jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sun Il Kim | Junghyun Park | Byung Gil Jeong | Duhyun Lee | Ki‐Yeon Yang | Yongyoung Park | Kyoungho Ha | Hyuck Choo
Source: Nanophotonics (article, 2022-02-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Two‐dimensional beam steering with tunable metasurface in infrared regime Tunable metasurfaces can change the optical properties of incident light at will such as amplitude, phase, and polarization in a time-dependent fashion. Ultrafast switching speed and the ability for the pixel size reduction of the tunable metasurface can allow various applications such as light detection and ranging, interferometric sensors, and free space optical communications, to name a few. Although there have been successful demonstrations of the wavefront shaping using the tunable metasurface, the implementation of the two-dimensional metasurface pixel array that can be individually addressed in the optical frequency regime still remains challenging. Here, we present the <i>experimental demonstration</i> of the two-dimensional beam steering with the metasurface array by the binary phase grating in the infrared regime. The metasurface unit cell is composed of metal-dielectric-oxide structure with the indium tin oxide as an active layer, which is modulated by using the top fan-out electrodes. The metasurface array is two-dimensionally pixelated and has the phase change above 137° in the infrared regime. Optics ; Wavefront ; Optoelectronics ; Beam steering ; Materials science ; Infrared ; Indium tin oxide ; Polarization (electrochemistry) ; Interferometry ; Phased array ; Grating ; Beam (structure) ; Physics ; Layer (electronics) ; Nanotechnology ; Telecommunications ; Computer science Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Optical Wireless Communication Technologies
Authors: Shufeng Liang | Xin Tian | Chunyan Wang
Source: Journal of Inflammation Research (review, 2022-11-01)
Field: Materials Science — Materials Chemistry

Nanozymes in the Treatment of Diseases Caused by Excessive Reactive Oxygen Specie Excessive reactive oxygen species (ROS) may generate deleterious effects on biomolecules, such as DNA damage, protein oxidation and lipid peroxidation, causing cell and tissue damage and eventually leading to the pathogenesis of diseases, such as neurodegenerative diseases, ischemia/reperfusion ((I/R)) injury, and inflammatory diseases. Therefore, the modulation of ROS can be an efficient means to relieve the aforementioned diseases. Several studies have verified that antioxidants such as Mitoquinone (a mitochondrial-targeted coenzyme Q10 derivative) can scavenge ROS and attenuate related diseases. Nanozymes, defined as nanomaterials with intrinsic enzyme-like properties that also possess antioxidant properties, are hence expected to be promising alternatives for the treatment of ROS-related diseases. This review introduces the types of nanozymes with inherent antioxidant activities, elaborates on various strategies (eg, controlling the size or shape of nanozymes, regulating the composition of nanozymes and environmental factors) for modulating their catalytic activities, and summarizes their performances in treating ROS-induced diseases. Reactive oxygen species ; Oxidative stress ; Antioxidant ; Coenzyme Q10 ; Chemistry ; Lipid peroxidation ; Biochemistry ; Pharmacology ; Cell biology ; Biology Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Electrochemical sensors and biosensors
Authors: Alexandre Blanco-González | Alfonso Cabezon | Alejandro Seco-González | Daniel Conde-Torres | Paula Antelo-Riveiro | Ángel Piñeiro | Rebeca García‐Fandiño
Source: arXiv (Cornell University) (preprint, 2022-12-08)
Field: Materials Science — Materials Chemistry

The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies Artificial intelligence (AI) has the potential to revolutionize the drug discovery process, offering improved efficiency, accuracy, and speed. However, the successful application of AI is dependent on the availability of high-quality data, the addressing of ethical concerns, and the recognition of the limitations of AI-based approaches. In this article, the benefits, challenges and drawbacks of AI in this field are reviewed, and possible strategies and approaches for overcoming the present obstacles are proposed. The use of data augmentation, explainable AI, and the integration of AI with traditional experimental methods, as well as the potential advantages of AI in pharmaceutical research are also discussed. Overall, this review highlights the potential of AI in drug discovery and provides insights into the challenges and opportunities for realizing its potential in this field. Note from the human-authors: This article was created to test the ability of ChatGPT, a chatbot based on the GPT-3.5 language model, to assist human authors in writing review articles. The text generated by the AI following our instructions (see Supporting Information) was used as a starting point, and its ability to automatically generate content was evaluated. After conducting a thorough review, human authors practically rewrote the manuscript, striving to maintain a balance between the original proposal and scientific criteria. The advantages and limitations of using AI for this purpose are discussed in the last section. Computer science ; Field (mathematics) ; Data science ; Process (computing) ; Artificial intelligence ; Drug discovery ; Quality (philosophy) ; Point (geometry) ; Chatbot ; Management science ; Bioinformatics ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Minjie Mou | Ziqi Pan | Mingkun Lu | Huaicheng Sun | Yunxia Wang | Yongchao Luo | Feng Zhu
Source: Journal of Chemical Information and Modeling (review, 2022-11-15)
Field: Chemistry — Spectroscopy

