jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Luisa Ronga | Mario Varcamonti | Diego Tesauro
Source: Molecules (review, 2023-05-30)
Field: Chemistry — Organic Chemistry

Structure–Activity Relationships in NHC–Silver Complexes as Antimicrobial Agents Silver has a long history of antimicrobial activity and received an increasing interest in last decades owing to the rise in antimicrobial resistance. The major drawback is the limited duration of its antimicrobial activity. The broad-spectrum silver containing antimicrobial agents are well represented by N-heterocyclic carbenes (NHCs) silver complexes. Due to their stability, this class of complexes can release the active Ag<sup>+</sup> cations in prolonged time. Moreover, the properties of NHC can be tuned introducing alkyl moieties on N-heterocycle to provide a range of versatile structures with different stability and lipophilicity. This review presents designed Ag complexes and their biological activity against Gram-positive, Gram-negative bacteria and fungal strains. In particular, the structure-activity relationships underlining the major requirements to increase the capability to induce microorganism death are highlighted here. Moreover, some examples of encapsulation of silver-NHC complexes in polymer-based supramolecular aggregates are reported. The targeted delivery of silver complexes to the infected sites will be the most promising goal for the future. Antimicrobial ; Lipophilicity ; Supramolecular chemistry ; Chemistry ; Combinatorial chemistry ; Broad spectrum ; Alkyl ; Nanotechnology ; Stereochemistry ; Organic chemistry ; Materials science ; Molecule N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Cross-Coupling Reactions ; Organoboron and organosilicon chemistry
Authors: Jesus Rodrigalvarez | Franz‐Lucas Haut | Rubén Martı́n
Source: JACS Au (article, 2023-11-28)
Field: Chemistry — Organic Chemistry

Regiodivergent <i>sp</i><sup><i>3</i></sup> C–H Functionalization via Ni-Catalyzed Chain-Walking Reactions The catalytic translocation of a metal catalyst along a saturated hydrocarbon side chain constitutes a powerful strategy for enabling bond-forming reactions at remote, yet previously unfunctionalized, <i>sp</i><sup><i>3</i></sup> C-H sites. In recent years, Ni-catalyzed chain-walking reactions have offered counterintuitive strategies for forging <i>sp</i><sup><i>3</i></sup> architectures that would be difficult to accomplish otherwise. Although these strategies have evolved into mature tools for advanced organic synthesis, it was only recently that chemists showed the ability to control the motion at which the catalyst "walks" throughout the alkyl chain. Specialized ligand backbones, additives and a judicious choice of noninnocent functional groups on the side chain have allowed the design of "<i>a la carte"</i> protocols that enable regiodivergent bond-forming scenarios at different <i>sp</i><sup><i>3</i></sup> C-H sites with distinct topological surface areas. Given the inherent interest in increasing the fraction of <i>sp</i><sup><i>3</i></sup> hybridized carbons in medicinal chemistry, Ni-catalyzed regiodivergent chain-walking reactions might expedite the access to target leads in drug discovery campaigns. Catalysis ; Chain (unit) ; Alkyl ; Chemistry ; Hydrocarbon ; Side chain ; Counterintuitive ; Surface modification ; Combinatorial chemistry ; Carbon chain ; Organic synthesis ; Stereochemistry ; Organic chemistry ; Physics ; Physical chemistry Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Cyclopropane Reaction Mechanisms
Authors: Jose B. Roque | Alex M. Shimozono | Tyler P. Pabst | Gabriele Hierlmeier | Paul O. Peterson | Paul J. Chirik
Source: Science (article, 2023-12-07)
Field: Chemistry — Organic Chemistry

