jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chenru Duan | Aditya Nandy | Gianmarco Terrones | David W. Kastner | Heather J. Kulik
Source: JACS Au (article, 2022-12-01)
Field: Materials Science — Materials Chemistry

Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores Transition-metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and nontoxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously have well-defined ground states and optimal target absorption energies in the visible region. Machine learning (ML) accelerated discovery could overcome such challenges by enabling the screening of a larger space but is limited by the fidelity of the data used in ML model training, which is typically from a single approximate density functional. To address this limitation, we search for consensus in predictions among 23 density functional approximations across multiple rungs of "Jacob's ladder". To accelerate the discovery of complexes with absorption energies in the visible region while minimizing the effect of low-lying excited states, we use two-dimensional (2D)efficient global optimization to sample candidate low-spin chromophores from multimillion complex spaces. Despite the scarcity (i.e., ∼0.01%) of potential chromophores in this large chemical space, we identify candidates with high likelihood (i.e., >10%) of computational validation as the ML models improve during active learning, representing a 1000-fold acceleration in discovery. Absorption spectra of promising chromophores from time-dependent density functional theory verify that 2/3 of candidates have the desired excited-state properties. The observation that constituent ligands from our leads have demonstrated interesting optical properties in the literature exemplifies the effectiveness of our construction of a realistic design space and active learning approach. Chromophore ; Excited state ; Density functional theory ; Chemical space ; Computer science ; Time-dependent density functional theory ; Absorption (acoustics) ; Space (punctuation) ; Chemistry ; Materials science ; Artificial intelligence ; Physics ; Computational chemistry ; Photochemistry ; Atomic physics ; Drug discovery ; Optics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Molecular Junctions and Nanostructures
Authors: Mariia Erzina | A. Trelin | Olga Guselnikova | Anastasia Skvortsova | Karolína Strnadová | V. Svorcik | Oleksiy Lyutakov
Source: Sensors and Actuators B Chemical (article, 2022-05-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Quantitative detection of α1-acid glycoprotein (AGP) level in blood plasma using SERS and CNN transfer learning approach Bioanalysis ; Biomolecule ; Substrate (aquarium) ; Analyte ; Orosomucoid ; Surface-enhanced Raman spectroscopy ; Boronic acid ; Chemistry ; Human blood ; Transfer of learning ; Convolutional neural network ; Computer science ; Nanotechnology ; Glycoprotein ; Biological system ; Raman scattering ; Materials science ; Chromatography ; Raman spectroscopy ; Artificial intelligence ; Combinatorial chemistry ; Biochemistry ; Biology Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Juraj Jašík | Alessandro Fortunelli | Štefan Vajda
Source: Physical Chemistry Chemical Physics (review, 2022-01-01)
Field: Materials Science — Materials Chemistry

Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis Ultrasmall clusters of subnanometer size can possess unique and even unexpected physical and chemical propensities which make them interesting in various fields of basic science and for potential applications, such as catalysis, photocatalysis, electrocatalysis, and optical and chemical sensors, just to name a few examples. These small particles often offer the tunability of their performance in an atom-by-atom fashion and an economic atom-efficient use of the metal loading. In this paper we review recent progress in the characterization and theory of well-defined subnanometer clusters in catalytic processes, and discuss their optical properties and stability, along with the potential of the size-selected clusters for the understanding of catalytic processes and for the development of new classes of catalysts. Electrocatalyst ; Catalysis ; Photocatalysis ; Nanotechnology ; Characterization (materials science) ; Atom (system on chip) ; Particle size ; Particle (ecology) ; Materials science ; Range (aeronautics) ; Heterogeneous catalysis ; Chemical physics ; Chemistry ; Electrochemistry ; Physical chemistry ; Computer science ; Organic chemistry Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Sergi Vela | Rubén Laplaza | Yuri Cho | Clémence Corminbœuf
Source: npj Computational Materials (article, 2022-08-31)
Field: Materials Science — Materials Chemistry

