancheño
Source: Angewandte Chemie International Edition (article, 2023-05-25)
Field: Chemistry — Physical and Theoretical Chemistry

Fine‐Tuning Substrate–Catalyst Halogen–Halogen Interactions for Boosting Enantioselectivity in Halogen‐Bonding Catalysis A new approach towards highly enantioselective halogen-bonding catalysis has been developed. To circumvent the intrinsic issues of the nature of the halogen-bond (XB) and the resultant unresolved limitations in asymmetric catalysis, fine-tuned halogen-halogen interactions between the substrate and XB-donor were designed to preorganize the substrate in the catalyst's cavity and boost enantiocontrol. The present strategy exploits both the electron cloud (Lewis base site) and the sigma (σ)-hole site of the halogen substituent of the substrates to form a tight catalyst-substrate-counteranion chiral complex, thus enabling a controlled induction of high levels of chirality transfer. Remarkable enantioselectivities of up to 95 : 5 e.r. (90 % ee) have been achieved in a model dearomatization reaction of halogen-substituted (iso)quinolines with tetrakis-iodotriazole multidentate anion-binding catalysts. Halogen bond ; Halogen ; Catalysis ; Enantioselective synthesis ; Chemistry ; Lewis acids and bases ; Substituent ; Combinatorial chemistry ; Substrate (aquarium) ; Chirality (physics) ; Photochemistry ; Stereochemistry ; Organic chemistry Crystallography and molecular interactions ; Asymmetric Synthesis and Catalysis ; Synthesis and Catalytic Reactions
Authors: Chunyuan Kang | Songyuan Tao | Fan Yang | Chengyu Zheng | Zexing Qu | Bai Yang
Source: Angewandte Chemie International Edition (article, 2023-11-21)
Field: Materials Science — Materials Chemistry

Enabling Carbonized Polymer Dots with Color‐tunable Time‐dependent Room Temperature Phosphorescence through Confining Carboxyl Dimer Association Developing a facile strategy to realize fine-tuning of phosphorescence color in time-dependent room temperature phosphorescence (RTP) materials is essential but both theoretically and practically rarely exploited. Through simultaneously confining carboxyl dimer association and isolated carboxyl into the particle via a simple hydrothermal treatment of polyacrylic acid, a dual-peak emission of red phosphorescence (645 nm) and green phosphorescence (550 nm) was observed from carbonized polymer dots (CPDs). The ratio of the two luminescent species can be well regulated by hydrochloric acid inhibiting the dissociation of carboxyl to promote hydrogen bond. Due to comparable but different lifetimes, color-tunable time-dependent RTP with color changing from yellow to green or orange to green were obtained. Based on the crosslinking enhanced emission effect, the phosphorescence visible time was even extended to 7 s through introducing polyethylenimide. This study not only proposes a novel and facile method for developing CPDs with color-tunable time-dependent RTP, but also provides a bran-new non-conjugated red phosphorescence unit and its definite structure. Phosphorescence ; Photochemistry ; Materials science ; Hydrothermal carbonization ; Luminescence ; Chemistry ; Carbonization ; Fluorescence ; Optoelectronics ; Adsorption ; Organic chemistry ; Optics Luminescence and Fluorescent Materials ; Carbon and Quantum Dots Applications ; Luminescence Properties of Advanced Materials
Authors: Chen Tian | D. Meng
Source: Journal of Computational Intelligence in Materials Science (review, 2023-01-09)
Field: Chemistry — Organic Chemistry