Kinetic and thermodynamic control of C(sp <sup>2</sup> )–H activation enables site-selective borylation Catalysts that distinguish between electronically distinct carbon-hydrogen (C-H) bonds without relying on steric effects or directing groups are challenging to design. In this work, cobalt precatalysts supported by <i>N</i>-alkyl-imidazole-substituted pyridine dicarbene (ACNC) pincer ligands are described that enable undirected, remote borylation of fluoroaromatics and expansion of scope to include electron-rich arenes, pyridines, and tri- and difluoromethoxylated arenes, thereby addressing one of the major limitations of first-row transition metal C-H functionalization catalysts. Mechanistic studies established a kinetic preference for C-H bond activation at the <i>meta</i>-position despite cobalt-aryl complexes resulting from <i>ortho</i> C-H activation being thermodynamically preferred. Switchable site selectivity in C-H borylation as a function of the boron reagent was thereby preliminarily demonstrated using a single precatalyst. Borylation ; Chemistry ; Steric effects ; Aryl ; Cobalt ; Catalysis ; Pincer movement ; Reagent ; Pyridine ; Alkyl ; Combinatorial chemistry ; Selectivity ; Medicinal chemistry ; Stereochemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Organoboron and organosilicon chemistry ; Catalytic Cross-Coupling Reactions
Authors: R. A. Bakar | Kyle S. Hepburn | Joseph L. Keddie | Peter J. Roth
Source: Angewandte Chemie International Edition (article, 2023-06-28)
Field: Chemistry — Organic Chemistry

Degradable, Ultraviolet‐Crosslinked Pressure‐Sensitive Adhesives Made from Thioester‐Functional Acrylate Copolymers Pressure-sensitive adhesives (PSAs) are made from soft, irreversibly lightly crosslinked polymers. Even after removal from surfaces, they retain insoluble networks which pose problems during the recycling of glass and cardboard. Herein, degradable PSAs are presented that provide the required performance in use but have networks that can be degraded after use. A series of copolymers was prepared through radical copolymerization of n-butyl acrylate, 4-acryloyloxy benzophenone (ABP) photo-crosslinker, and dibenzo[c,e]oxepin-5(7H)-thione (DOT) to provide degradable backbone thioesters. The optimum tack and peel strengths were found for molar contents of 0.05 mol% ABP and 0.25 mol% DOT. Degradation of the backbone thioesters through aminolysis or thiolysis led to the full dissolution of the networks, loss of adhesive properties of films (decreases in the measured tack and peel strengths), and the quick detachment of model labels from a substrate. Inclusion of DOT into PSAs offers a viable route toward degradable and recyclable packaging labels. Copolymer ; Adhesive ; Acrylate ; Polymer chemistry ; Materials science ; Aminolysis ; Polymer ; Benzophenone ; Pressure sensitive ; Chemical engineering ; Chemistry ; Composite material ; Organic chemistry Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties ; Silicone and Siloxane Chemistry
Authors: Hongyan Zhao | X. C. Lv | Yang‐Gang Wang
Source: Advanced Science (review, 2023-09-25)
Field: Chemistry — Electrochemistry

Realistic Modeling of the Electrocatalytic Process at Complex Solid‐Liquid Interface The rational design of electrocatalysis has emerged as one of the most thriving means for mitigating energy and environmental crises. The key to this effort is the understanding of the complex electrochemical interface, wherein the electrode potential as well as various internal factors such as H-bond network, adsorbate coverage, and dynamic behavior of the interface collectively contribute to the electrocatalytic activity and selectivity. In this context, the authors have reviewed recent theoretical advances, and especially, the contributions to modeling the realistic electrocatalytic processes at complex electrochemical interfaces, and illustrated the challenges and fundamental problems in this field. Specifically, the significance of the inclusion of explicit solvation and electrode potential as well as the strategies toward the design of highly efficient electrocatalysts are discussed. The structure-activity relationships and their dynamic responses to the environment and catalytic functionality under working conditions are illustrated to be crucial factors for understanding the complexed interface and the electrocatalytic activities. It is hoped that this review can help spark new research passion and ultimately bring a step closer to a realistic and systematic modeling method for electrocatalysis. Electrocatalyst ; Context (archaeology) ; Interface (matter) ; Computer science ; SPARK (programming language) ; Thriving ; Nanotechnology ; Process (computing) ; Electrochemistry ; Biochemical engineering ; Electrode ; Materials science ; Chemistry ; Engineering ; Physical chemistry Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; CO2 Reduction Techniques and Catalysts
Authors: Alexei Vinogradov | Е. Д. Мерсон | Pavel Myagkikh | Mikhail Linderov | Alexander Brilevsky | Dmitry Merson
Source: Materials (review, 2023-02-03)
Field: Materials Science — Biomaterials