Application of Machine Learning in Spatial Proteomics Spatial proteomics is an interdisciplinary field that investigates the localization and dynamics of proteins, and it has gained extensive attention in recent years, especially the subcellular proteomics. Numerous evidence indicate that the subcellular localization of proteins is associated with various cellular processes and disease progression. Mass spectrometry (MS)-based and imaging-based experimental approaches have been developed to acquire large-scale spatial proteomic data. To allow the reliable analysis of increasingly complex spatial proteomics data, machine learning (ML) methods have been widely used in both MS-based and imaging-based spatial proteomic data analysis pipelines. Here, we comprehensively survey the applications of ML in spatial proteomics from following aspects: (1) data resources for spatial proteome are comprehensively introduced; (2) the roles of different ML algorithms in data analysis pipelines are elaborated; (3) successful applications of spatial proteomics and several analytical tools integrating ML methods are presented; (4) challenges existing in modern ML-based spatial proteomics studies are discussed. This review provides guidelines for researchers seeking to apply ML methods to analyze spatial proteomic data and can facilitate insightful understanding of cell biology as well as the future research in medical and drug discovery communities. Proteomics ; Computer science ; Proteome ; Spatial analysis ; Data science ; Computational biology ; Data mining ; Bioinformatics ; Biology ; Geography Advanced Proteomics Techniques and Applications ; Advanced Biosensing Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Marian Rofeal | Fady Abdelmalek | Alexander Steinbüchel
Source: International Journal of Molecular Sciences (review, 2022-04-07)
Field: Chemistry — Organic Chemistry

Naturally-Sourced Antibacterial Polymeric Nanomaterials with Special Reference to Modified Polymer Variants Despite the recent advancements in treating bacterial infections, antibiotic resistance (AR) is still an emerging issue. However, polymeric nanocarriers have offered unconventional solutions owing to their capability of exposing more functional groups, high encapsulation efficiency (EE) and having sustained delivery. Natural polymeric nanomaterials (NMs) are contemplated one of the most powerful strategies in drug delivery (DD) in terms of their safety, biodegradability with almost no side effects. Every nanostructure is tailored to enhance the system functionality. For example, cost-effective copper NPs could be generated in situ in cellulose sheets, demonstrating powerful antibacterial prospects for food safety sector. Dendrimers also have the capacity for peptide encapsulation, protecting them from proteolytic digestion for prolonged half life span. On the other hand, the demerits of naturally sourced polymers still stand against their capacities in DD. Hence, Post-synthetic modification of natural polymers could play a provital role in yielding new hybrids while retaining their biodegradability, which could be suitable for building novel super structures for DD platforms. This is the first review presenting the contribution of natural polymers in the fabrication of eight polymeric NMs including particulate nanodelivery and nanofabrics with antibacterial and antibiofilm prospects, referring to modified polymer derivatives to explore their full potential for obtaining sustainable DD products. Nanocarriers ; Nanotechnology ; Natural polymers ; Polymer ; Drug delivery ; Nanomaterials ; Materials science ; Chemistry ; Organic chemistry Antimicrobial agents and applications ; Dendrimers and Hyperbranched Polymers ; Microplastics and Plastic Pollution
Authors: Vladyslav Mishyn | Adrien Hugo | Teresa Rodrigues | Patrik Aspermair | H. Happy | Leonel Marques | Charlotte Hurot | Riadh Othmen | Vincent Bouchiat | Rabah Boukherroub | Wolfgang Knoll | Sabine Szunerits
Source: Sensors & Diagnostics (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