A Critical Review of Nanoparticles and Nano Catalyst Catalysis holds a significant position in the field of chemistry, wherein it manifests in three distinct directions that exhibit minimal overlap: heterogeneous, enzymatic, and homogeneous. Heterogeneous and homogeneous catalysis are recognized as distinct fields championed by two scientific societies, namely solid state and molecular chemistry. Despite their differences, both domains share a common goal of seeking to enhance catalytic performance. Nanocatalysis has gained prominence as a burgeoning scientific discipline in recent times, owing to its exceptional levels of activity, selectivity, and productivity. The distinctive characteristics of nanocatalysts arise from their nanoscale dimensions, morphology, and significantly elevated surface area to volume ratio. These structural and electronic modifications distinguish them from their bulk counterparts, resulting in unique properties. At the nanoscale level, the principles of quantum chemistry and classical physics are not applicable. In materials characterised by robust chemical bonding, the degree of electron delocalization can be substantial and may exhibit size-dependent variability. The primary objective of this review is to expound upon the critical understanding of nanocatalysis, detailing how the different catalytic feature and other particle features of nanomaterials are contingent on their structure and size at an atomic level. Nanomaterial-based catalyst ; Nanotechnology ; Catalysis ; Nanomaterials ; Homogeneous ; Nanoscopic scale ; Nanoparticle ; Heterogeneous catalysis ; Chemistry ; Chemical physics ; Materials science ; Physics ; Statistical physics ; Organic chemistry Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Aryanna Copling | Maxwell Akantibila | Raaha Kumaresan | Gilbert Fleischer | Dennise Cortes | Rahul Tripathi | Valerie J. Carabetta | Sebastián L. Vega
Source: International Journal of Molecular Sciences (review, 2023-04-20)
Field: Chemistry — Organic Chemistry

Recent Advances in Antimicrobial Peptide Hydrogels Advances in the number and type of available biomaterials have improved medical devices such as catheters, stents, pacemakers, prosthetic joints, and orthopedic devices. The introduction of a foreign material into the body comes with a risk of microbial colonization and subsequent infection. Infections of surgically implanted devices often lead to device failure, which leads to increased patient morbidity and mortality. The overuse and improper use of antimicrobials has led to an alarming rise and spread of drug-resistant infections. To overcome the problem of drug-resistant infections, novel antimicrobial biomaterials are increasingly being researched and developed. Hydrogels are a class of 3D biomaterials consisting of a hydrated polymer network with tunable functionality. As hydrogels are customizable, many different antimicrobial agents, such as inorganic molecules, metals, and antibiotics have been incorporated or tethered to them. Due to the increased prevalence of antibiotic resistance, antimicrobial peptides (AMPs) are being increasingly explored as alternative agents. AMP-tethered hydrogels are being increasingly examined for antimicrobial properties and practical applications, such as wound-healing. Here, we provide a recent update, from the last 5 years of innovations and discoveries made in the development of photopolymerizable, self-assembling, and AMP-releasing hydrogels. Self-healing hydrogels ; Antimicrobial ; Antimicrobial peptides ; Antibiotics ; Antimicrobial drug ; Antibiotic resistance ; Drug ; Nanotechnology ; Medicine ; Materials science ; Microbiology ; Pharmacology ; Biology Polydiacetylene-based materials and applications ; Antimicrobial Peptides and Activities ; Supramolecular Self-Assembly in Materials
Authors: Mohammad Istiaque Hossain | Said Mansour
Source: Cogent Engineering (article, 2023-03-01)
Field: Materials Science — Materials Chemistry

A critical overview of thin films coating technologies for energy applications We report on several state of the art thin films coating technologies including physical vapor deposition (PVD) and solution process deposition techniques. Such techniques have their own significance to develop the energy efficiency devices. Choosing the right technique has become very critical in recent days as the scaling varies significantly with the technology. Thus, it becomes obvious to pick-up the right deposition procedure according to the needs where substrate size, film thickness, and required surface roughness are critically involved. Among all techniques, PVD offers various advantages, which include full control over growth, pristine film quality, large-scale fabrication, stacking of thin films, co-deposition flexibility, and controlling of the deposition temperature. In addition, such techniques can be adapted in small-scale research based labs with capping in terms of budget. Such vapor deposition processes also result in pin-hole free, homogeneous and continuous thin films which are highly desirable parameters for many energy related applications. Solution process techniques such as dip, spin, blade, and roll coating techniques are also discussed to provide an overall view. This report aims to give in-depth cross sectional review of all deposition techniques considering both positive and negative sides. PVD growth processes are very efficient where pattering of films are very significantly required. Hence, in this work, we have captured many deposition techniques where the properties of the films are very crucial to end up with different morphologies. The goal is to compare various techniques as a key parameter to control the fine formation of thin films. We are convinced that our report will show substantial importance to a wider group of materials scientists, chemists, physicists, and to the wider photovoltaic community to pick the best-suited vehicle for thin film growth purposes. Thin film ; Deposition (geology) ; Materials science ; Physical vapor deposition ; Fabrication ; Nanotechnology ; Coating ; Substrate (aquarium) ; Flexibility (engineering) ; Computer science ; Engineering physics ; Engineering ; Geology ZnO doping and properties ; Chalcogenide Semiconductor Thin Films ; Copper-based nanomaterials and applications
Authors: Mark A. Isaacs | Charalampos Drivas | Roxy Lee | Robert G. Palgrave | Christopher M. A. Parlett | David Morgan
Source: Applied Surface Science Advances (article, 2023-10-10)
Field: Materials Science — Materials Chemistry