Attaining High Functional Performance in Biodegradable Mg-Alloys: An Overview of Challenges and Prospects for the Mg-Zn-Ca System This article presents a concise overview of modern achievements and existing knowledge gaps in the area of biodegradable magnesium alloys. Hundreds of Mg-based alloys have been proposed as candidates for temporary implants, and this number tends to increase day by day. Therefore, while reviewing common aspects of research in this field, we confine ourselves primarily to the popular Mg-Zn-Ca system, taken as a representative example. Over the last decades, research activities in this area have grown enormously and have produced many exciting results. Aiming at highlighting the areas where research efforts are still scarce, we review the state-of-the-art processing techniques and summarize the functional properties attained via a wide variety of processing routes devised towards achieving a desired properties profile, including the mechanical response in terms of strength, ductility, and fatigue resistance paired with biocompatibility and bio-corrosion resistance or controlled degradability. We pay keen attention to a summary of corrosion properties and mechano-chemical interactions between an aggressive environment and loaded Mg-based structures, resulting in stress corrosion cracking and premature corrosion fatigue failures. The polemic issues and challenges practitioners face in their laboratory research are identified and discussed. Corrosion ; Ductility (Earth science) ; Stress corrosion cracking ; Biocompatibility ; Materials science ; Variety (cybernetics) ; Corrosion fatigue ; Fatigue cracking ; Nanotechnology ; Metallurgy ; Cracking ; Computer science ; Composite material Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; MXene and MAX Phase Materials
Authors: Xiaohan Wan | Siddhartha Sarkar | Shi‐Zeng Lin | Kai Sun
Source: Physical Review Letters (article, 2023-05-25)
Field: Materials Science — Materials Chemistry

Topological Exact Flat Bands in Two-Dimensional Materials under Periodic Strain We study flat bands and their topology in 2D materials with quadratic band crossing points under periodic strain. In contrast to Dirac points in graphene, where strain acts as a vector potential, strain for quadratic band crossing points serves as a director potential with angular momentum ℓ=2. We prove that when the strengths of the strain fields hit certain "magic" values, exact flat bands with C=±1 emerge at charge neutrality point in the chiral limit, in strong analogy to magic angle twisted-bilayer graphene. These flat bands have ideal quantum geometry for the realization of fractional Chern insulators, and they are always fragile topological. The number of flat bands can be doubled for certain point group, and the interacting Hamiltonian is exactly solvable at integer fillings. We further demonstrate the stability of these flat bands against deviations from the chiral limit, and discuss possible realization in 2D materials. Physics ; Topological insulator ; Hamiltonian (control theory) ; Quantum mechanics ; Chern class ; Topology (electrical circuits) ; Condensed matter physics ; Geometry ; Mathematics ; Combinatorics Graphene research and applications ; Topological Materials and Phenomena ; Quantum and electron transport phenomena
Authors: Monika Vogler | Jonas Busk | Hamidreza Hajiyani | Peter Bjørn Jørgensen | Nehzat Safaei | Ivano E. Castelli | Francisco Ramirez | Johan M. Carlsson | Giovanni Pizzi | Simon Clark | Felix Hanke | Arghya Bhowmik | Helge S. Stein
Source: Matter (article, 2023-08-17)
Field: Materials Science — Materials Chemistry