The holy grail of pyrene-based surface ligands on the sensitivity of graphene-based field effect transistors The use of pyrene–maleimide as an optimal surface ligand for GFET biosensor applications is proposed. With an immersion time of 2 h, cardiac troponin I (cTnI) could be sensed down to 22 ± 1 pg mL −1 . Pyrene ; Holy Grail ; Maleimide ; Graphene ; Biosensor ; Materials science ; Troponin I ; Sensitivity (control systems) ; Chemistry ; Nanotechnology ; Polymer chemistry ; Computer science ; Organic chemistry ; Engineering ; Electronic engineering Graphene research and applications ; Advanced biosensing and bioanalysis techniques ; Molecular Junctions and Nanostructures
Authors: Jawaria Fatima | Adnan Noor Shah | Muhammad Bilal Tahir | Tariq Mehmood | Anis Ali Shah | Mohsin Tanveer | Ruqia Nazir | Basit Latief Jan | Saleh Alansi
Source: Frontiers in Environmental Science (article, 2022-04-05)
Field: Materials Science — Materials Chemistry

Tunable 2D Nanomaterials; Their Key Roles and Mechanisms in Water Purification and Monitoring Water supplies around the world are currently heavily polluted by heavy-metal chemicals, synthetic dyes, and other toxic pollutants released by major factories rather than typical household waste. This pollution necessitates adequate monitoring to protect natural water sources. There are various wastewater treatment methods available, including nanotechnology, i.e., two dimensional (2D) nanomaterials. Rising 2D nanomaterials including graphene, g-C 3 N 4 , MoS 2 , MXene, black phosphorus, and h-BN have exhibited an unparalleled surface-to-volume ratio, promising ultralow usage of material, ultrafast handling time, and ultrahigh treatment performance for cleaning, and monitoring of water. We provide a current overview of tunable 2D nanomaterials and their uses in water management. A brief description of 2D nanomaterials, their types, synthesis strategies and salient features involved in water management is provided. Furthermore, application of 2D nanomaterial in different processes of water treatment such as pollutants adsorption, filtration, disinfection, photocatalysis are discussed in detail. Likewise, the potential of 2D nanomaterials to be used in water quality monitoring gadgets like fluorescent sensors, colorimetric sensors, electrochemical sensors, and field-effect transistors are also explored. The study ends with a look at the current problems, limitations and future prospectus associated with the use of 2D material in water management. The importance of clean and fresh water to upcoming generations will bring new light and innovations to this emerging sector, allowing it to improve the quality and accessibility of water treatment while also ensuring global water supplies in an increasing part of the world. Nanomaterials ; Water quality ; Environmental science ; Nanotechnology ; Portable water purification ; Water treatment ; Pollutant ; Materials science ; Environmental engineering ; Chemistry MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Advanced Photocatalysis Techniques
Authors: Anwar Habib | Mudasser Husain | Muhammad Sajjad | Nasir Rahman | Rajwali Khan | Mohammad Sohail | Ismat H. Ali | Shahid Iqbal | Mohammad Ilyas Khan | Sara A.M. Ebraheem | Ahmed M. El-Sabrout | Hosam O. Elansary
Source: Materials (article, 2022-04-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study Using the full-potential linearized augmented plane wave (FP-LAPW) method, dependent on density functional theory, the simple cubic ternary fluoroperovskites XZnF<sub>3</sub> (X = Al, Cs, Ga, In) compound properties, including structural, elastic, electronic, and optical, are calculated. To include the effect of exchange and correlation potentials, the generalized gradient approximation is applied for the optimization operation. This is identified, when we are changing the metallic cation specified as "X" when shifting to Al from Cs, the value of the bulk modulus is found to increase, showing the rigidity of a material. Depending upon the value of the bulk modulus, we can say that the compound AlZnF<sub>3</sub> is harder and cannot be compressed as easily as compared to the other three compounds, which are having a lower value of the bulk modulus from AlZnF<sub>3</sub>. It is also found that the understudy compounds are mechanically well balanced and anisotropic. The determined value of the Poisson ratio, Cauchy pressure, and Pugh ratio shows our compounds have a ductile nature. From the computation of the band structure, it is found that the compound CsZnF<sub>3</sub> is having an indirect band of 3.434 eV from (M-Γ), while the compounds AlZnF<sub>3</sub>, GaZnF<sub>3</sub>, and InZnF<sub>3</sub> are found to have indirect band gaps of 2.425 eV, 3.665 eV, and 2.875 eV from (M-X), respectively. The optical properties are investigated for radiation up to 40 eV. The main optical spectra peaks are described as per the measured electronic structure. The above findings provide comprehensive insight into understanding the physical properties of Zn-based fluoroperovskites. Bulk modulus ; Density functional theory ; Materials science ; Band gap ; Ternary operation ; Plane wave ; Electronic structure ; Anisotropy ; Electronic band structure ; Direct and indirect band gaps ; Local-density approximation ; Cauchy distribution ; Condensed matter physics ; Analytical Chemistry (journal) ; Chemistry ; Computational chemistry ; Physics ; Optics ; Composite material ; Mathematical analysis ; Mathematics ; Organic chemistry ; Optoelectronics Heusler alloys: electronic and magnetic properties ; Perovskite Materials and Applications ; Thermal Expansion and Ionic Conductivity
Authors: Amine Garci | Seifallah Abid | Arthur H. G. David | Marcos D. Codesal | Luka Đorđević∞ | Ryan M. Young | Hiroaki Sai | Laura Le Bras | Aurélie Perrier | Marco Ovalle | P. Brown | Charlotte L. Stern | Araceli G. Campaña | Samuel I. Stupp | Michael R. Wasielewski | Víctor Blanco | J. Fraser Stoddart
Source: Angewandte Chemie International Edition (article, 2022-07-29)
Field: Materials Science — Materials Chemistry