XPS surface analysis of ceria-based materials: Experimental methods and considerations X-ray photoelectron spectroscopy (XPS) analysis of cerium is ubiquitous amongst the catalytic and materials literature however errors in experimental procedure and data analysis are often easily proliferated. In this work we focus on the best practice for experimental construction when approaching the task of understanding chemical environments in cerium-based materials by XPS. X-ray photoelectron spectroscopy ; Cerium ; Materials science ; Analytical Chemistry (journal) ; Chemistry ; Chemical engineering ; Environmental chemistry ; Metallurgy ; Engineering Catalytic Processes in Materials Science ; Copper-based nanomaterials and applications ; Radioactive element chemistry and processing
Authors: Natalie G. Kozan | Mrunmayi Joshi | Sydnee T. Sicherer | Jonathan M. Grasman
Source: Frontiers in Bioengineering and Biotechnology (review, 2023-10-03)
Field: Materials Science — Biomaterials

Porous biomaterial scaffolds for skeletal muscle tissue engineering Volumetric muscle loss is a traumatic injury which overwhelms the innate repair mechanisms of skeletal muscle and results in significant loss of muscle functionality. Tissue engineering seeks to regenerate these injuries through implantation of biomaterial scaffolds to encourage endogenous tissue formation and to restore mechanical function. Many types of scaffolds are currently being researched for this purpose. Scaffolds are typically made from either natural, synthetic, or conductive polymers, or any combination therein. A major criterion for the use of scaffolds for skeletal muscle is their porosity, which is essential for myoblast infiltration and myofiber ingrowth. In this review, we summarize the various methods of fabricating porous biomaterial scaffolds for skeletal muscle regeneration, as well as the various types of materials used to make these scaffolds. We provide guidelines for the fabrication of scaffolds based on functional requirements of skeletal muscle tissue, and discuss the general state of the field for skeletal muscle tissue engineering. Biomaterial ; Skeletal muscle ; Regeneration (biology) ; Myocyte ; Tissue engineering ; Biomedical engineering ; Muscle tissue ; Materials science ; Scaffold ; Anatomy ; Cell biology ; Medicine ; Biology Electrospun Nanofibers in Biomedical Applications ; Graphene and Nanomaterials Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Xiujiao Deng | Jinghao Wang | Shanshan Yu | Suiyi Tan | Tingting Yu | Qiaxin Xu | Neng‐Hua Chen | Siqi Zhang | Ming‐Rong Zhang | Kuan Hu | Zeyu Xiao
Source: Exploration (article, 2023-12-07)
Field: Materials Science — Biomaterials

Advances in the treatment of atherosclerosis with ligand‐modified nanocarriers Atherosclerosis, a chronic disease associated with metabolism, poses a significant risk to human well-being. Currently, existing treatments for atherosclerosis lack sufficient efficiency, while the utilization of surface-modified nanoparticles holds the potential to deliver highly effective therapeutic outcomes. These nanoparticles can target and bind to specific receptors that are abnormally over-expressed in atherosclerotic conditions. This paper reviews recent research (2018-present) advances in various ligand-modified nanoparticle systems targeting atherosclerosis by specifically targeting signature molecules in the hope of precise treatment at the molecular level and concludes with a discussion of the challenges and prospects in this field. The intention of this review is to inspire novel concepts for the design and advancement of targeted nanomedicines tailored specifically for the treatment of atherosclerosis. Nanocarriers ; Nanotechnology ; Disease ; Computational biology ; Medicine ; Nanoparticle ; Biology ; Materials science ; Internal medicine Nanoparticle-Based Drug Delivery ; Protease and Inhibitor Mechanisms ; Advanced Nanomaterials in Catalysis
Authors: Fan Yang | Ping Hu | Fairy Fan Yang | Bo Chen | Yin Fei | Ruiyan Sun | Ke Hao | Zhu Fei | Kuaishe Wang | Zongyou Yin
Source: Advanced Science (review, 2023-05-13)
Field: Materials Science — Materials Chemistry