Brokering between tenants for an international materials acceleration platform The efficient utilization of resources in accelerated materials science necessitates flexible, reconfigurable software-defined research workflows. We demonstrate a brokering approach to modular and asynchronous research orchestration to integrate multiple laboratories in a cooperative multitenancy platform across disciplines and modalities. To the best of our knowledge, this constitutes the first internationally distributed materials acceleration platform (MAP) linked via a passive brokering server, which is demonstrated through a battery electrolyte workflow capable of determining density, viscosity, ionic conductivity, heat capacity, diffusion coefficients, transference numbers, and radial distribution functions that ran in five countries over the course of 2 weeks. We discuss the lessons learned from multitenancy and fault tolerance and chart a way to a universal battery MAP with fully ontology-linked schemas and cost-aware orchestration. Workflow ; Orchestration ; Modular design ; Computer science ; Ontology ; Software ; Asynchronous communication ; Acceleration ; Modalities ; Distributed computing ; Software engineering ; Battery (electricity) ; Modular programming ; Database ; Operating system ; Computer network ; Programming language Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; CO2 Reduction Techniques and Catalysts
Authors: Nathan J. Szymanski | Pragnay Nevatia | Christopher J. Bartel | Yan Zeng | Gerbrand Ceder
Source: Nature Communications (article, 2023-10-31)
Field: Materials Science — Materials Chemistry

Autonomous and dynamic precursor selection for solid-state materials synthesis Solid-state synthesis plays an important role in the development of new materials and technologies. While in situ characterization and ab-initio computations have advanced our understanding of materials synthesis, experiments targeting new compounds often still require many different precursors and conditions to be tested. Here we introduce an algorithm (ARROWS<sup>3</sup>) designed to automate the selection of optimal precursors for solid-state materials synthesis. This algorithm actively learns from experimental outcomes to determine which precursors lead to unfavorable reactions that form highly stable intermediates, preventing the target material's formation. Based on this information, ARROWS<sup>3</sup> proposes new experiments using precursors it predicts to avoid such intermediates, thereby retaining a larger thermodynamic driving force to form the target. We validate this approach on three experimental datasets, containing results from over 200 synthesis procedures. In comparison to black-box optimization, ARROWS<sup>3</sup> identifies effective precursor sets for each target while requiring substantially fewer experimental iterations. These findings highlight the importance of domain knowledge in optimization algorithms for materials synthesis, which are critical for the development of fully autonomous research platforms. Computer science ; Characterization (materials science) ; Selection (genetic algorithm) ; Domain (mathematical analysis) ; Computation ; Solid-state ; Biochemical engineering ; Distributed computing ; Nanotechnology ; Materials science ; Algorithm ; Chemistry ; Artificial intelligence ; Engineering ; Mathematics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; X-ray Diffraction in Crystallography
Authors: Maryam Chafiq | Abdelkarim Chaouiki | Young Gun Ko
Source: Nano-Micro Letters (review, 2023-09-22)
Field: Chemistry — Inorganic Chemistry

Recent Advances in Multifunctional Reticular Framework Nanoparticles: A Paradigm Shift in Materials Science Road to a Structured Future Porous organic frameworks (POFs) have become a highly sought-after research domain that offers a promising avenue for developing cutting-edge nanostructured materials, both in their pristine state and when subjected to various chemical and structural modifications. Metal-organic frameworks, covalent organic frameworks, and hydrogen-bonded organic frameworks are examples of these emerging materials that have gained significant attention due to their unique properties, such as high crystallinity, intrinsic porosity, unique structural regularity, diverse functionality, design flexibility, and outstanding stability. This review provides an overview of the state-of-the-art research on base-stable POFs, emphasizing the distinct pros and cons of reticular framework nanoparticles compared to other types of nanocluster materials. Thereafter, the review highlights the unique opportunity to produce multifunctional tailoring nanoparticles to meet specific application requirements. It is recommended that this potential for creating customized nanoparticles should be the driving force behind future synthesis efforts to tap the full potential of this multifaceted material category. Paradigm shift ; Nanotechnology ; Reticular connective tissue ; Data science ; Computer science ; Materials science ; Medicine ; Epistemology ; Philosophy ; Anatomy Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques
Authors: Banoth Baburao | N. Hari Kumar | Avula Edukondalu | D. Ravinder
Source: Brazilian Journal of Physics (article, 2023-05-16)
Field: Materials Science — Materials Chemistry