cell2mol: encoding chemistry to interpret crystallographic data Abstract The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable molecules. If properly mined, they could be the basis for the large-scale exploration of new regions of the chemical space using quantum chemistry (QC). Yet, it is currently challenging to retrieve all the necessary information for QC codes based exclusively on the available structural data, especially for transition metal complexes. To overcome this limitation, we present cell2mol , a software that interprets crystallographic data and retrieves the connectivity and total charge of molecules, including the oxidation state (OS) of metal atoms. We demonstrate that cell2mol outperforms other popular methods at assigning the metal OS, while offering a comprehensive interpretation of the unit cell. The code is made available, as well as reliable QC-ready databases totaling 31k transition metal complexes and 13k ligands that contain incomparable chemical diversity. Chemical space ; Computer science ; Interpretation (philosophy) ; Software ; Molecule ; Key (lock) ; Space (punctuation) ; Transition metal ; Chemistry ; Encoding (memory) ; Information retrieval ; Theoretical computer science ; Crystallography ; Database ; Drug discovery ; Programming language Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Nargish Parvin | Vineet Kumar | Sang‐Woo Joo | Sang‐Shin Park | Tapas Kumar Mandal
Source: Electronics (review, 2022-10-17)
Field: Materials Science — Materials Chemistry

Recent Advances in the Characterized Identification of Mono-to-Multi-Layer Graphene and Its Biomedical Applications: A Review The remarkable mechanical, electrical, and thermal capabilities of monolayer graphene make it a wonder substance. As the number of layers in graphene flakes increases to few-layer graphene (number of layers ≤ 5) and multi-layer graphene (number of layers ≤ 10), its properties are affected. In order to obtain the necessary qualities, it is crucial to manage the number of layers in the graphene flake. Therefore, in the current review, we discuss the various processes for producing mono- and few-/multi-layer graphene. The impact of mono-/few-/multi-layer graphene is then assessed with regard to its qualities (including mechanical, thermal, and optical properties). Graphene possesses unique electrical features, such as good carrier mobility, typical ambipolar behaviour, and a unique energy band structure, which might be employed in field effect transistors (FETs) and utilized in radio frequency (RF) circuits, sensors, memory, and other applications. In this review, we cover graphene’s integration into devices for biomolecule detection as well as biomedical applications. The advantages of using graphene in each situation are explored, and samples of the most cutting-edge solutions for biomedical devices and other applications are documented and reviewed. Graphene ; Materials science ; Nanotechnology ; Ambipolar diffusion ; Layer (electronics) ; Optoelectronics ; Transistor ; Field-effect transistor ; Electrical engineering ; Electron Graphene research and applications ; Graphene and Nanomaterials Applications ; Carbon and Quantum Dots Applications
Authors: Ludovica Marotta | Sara Rossi | Roberta Ibba | Simone Brogi | Vincenzo Calderone | Stefania Butini | Giuseppe Campiani | Sandra Gemma
Source: Frontiers in Chemistry (review, 2022-09-12)
Field: Chemistry — Organic Chemistry

The green chemistry of chalcones: Valuable sources of privileged core structures for drug discovery The sustainable use of resources is essential in all production areas, including pharmaceuticals. However, the aspect of sustainability needs to be taken into consideration not only in the production phase, but during the whole medicinal chemistry drug discovery trajectory. The continuous progress in the fields of green chemistry and the use of artificial intelligence are contributing to the speed and effectiveness of a more sustainable drug discovery pipeline. In this light, here we review the most recent sustainable and green synthetic approaches used for the preparation and derivatization of chalcones, an important class of privileged structures and building blocks used for the preparation of new biologically active compounds with a broad spectrum of potential therapeutic applications. The literature here reported has been retrieved from the SciFinder database using the term “chalcone” as a keyword and filtering the results applying the concept: “green chemistry”, and from the Reaxys database using the keywords “chalcone” and “green”. For both databases the time-frame was 2017–2022. References were manually selected based on relevance. Drug discovery ; Computer science ; Chalcone ; Chemistry ; Green chemistry ; Relevance (law) ; Nanotechnology ; Biochemical engineering ; Organic chemistry ; Engineering ; Materials science ; Biochemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Biological Evaluation
Authors: Han Liu | Zhangji Zhao | Qi Zhou | Ruoxia Chen | Kai Yang | Zhe Wang | Longwen Tang | Mathieu Bauchy
Source: Comptes Rendus Géoscience (review, 2022-05-02)
Field: Materials Science — Ceramics and Composites