Aggregation‐Induced Emission and Circularly Polarized Luminescence Duality in Tetracationic Binaphthyl‐Based Cyclophanes Here, we report an approach to the synthesis of highly charged enantiopure cyclophanes by the insertion of axially chiral enantiomeric binaphthyl fluorophores into the constitutions of pyridinium-based macrocycles. Remarkably, these fluorescent tetracationic cyclophanes exhibit a significant AIE compared to their neutral optically active binaphthyl precursors. A combination of theoretical calculations and time-resolved spectroscopy reveal that the AIE originates from limited torsional vibrations associated with the axes of chirality present in the chiral enantiomeric binaphthyl units and the fine-tuning of their electronic landscape when incorporated within the cyclophane structure. Furthermore, these highly charged enantiopure cyclophanes display CPL responses both in solution and in the aggregated state. This unique duality of AIE and CPL in these tetracationic cyclophanes is destined to be of major importance in future development of photonic devices and bio-applications. Enantiopure drug ; Cyclophane ; Enantiomer ; Pyridinium ; Duality (order theory) ; Luminescence ; Chirality (physics) ; Chemistry ; Stereochemistry ; Crystallography ; Materials science ; Physics ; Enantioselective synthesis ; Crystal structure ; Organic chemistry ; Symmetry breaking ; Pure mathematics ; Mathematics ; Optoelectronics ; Quantum mechanics Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; DNA and Nucleic Acid Chemistry
Authors: Yongwei Chen | Sol Ahn | Mohammad Rasel Mian | Xingjie Wang | Qing Ma | Florencia A. Son | Lifeng Yang | Kaikai Ma | Xuan Zhang | Justin M. Notestein | Omar K. Farha
Source: Journal of the American Chemical Society (article, 2022-02-18)
Field: Chemistry — Inorganic Chemistry

Modulating Chemical Environments of Metal–Organic Framework-Supported Molybdenum(VI) Catalysts for Insights into the Structure–Activity Relationship in Cyclohexene Epoxidation Solid supports are crucial in heterogeneous catalysis due to their profound effects on catalytic activity and selectivity. However, elucidating the specific effects arising from such supports remains challenging. We selected a series of metal-organic frameworks (MOFs) with 8-connected Zr<sub>6</sub> nodes as supports to deposit molybdenum(VI) onto to study the effects of pore environment and topology on the resulting Mo-supported catalysts. As characterized by X-ray absorption spectroscopy (XAS) and single-crystal X-ray diffraction (SCXRD), we modulated the chemical environments of the deposited Mo species. For Mo-NU-1000, the Mo species monodentately bound to the Zr<sub>6</sub> nodes were anchored in the microporous <i>c</i>-pore, but for Mo-NU-1008 they were bound in the mesopore of Mo-NU-1008. Both monodentate and bidentate modes were found in the mesopore of Mo-NU-1200. Cyclohexene epoxidation with H<sub>2</sub>O<sub>2</sub> was probed to evaluate the support effect on catalytic activity and to unveil the resulting structure-activity relationships. SCXRD and XAS studies demonstrated the atomically precise structural differences of the Mo binding motifs over the course of cyclohexene epoxidation. No apparent structural change was observed for Mo-NU-1000, whereas the monodentate mode of Mo species in Mo-NU-1008 and the monodentate and bidentate Mo species in Mo-NU-1200 evolved to a new bidentate mode bound between two adjacent oxygen atoms from the Zr<sub>6</sub> node. This work demonstrates the great advantage of using MOF supports for constructing heterogeneous catalysts with modulated chemical environments of an active species and elucidating structure-activity relationships in the resulting reactions. Denticity ; Chemistry ; Catalysis ; Cyclohexene ; Molybdenum ; Microporous material ; X-ray absorption spectroscopy ; Heterogeneous catalysis ; Mesoporous material ; Metal-organic framework ; Selectivity ; Crystallography ; Crystal structure ; Inorganic chemistry ; Stereochemistry ; Absorption spectroscopy ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Jia‐Ming Jin | Wen‐Cheng Chen | Jihua Tan | Yang Li | Yingxiao Mu | Ze‐Lin Zhu | Chen Cao | Shaomin Ji | Dehua Hu | Yanping Huo | Hao‐Li Zhang | Chun‐Sing Lee
Source: Angewandte Chemie International Edition (article, 2022-10-31)
Field: Materials Science — Materials Chemistry

Photo‐controllable Luminescence from Radicals Leading to Ratiometric Emission Switching via Dynamic Intermolecular Coupling The development of photoinduced luminescent radicals with dynamic emission color is still challenging. Herein we report a novel molecular radical system (TBIQ) that shows photo-controllable luminescence, leading to a wide range of ratiometric color changes via light excitation. The conjugated skeleton of TBIQ is decorated with steric-demanding tertiary butyl groups that enable appropriate intermolecular interaction to make dynamic intermolecular coupling possible for controllable behaviors. We reveal that the helicenic pseudo-planar conformation of TBIQ experiences a planarization process after light excitation, leading to more compactly stacked supermolecules and thus generating radicals via intermolecular charge transfer. The photo-controllable luminescent radical system is employed for a high-level information encryption application. This study may offer unique insight into molecular dynamic motion for optical manufacturing and broaden the scope of smart-responsive materials for advanced applications. Intermolecular force ; Luminescence ; Radical ; Materials science ; Photochemistry ; Excitation ; Coupling (piping) ; Nanotechnology ; Optoelectronics ; Chemistry ; Molecule ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Synthesis and Properties of Aromatic Compounds
Authors: Yixuan Jia | Christoph A. Spiegel | Alexander Welle | Stefan Heißler | Elaheh Sedghamiz | Modan Liu | Wolfgang Wenzel | Maximilian Hackner | Joachim P. Spatz | Manuel Tsotsalas | Eva Blasco
Source: Advanced Functional Materials (article, 2022-09-22)
Field: Chemistry — Organic Chemistry

Covalent Adaptable Microstructures via Combining Two‐Photon Laser Printing and Alkoxyamine Chemistry: Toward Living 3D Microstructures Abstract Manufacturing programmable materials, whose mechanical properties can be adapted on demand, is highly desired for their application in areas ranging from robotics, to biomedicine, or microfluidics. Herein, the inclusion of dynamic and living bonds, such as alkoxyamines, in a printable formulation suitable for two‐photon 3D laser printing is exploited. On one hand, taking advantage of the dynamic covalent character of alkoxyamines, the nitroxide exchange reaction is investigated. As a consequence, a reduction of the Young´s Modulus by 50%, is measured by nanoindentation. On the other hand, due to its “living” characteristic, the chain extension becomes possible via nitroxide mediated polymerization. In particular, living nitroxide mediated polymerization of styrene results not only in a dramatic increase of the volume (≈8 times) of the 3D printed microstructure but also an increase of the Young's Modulus by two orders of magnitude (from 14 MPa to 2.7 GPa), while maintaining the shape including fine structural details. Thus, the approach introduces a new dimension by enabling to create microstructures with dynamically tunable size and mechanical properties. Materials science ; Microstructure ; Covalent bond ; 3D printing ; Nitroxide mediated radical polymerization ; Nanoindentation ; Nanotechnology ; Polymerization ; Radical polymerization ; Composite material ; Organic chemistry ; Polymer Advanced Polymer Synthesis and Characterization ; 3D Printing in Biomedical Research ; Nonlinear Optical Materials Studies