Emerging Enhancement and Regulation Strategies for Ferromagnetic 2D Transition Metal Dichalcogenides Two-dimensional transition metal dichalcogenides (2D TMDs) present promising applications in various fields such as electronics, optoelectronics, memory devices, batteries, superconductors, and hydrogen evolution reactions due to their regulable energy band structures and unique properties. For emerging spintronics applications, materials with excellent room-temperature ferromagnetism are required. Although most transition metal compounds do not possess room-temperature ferromagnetism on their own, they are widely modified by researchers using the emerging strategies to engineer or modulate their intrinsic properties. This paper reviews recent enhancement approaches to induce magnetism in 2D TMDs, mainly using doping, vacancy defects, composite of heterostructures, phase modulation, and adsorption, and also by electron irradiation induction, O plasma treatment, etc. On this basis, the produced effects of these methods for the introduction of magnetism into 2D TMDs are compressively summarized and constructively discussed. For perspective, research on magnetic doping techniques for 2D TMDs materials should be directed toward more reliable and efficient directions, such as exploring advanced design strategies to combine dilute magnetic semiconductors, antiferromagnetic semiconductors, and superconductors to develop new types of heterojunctions; and advancing experimentation strategies to fabricate the designed materials and enable their functionalities with simultaneously pursuing the upscalable growth methods for high-quality monolayers to multilayers. Transition metal ; Ferromagnetism ; Materials science ; Nanotechnology ; Condensed matter physics ; Chemistry ; Physics ; Catalysis 2D Materials and Applications ; ZnO doping and properties ; Heusler alloys: electronic and magnetic properties
Authors: Fatemeh Kalantari | Sobhan Rezayati | Ali Ramazani | MohammadReza Poor Heravi
Source: Applied Organometallic Chemistry (article, 2023-02-27)
Field: Materials Science — Polymers and Plastics

Syntheses and structures of magnetic nanodendrimers and their catalytic application in organic synthesis Magnetic nanoparticles have been proved as a tremendously powerful synthetic tool to achieve a milder process for the organic transformations and also suggested many potentialities in biomedical applications. They have an important role in the human health, environment protection, and energy resource management. Excellent reusability, easy separation of nanosized catalysts, and stability are the significant advantages of these catalysts. Hence, detailed studies on their synthesis mechanism for both chemical transformations and biomedical applications are crucial. In this review, we described a brief introduction of the dendrimers and various methods that are used for their synthesis, followed by the discussion of the syntheses and structures of magnetic nanodendrimers and their catalytic application in organic synthesis. We accordingly embarked on the studies on their synthesis mechanism for chemical transformations especially their surface modification since 2001. Chemistry ; Reusability ; Catalysis ; Organic synthesis ; Nanotechnology ; Dendrimer ; Magnetic nanoparticles ; Mechanism (biology) ; Combinatorial chemistry ; Chemical synthesis ; Nanoparticle ; Biochemical engineering ; Organic chemistry ; Computer science ; Materials science Dendrimers and Hyperbranched Polymers ; Nanomaterials for catalytic reactions ; Chemical Synthesis and Analysis
Authors: Shuya Dong | Yingying Wang | Jinya Li | Yuanyuan Li | Li Wang | Jinglai Zhang
Source: Metals and Materials International (article, 2023-09-13)
Field: Materials Science — Biomaterials

Machine Learning Aided Prediction and Design for the Mechanical Properties of Magnesium Alloys Materials science ; Ultimate tensile strength ; Extrusion ; Alloy ; Solid mechanics ; Tensile testing ; Elongation ; Magnesium alloy ; Magnesium ; Metallurgy ; Composite material Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Metal and Thin Film Mechanics
Authors: Myoung Gyu Kim | Miyeon Jue | Kwan Hee Lee | Eun Yeong Lee | Yeonjeong Roh | Minju Lee | Hyo Joo Lee | Sanghwa Lee | Huifang Liu | Bonhan Koo | Yoon Ok Jang | Eui Yeon Kim | Zhen Qiao | Sung‐Han Kim | Jun Ki Kim | Yong Shin
Source: ACS Nano (article, 2023-09-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Deep Learning Assisted Surface-Enhanced Raman Spectroscopy (SERS) for Rapid and Direct Nucleic Acid Amplification and Detection: Toward Enhanced Molecular Diagnostics Surface-enhanced Raman scattering (SERS) has evolved into a robust analytical technique capable of detecting a variety of biomolecules despite challenges in securing a reliable Raman signal. Conventional SERS-based nucleic acid detection relies on hybridization assays, but reproducibility and signal strength issues have hindered research on directly amplifying nucleic acids on SERS surfaces. This study introduces a deep learning assisted ZnO-Au-SERS-based direct amplification (ZADA) system for rapid, sensitive molecular diagnostics. The system employs a SERS substrate fabricated by depositing gold on uniformly grown ZnO nanorods. These nanorods create hot spots for the amplification of the target nucleic acids directly on the SERS surface, eliminating the need for postamplification hybridization and Raman reporters. The limit of detection of the ZADA system was superior to those of the conventional amplification methods. Clinical validation of the ZADA system with coronavirus disease 2019 (COVID-19) samples from human patients yielded a sensitivity and specificity of 92.31% and 81.25%, respectively. The integration of a deep learning program further enhanced sensitivity and specificity to 100% and reduced SERS analysis time, showcasing the potential of the ZADA system for rapid, label-free disease diagnosis via direct nucleic acid amplification and detection within 20 min. Nucleic acid ; Biomolecule ; Raman scattering ; Nanorod ; Raman spectroscopy ; Materials science ; Surface-enhanced Raman spectroscopy ; Nanotechnology ; Detection limit ; Nucleic acid detection ; Colloidal gold ; Peptide nucleic acid ; Chemistry ; Nanoparticle ; Chromatography ; Optics ; Biochemistry Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques
Authors: Guangqi Wu | Haisen Zhou | Jun Zhang | Zi‐You Tian | Xingyi Liu | Shuo Wang | Connor W. Coley | Hua Lu
Source: Nature Synthesis (article, 2023-05-01)
Field: Materials Science — Biomaterials

A high-throughput platform for efficient exploration of functional polypeptide chemical space Chemical space ; Polymerization ; Computer science ; Chemistry ; Automation ; Combinatorial chemistry ; Throughput ; Nanotechnology ; Click chemistry ; Workflow ; Polymer ; Materials science ; Drug discovery ; Organic chemistry ; Engineering ; Biochemistry biodegradable polymer synthesis and properties ; Click Chemistry and Applications ; Advanced Polymer Synthesis and Characterization
Authors: Xin Yang | Arghya Bhowmik | Tejs Vegge | Heine Anton Hansen
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au–water interfaces The application of <i>ab initio</i> molecular dynamics (AIMD) for the explicit modeling of reactions at solid-liquid interfaces in electrochemical energy conversion systems like batteries and fuel cells can provide new understandings towards reaction mechanisms. However, its prohibitive computational cost severely restricts the time- and length-scales of AIMD. Equivariant graph neural network (GNN) based accurate surrogate potentials can accelerate the speed of performing molecular dynamics after learning on representative structures in a data efficient manner. In this study, we combined uncertainty-aware GNN potentials and enhanced sampling to investigate the reactive process of the oxygen reduction reaction (ORR) at an Au(100)-water interface. By using a well-established active learning framework based on CUR matrix decomposition, we can evenly sample equilibrium structures from MD simulations and non-equilibrium reaction intermediates that are rarely visited during the reaction. The trained GNNs have shown exceptional performance in terms of force prediction accuracy, the ability to reproduce structural properties, and low uncertainties when performing MD and metadynamics simulations. Furthermore, the collective variables employed in this work enabled the automatic search of reaction pathways and provide a detailed understanding towards the ORR reaction mechanism on Au(100). Our simulations identified the associative reaction mechanism without the presence of *O and a low reaction barrier of 0.3 eV, which is in agreement with experimental findings. The methodology employed in this study can pave the way for modeling complex chemical reactions at electrochemical interfaces with an explicit solvent under ambient conditions. Metadynamics ; Kinetics ; Oxygen ; Reduction (mathematics) ; Chemistry ; Reduction potential ; Artificial neural network ; Chemical physics ; Computer science ; Computational chemistry ; Physical chemistry ; Molecular dynamics ; Artificial intelligence ; Physics ; Mathematics ; Organic chemistry Machine Learning in Materials Science ; Electrochemical Analysis and Applications ; Advanced Memory and Neural Computing