Challenges and opportunities in atomistic simulations of glasses: a review Atomistic modeling and simulations have been pivotal in our understanding of the glassy state. Indeed, atomistic modeling offers direct access to the structure and dynamics of atoms in glasses—which is typically hidden from conventional experiments. Simulations also offer a more economical, faster alternative to systematic experiments to decode composition-property relationships and accelerate the discovery of new glasses with desirable properties and functionalities. However, the atomistic modeling of glasses remains plagued by a series of challenges, e.g., high computational cost, limited accessible timescale, lack of accurate interatomic forcefields, etc. These challenges often result in the existence of discrepancies between simulation and experimental data, thereby limiting the predictive power of atomistic modeling. Here, we review recent accomplishments and remaining challenges facing the atomistic modeling of glasses. We discuss future opportunities offered by the seamless integration of simulations, knowledge, experiments, and machine learning in advancing glass modeling to a new era. Limiting ; Molecular dynamics ; Physics ; Humanities ; Nanotechnology ; Materials science ; Engineering ; Mechanical engineering ; Philosophy Glass properties and applications ; Material Dynamics and Properties ; Phase-change materials and chalcogenides
Authors: Sirsha Guha | Arnab Kabiraj | Santanu Mahapatra
Source: npj Computational Materials (article, 2022-09-21)
Field: Materials Science — Materials Chemistry

High-throughput design of functional-engineered MXene transistors with low-resistive contacts Abstract Two-dimensional material-based transistors are being extensively investigated for CMOS (complementary metal oxide semiconductor) technology extension; nevertheless, downscaling appears to be challenging owing to high metal-semiconductor contact resistance. Here, we propose a functional group-engineered monolayer transistor architecture that takes advantage of MXenes’ natural material chemistry to offer low-resistive contacts. We design an automated, high-throughput computational pipeline that first performs hybrid density functional theory-based calculations to find 16 sets of complementary transistor configurations by screening more than 23,000 materials from an MXene database and then conducts self-consistent quantum transport calculations to simulate their current-voltage characteristics for channel lengths ranging from 10 nm to 3 nm. Performance of these devices has been found to meet the requirements of the international roadmap for devices and systems (IRDS) for several benchmark metrics (on current, power dissipation, delay, and subthreshold swing). The proposed balanced-mode, functional-engineered MXene transistors may lead to a realistic solution for the sub-decananometer technology scaling by enabling doping-free intrinsically low contact resistance. Transistor ; Materials science ; CMOS ; Contact resistance ; Nanotechnology ; MXenes ; Throughput ; Pipeline (software) ; Semiconductor ; Optoelectronics ; Computer science ; Electronic engineering ; Electrical engineering ; Voltage ; Engineering MXene and MAX Phase Materials ; 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices
Authors: Zhen-Hua Ge
Source: Materials Lab (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Bi2S3 as a Promising ThermoelectricMaterial:Back and Forth Thermoelectric conversion technology based on thermoelectric materials can directly convert heatandelectricity and is extensively used in waste heat recovery, semiconductor refrigeration, and spaceexploration.Currently, bismuth telluride (Bi2Te3) thermoelectric materials are the best in terms of room-temperatureperformance and have been commercialized. Compared with commercial Bi2Te3 thermoelectricmaterialsofthe same family (III-VI group), bismuth sulfide (Bi2S3) thermoelectric materials have the uniqueadvantagesof being abundant, low-cost, and environmentally friendly. However, the thermoelectric propertiesofBi2S3are limited by its low electrical conductivity. In recent years, with the development of preparationmethodsand characterization tools, many studies have emerged to improve the thermoelectric propertiesofBi2S3materials. Herein, the preparation of Bi2S3 thermoelectric materials and the implications of theprocessontheir thermoelectric properties are summarized. The advances made in composition, structureandotherstrategies to optimize the thermoelectric properties of Bi2S3 are highlighted, and the current challengesforthe development of Bi2S3 thermoelectric materials and potential future research directions are alsodiscussed.Keywords: Bi2S3, thermoelectric, nanorods, electrical conductivity Thermoelectric effect ; Bismuth telluride ; Thermoelectric materials ; Materials science ; Thermoelectric generator ; Thermoelectric cooling ; Waste heat ; Engineering physics ; Nanotechnology ; Thermal conductivity ; Mechanical engineering ; Composite material ; Engineering ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Heusler alloys: electronic and magnetic properties
Authors: Adam F. Sapnik | Irene Bechis | Alice M. Bumstead | Timothy Johnson | Philip A. Chater | David A. Keen | Kim E. Jelfs | Thomas D. Bennett
Source: Nature Communications (article, 2022-04-21)
Field: Chemistry — Inorganic Chemistry