Influence of Er/Fe Substitution on Mg-Zn Nanoparticles’ Electromagnetic Properties and Applications Analytical Chemistry (journal) ; Crystallite ; Materials science ; Spinel ; Coercivity ; Fourier transform infrared spectroscopy ; Seebeck coefficient ; Transmission electron microscopy ; Doping ; Thermal conductivity ; Condensed matter physics ; Physics ; Optics ; Nanotechnology ; Chemistry ; Optoelectronics ; Composite material ; Metallurgy Magnetic Properties and Synthesis of Ferrites ; Electromagnetic wave absorption materials ; Magnetic properties of thin films
Authors: Wei Lu | David L. Kaplan | Markus J. Buehler
Source: Advanced Functional Materials (article, 2023-12-02)
Field: Materials Science — Biomaterials

Generative Modeling, Design, and Analysis of Spider Silk Protein Sequences for Enhanced Mechanical Properties Abstract Spider silks are remarkable materials characterized by superb mechanical properties such as strength, extensibility, and lightweightedness. Yet, to date, limited models are available to fully explore sequence‐property relationships for analysis and design. Here a custom generative large‐language model is proposed to enable the design of novel spider silk protein sequences to meet complex combinations of target mechanical properties. The model, pretrained on a large set of protein sequences, is fine‐tuned on ≈1,000 major ampullate spidroin (MaSp) sequences for which associated fiber‐level mechanical properties exist, to yield an end‐to‐end forward and inverse generative approach that is aplied in a multi‐agent strategy. Performance is assessed through: 1) a novelty analysis and protein type classification for generated spidroin sequences through Basic Local Alignment Search Tool (BLAST) searches, 2) property evaluation and comparison with similar sequences, 3) comparison of resulting molecular structures, and 4) a detailed sequence motif analyses. This work generates silk sequences with property combinations that do not exist in nature and develops a deeper understanding of the mechanistic roles of sequence patterns in achieving overarching key mechanical properties (elastic modulus (E), strength, toughness, failure strain). The model provides an efficient approach to expand the silkome dataset, facilitating further sequence‐structure analyses of silks, and establishes a foundation for synthetic silk design and optimization. Spider silk ; SILK ; Sequence (biology) ; Generative grammar ; Computer science ; Toughness ; Mechanical strength ; Materials science ; Artificial intelligence ; Biological system ; Biology ; Composite material Silk-based biomaterials and applications ; Biochemical and Structural Characterization ; Spider Taxonomy and Behavior Studies
Authors: Pengru Huang | Ruslan Lukin | Maxim Faleev | N. Kazeev | Abdalaziz Rashid Al-Maeeni | Daria V. Andreeva | A. Ustyuzhanin | Alexander Tormasov | A. H. Castro Neto | Kostya S. Novoselov
Source: npj 2D Materials and Applications (article, 2023-02-01)
Field: Materials Science — Materials Chemistry

Unveiling the complex structure-property correlation of defects in 2D materials based on high throughput datasets Abstract Modification of physical properties of materials and design of materials with on-demand characteristics is at the heart of modern technology. Rare application relies on pure materials—most devices and technologies require careful design of materials properties through alloying, creating heterostructures of composites, or controllable introduction of defects. At the same time, such designer materials are notoriously difficult to model. Thus, it is very tempting to apply machine learning methods to such systems. Unfortunately, there is only a handful of machine learning-friendly material databases available these days. We develop a platform for easy implementation of machine learning techniques to materials design and populate it with datasets on pristine and defected materials. Here we introduce the 2D Material Defect (2DMD) datasets that include defect properties of represented 2D materials such as MoS 2 , WSe 2 , hBN, GaSe, InSe, and black phosphorous, calculated using DFT. Our study provides a data-driven physical understanding of complex behaviors of defect properties in 2D materials, holding promise for a guide to the development of efficient machine learning models. In addition, with the increasing enrollment of datasets, our database could provide a platform for designing materials with predetermined properties. Computer science ; Throughput ; Property (philosophy) ; Material Design ; Artificial intelligence ; Machine learning ; Materials science ; Wireless ; World Wide Web Machine Learning in Materials Science ; 2D Materials and Applications ; Electronic and Structural Properties of Oxides