Multivariate analysis of disorder in metal–organic frameworks The rational design of disordered frameworks is an appealing route to target functional materials. However, intentional realisation of such materials relies on our ability to readily characterise and quantify structural disorder. Here, we use multivariate analysis of pair distribution functions to fingerprint and quantify the disorder within a series of compositionally identical metal-organic frameworks, possessing different crystalline, disordered, and amorphous structures. We find this approach can provide powerful insight into the kinetics and mechanism of structural collapse that links these materials. Our methodology is also extended to a very different system, namely the melting of a zeolitic imidazolate framework, to demonstrate the potential generality of this approach across many areas of disordered structural chemistry. Generality ; Metal-organic framework ; Multivariate statistics ; Amorphous solid ; Zeolitic imidazolate framework ; Computer science ; Imidazolate ; Materials science ; Nanotechnology ; Biological system ; Chemistry ; Machine learning ; Physical chemistry ; Crystallography ; Biology Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Crystallography and molecular interactions
Authors: Anderson M. Campos | Róbson Rosa da Silva | Marcelo L. Calegaro | Paulo A. Raymundo‐Pereira
Source: Chemosensors (article, 2022-10-27)
Field: Chemistry — Electrochemistry

Design and Fabrication of Flexible Copper Sensor Decorated with Bismuth Micro/Nanodentrites to Detect Lead and Cadmium in Noninvasive Samples of Sweat The use of economic methods to design and fabricate flexible copper sensors decorated with bismuth micro/nanodentrites for the detection of lead and cadmium in sweat is demonstrated. The flexible copper sensors were constructed with simple and cost-effective materials; namely, flexible and adhesive conductive copper tape, adhesive label containing the design of a three-electrode electrochemical system, and nail polish or spray as a protective layer. The flexible copper device consisted of a working electrode decorated with bismuth micro/nanodentrites using an electrodeposition technique, a copper pseudo-reference and copper counter electrodes. Under optimal experimental conditions, the flexible sensing platform showed excellent performance toward the detection of lead and cadmium using differential pulse anodic stripping voltammetry (DPAdSV) in a wide linear range from 2.0 μM to 50 μM with acceptable reproducibility and repeatability, and limits of detection and quantification of 5.36 and 17.9 μM for Cd2+ ions and 0.76 μM and 2.5 for Pb2+ ions. Studies of addition and recovery in spiked artificial sweat sample were performed, with a recovery of 104.6%. The flexible copper device provides a great opportunity for application in wearable perspiration-based healthcare systems or portable sensors to detect toxic metals in biological samples. Copper ; Materials science ; Bismuth ; Anodic stripping voltammetry ; Cadmium ; Electrode ; Detection limit ; Nanotechnology ; Electrochemistry ; Metallurgy ; Chemistry ; Chromatography Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Advanced Chemical Sensor Technologies
Authors: Jordi‐Roger Riba
Source: Sensors (review, 2022-08-06)
Field: Materials Science — Materials Chemistry

Application of Image Sensors to Detect and Locate Electrical Discharges: A Review Today, there are many attempts to introduce the Internet of Things (IoT) in high-voltage systems, where partial discharges are a focus of concern since they degrade the insulation. The idea is to detect such discharges at a very early stage so that corrective actions can be taken before major damage is produced. Electronic image sensors are traditionally based on charge-coupled devices (CCDs) and, next, on complementary metal oxide semiconductor (CMOS) devices. This paper performs a review and analysis of state-of-the-art image sensors for detecting, locating, and quantifying partial discharges in insulation systems and, in particular, corona discharges since it is an area with an important potential for expansion due to the important consequences of discharges and the complexity of their detection. The paper also discusses the recent progress, as well as the research needs and the challenges to be faced, in applying image sensors in this area. Although many of the cited research works focused on high-voltage applications, partial discharges can also occur in medium- and low-voltage applications. Thus, the potential applications that could potentially benefit from the introduction of image sensors to detect electrical discharges include power substations, buried power cables, overhead power lines, and automotive applications, among others. Partial discharge ; Automotive industry ; Computer science ; Electrical engineering ; Image sensor ; Overhead (engineering) ; High voltage ; Voltage ; Focus (optics) ; Engineering ; Artificial intelligence ; Physics High voltage insulation and dielectric phenomena ; CCD and CMOS Imaging Sensors ; Analytical Chemistry and Sensors
Authors: Bhaskar Das | Javier Lou-Franco | Brendan Gilbride | Matthew G. Ellis | Linda Stewart | Irene R. Grant | P. Balasubramanian | Cuong Cao
Source: ACS Applied Bio Materials (article, 2022-05-12)
Field: Materials Science — Materials Chemistry

Peroxidase-Mimicking Activity of Biogenic Gold Nanoparticles Produced from <i>Prunus nepalensis</i> Fruit Extract: Characterizations and Application for the Detection of <i>Mycobacterium bovis</i> In the present study, a facile, eco-friendly, and controlled synthesis of gold nanoparticles (Au NPs) using <i>Prunus nepalensis</i> fruit extract is reported. The biogenically synthesized Au NPs possess ultra-active intrinsic peroxidase-like activity for the oxidation of 3,3',5,5'-tetramethylbenzidine (TMB) in the presence of H<sub>2</sub>O<sub>2</sub>. Chemical analysis of the fruit extract demonstrated the presence of various bioactive molecules such as amino acids (l-alanine and aspartic acids), organic acids (benzoic acid and citric acid), sugars (arabinose and glucose), phenolic acid, and bioflavonoids (niacin and myo-inositol), which likely attributed to the formation of stable biogenic Au NPs with excellent peroxidase-mimicking activity. In comparison with the natural horseradish peroxidase (HRP) enzyme, the biogenic Au NPs displayed a 9.64 times higher activity with regard to the reaction velocity at 6% (v/v) H<sub>2</sub>O<sub>2</sub>, presenting a higher affinity toward the TMB substrate. The Michaelis-Menten constant (<i>K</i><sub>M</sub>) values for the biogenic Au NPs and HRP were found to be 6.9 × 10<sup>-2</sup> and 7.9 × 10<sup>-2</sup> mM, respectively, at the same concentration of 100 pM. To investigate its applicability for biosensing, a monoclonal antibody specific for <i>Mycobacterium bovis</i> (QUBMA-Bov) was directly conjugated to the surface of the biogenic Au NPs. The obtained results indicate that the biogenic Au NPs-QUBMA-Bov conjugates are capable of detecting <i>M. bovis</i> based on a colorimetric immunosensing method within a lower range of 10<sup>0</sup> to 10<sup>2</sup> cfu mL<sup>-1</sup> with limits of detection of ∼53 and ∼71 cfu mL<sup>-1</sup> in an artificial buffer solution and in a soft cheese spiked sample, respectively. This strategy demonstrates decent specificity in comparison with those of other bacterial and mycobacterial species. Considering these findings together, this study indicates the potential for the development of a cost-effective biosensing platform with high sensitivity and specificity for the detection of <i>M. bovis</i> using antibody-conjugated Au nanozymes. Chemistry ; Colloidal gold ; Horseradish peroxidase ; Nuclear chemistry ; Citric acid ; Peroxidase ; Chromatography ; Substrate (aquarium) ; Prunus ; Nanoparticle ; Enzyme ; Organic chemistry ; Nanotechnology ; Botany Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques