jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiangzhao Zhu | Songhua Chen | Jia-Bei Xu | Jianhua Huang | Jianfeng Yan | Yaofeng Yuan
Source: Chemistry - A European Journal (article, 2024-07-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Unveiling the Twisted Aromatic Donor Effect on the Nonlinear Response of D‐<i>π</i>‐A Type Malononitrile‐Derived Chromophores This study presents the design, synthesis, and comprehensive characterization of a novel series of D-π-A type malononitrile-derived chromophores, BTC-1-BTC-4. Combining various spectroscopic techniques, nonlinear Z-scan measurements, and quantum chemical calculations, we revealed the intricate relationship between nonlinear optical properties and the interplay of molecular structure, intramolecular charge transfer (ICT), and dipole moments (μ). Our experimental and computational findings corroborate that the polarization degree in the ground state, the charge separation in the excited state and twisted intramolecular charge transfer (TICT) collectively dictate the nonlinear optical properties of the compounds. Notably, BTC-1 exhibits an exceptional nonlinear absorption coefficient β value (2×10<sup>-8</sup> m W<sup>-1</sup>), attributed to its optimized charge transfer efficiency and pronounced degree of charge separation. Our findings provide actionable insights for the rational design of high-performance organic Nonlinear optics (NLO) materials with potential applications in advanced photonic devices. Malononitrile ; Chromophore ; Chemistry ; Nonlinear system ; Photochemistry ; Organic chemistry ; Physics ; Catalysis Nonlinear Optical Materials Research ; Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials
Authors: Kandagatla Swapna | M. Srujana | Estari Mamidala
Source: The Indian Journal of Medical Research (article, 2024-09-30)
Field: Materials Science — Biomaterials

Identification of steroidal cardenolides from <i>Calotropis procera</i> as novel HIV-1 PR inhibitors: A molecular docking &amp; molecular dynamics simulation study Background & objectives Despite advancements in antiretroviral therapy, drug-resistant strains of HIV (human immunodeficiency virus) remain a global health concern. Natural compounds from medicinal plants offer a promising avenue for developing new HIV-1 PR (protease) inhibitors. This study aimed to explore the potential of compounds derived from Calotropis procera, a medicinal plant, as inhibitors of HIV-1 PR. Methods This in silico study utilized natural compound information and the crystal structure of HIV-1 PR. Molecular docking of 17 steroidal cardenolides from Calotropis procera against HIV-1 PR was performed using AutoDock 4.2 to identify compounds with higher antiviral potential. A dynamic simulation study was performed to provide insights into the stability, binding dynamics, and potential efficacy of the top potential antiviral compound as an HIV-1 therapeutic. Results We found that all tested cardenolides had higher binding affinities than Amprenavir, indicating their potential as potent HIV-1 PR inhibitors. Voruscharin and uscharidin displayed the strongest interactions, forming hydrogen bonds and hydrophobic interactions with HIV-1 PR. Voruscharin showed improved stability with lower RMSD (Root Mean Square Deviation) values and reduced fluctuations in binding site residues but increased flexibility in certain regions. The radius of gyration analysis confirmed a stable binding pose between HIV-1 PR and Voruscharin. Interpretation & conclusions These findings suggest that Calotropis procera could potentially be a source of compounds for developing novel HIV-1 PR inhibitors, contributing to the efforts to combat HIV. Further studies and clinical trials are needed to evaluate the safety and efficacy of these compounds as potential drug candidates for the treatment of HIV-1 infection. Calotropis procera ; Virtual screening ; Docking (animal) ; AutoDock ; HIV-1 protease ; Pharmacophore ; Chemistry ; In silico ; Pharmacology ; Protease ; Stereochemistry ; Biology ; Biochemistry ; Traditional medicine ; Medicine ; Enzyme ; Veterinary medicine Phytochemistry and Bioactive Compounds ; Phytochemical compounds biological activities ; Phytochemistry and Bioactivity Studies
Authors: Feng-Lin Lin | Xiaoyun Guo | Huan-Ran Shen | Xiu-Mei Guo | Yun Dai | Qiong-Hua Zheng | Jincheng Chen | Qiuxia Xu | Yin Zhang | Shao‐Bin He | Wei Chen
Source: Microchimica Acta (article, 2024-07-27)
Field: Materials Science — Materials Chemistry

Laminarin-modulated osmium nanozymes with high substrate-affinity and selective peroxidase-like behavior engineered colorimetric assay for hydroxyl radical scavenging capacity estimation Osmium ; Chemistry ; Laminarin ; Substrate (aquarium) ; Scavenging ; Peroxidase ; Chromatography ; Combinatorial chemistry ; Organic chemistry ; Enzyme ; Catalysis ; Biology Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: David del Rosario-Gilabert | Antonio Valenzuela-Miralles | Gema Esquiva
Source: Biophysical Reviews (review, 2024-10-07)
Field: Materials Science — Materials Chemistry

Advances in mechanotransduction and sonobiology: effects of audible acoustic waves and low-vibration stimulations on mammalian cells In recent decades, research on mechanotransduction has advanced considerably, focusing on the effects of audible acoustic waves (AAWs) and low-vibration stimulation (LVS), which has propelled the field of sonobiology forward. Taken together, the current evidence demonstrates the influence of these biosignals on key cellular processes, such as growth, differentiation and migration in mammalian cells, emphasizing the determining role of specific physical parameters during stimulation, such as frequency, sound pressure level/amplitude and exposure time. These mechanical waves interact with various cellular elements, including ion channels, primary cilia, cell-cell adhesion receptors, cell-matrix and extracellular matrix proteins, and focal adhesion complexes. These components connect with the cytoskeletal fibre network, enabling the transmission of mechanical stimuli towards the nucleus. The nucleus, in turn, linked to the cytoskeleton via the linkers of the nucleoskeleton and cytoskeleton complex, acts as a mechanosensitive centre, not only responding to changes in cytoskeletal stiffness and nuclear tension but also regulating gene expression through the transcriptional co-activator YAP/TAZ and interactions between chromatin and the nuclear envelope. This intricate chain of mechanisms highlights the potential of sonobiology in various fields, including dentistry, regenerative medicine, tissue engineering and cancer research. However, progress in these fields requires the establishment of standardized measurement methodologies and biocompatible experimental setups to ensure the reproducibility of results. Mechanotransduction ; Acoustics ; Vibration ; Physics ; Neuroscience ; Communication ; Chemistry ; Psychology Ultrasound and Cavitation Phenomena ; Cellular Mechanics and Interactions ; Connexins and lens biology
Authors: Tony Z. Scott | Mohammad Movassaghi
Source: Journal of the American Chemical Society (article, 2024-08-12)
Field: Chemistry — Organic Chemistry

Unified, Biosynthesis-Inspired, Completely Stereocontrolled Total Synthesis of All Highest-Order [n + 1] Oligocyclotryptamine Alkaloids We describe the unified enantioselective total synthesis of the polycyclotryptamine natural products (+)-quadrigemine H, (+)-isopsychotridine C, (+)-oleoidine, and (+)-caledonine. Inspired by our hypothesis for the biogenesis of these alkaloids via an iterative concatenative addition of homochiral cyclotryptamines to a <i>meso</i>-chimonanthine headcap, we leverage the modular, diazene-directed assembly of stereodefined cyclotryptamines to introduce successive C3a-C7' quaternary stereocenters on a heterodimeric <i>meso</i>-chimonanthine surrogate with full stereochemical control at each quaternary linkage. We developed a new strategy for iterative aryl-alkyl diazene synthesis using increasingly complex oligomeric hydrazide nucleophiles and a bifunctional cyclotryptamine bearing a C3a leaving group and a pendant C7 pronucleophile. The utility of this strategy is demonstrated by the first total synthesis of heptamer (+)-caledonine and hexamer (+)-oleoidine. Enabled by our completely stereoselective total syntheses and expanded characterization data sets, we provide the first complete stereochemical assignment of pentamer (+)-isopsychotridine C, provide evidence that it is identical to the alkaloid known as (+)-isopsychotridine B, and report that tetramer (+)-quadrigemine H is identical to the alkaloid called (+)-quadrigemine I, resolving longstanding questions about the structures of the highest-order [n + 1] oligocyclotryptamine alkaloids. Chemistry ; Total synthesis ; Biosynthesis ; Order (exchange) ; Stereochemistry ; Organic chemistry ; Enzyme Chemical synthesis and alkaloids ; Alkaloids: synthesis and pharmacology ; Advanced Synthetic Organic Chemistry
Authors: Glenn K. K. Clothier | Thiago R. Guimarães | Steven Thompson | Shaun C. Howard | Benjamin W. Muir | Graeme Moad | Per B. Zetterlund
Source: Angewandte Chemie International Edition (article, 2024-02-24)
Field: Chemistry — Organic Chemistry

Streamlining the Generation of Advanced Polymer Materials Through the Marriage of Automation and Multiblock Copolymer Synthesis in Emulsion Synthetic polymers are of paramount importance in modern life - an incredibly wide range of polymeric materials possessing an impressive variety of properties have been developed to date. The recent emergence of artificial intelligence and automation presents a great opportunity to significantly speed up discovery and development of the next generation of advanced polymeric materials. We have focused on the high-throughput automated synthesis of multiblock copolymers that comprise three or more distinct polymer segments of different monomer composition bonded in linear sequence. The present work has exploited automation to prepare high molar mass multiblock copolymers (typically>100,000 g mol<sup>-1</sup>) using reversible addition-fragmentation chain transfer (RAFT) polymerization in aqueous emulsion. A variety of original multiblock copolymers have been synthesised via a Chemspeed robot, exemplified by a multiblock copolymer comprising thirteen constituent blocks. Moreover, libraries of copolymers of randomized monomer compositions (acrylates, acrylamides, methacrylates, and styrenes), block orders, and block lengths were also generated, thereby demonstrating the robustness of our synthetic approach. One multiblock copolymer contained all four monomer families listed in the pool, which is unprecedented in the literature. The present work demonstrates that automation has the power to render complex and laborious syntheses of such unprecedented materials not just possible, but facile and straightforward, thus representing the way forward to the next generation of complex macromolecular architectures. Copolymer ; Emulsion ; Polymer ; Polymer science ; Materials science ; Chemical engineering ; Polymer chemistry ; Engineering ; Composite material Advanced Polymer Synthesis and Characterization ; Innovative Microfluidic and Catalytic Techniques Innovation ; Block Copolymer Self-Assembly
Authors: Milad Masrouri | Kamalendu Paul | Zhao Qin
Source: Extreme Mechanics Letters (article, 2024-09-10)
Field: Materials Science — Materials Chemistry

Generative AI model trained by molecular dynamics for rapid mechanical design of architected graphene Graphene ; Generative grammar ; Molecular dynamics ; Dynamics (music) ; Generative model ; Nanotechnology ; Computer science ; Artificial intelligence ; Materials science ; Engineering ; Physics ; Chemistry ; Computational chemistry Graphene research and applications ; Machine Learning in Materials Science ; MXene and MAX Phase Materials
Authors: Moustafa A. Darwish | M.M. Salem | Hesham M.H. Zakaly | Walaa Abd‐Elaziem | M. M. Abou Halaka | Mohanad S. Eid | Eman N. Serag | M. Khalid Hossain | O. M. Hemeda | H. M. Badran | Ahmed Elmekawy
Source: Applied Physics A (article, 2024-04-27)
Field: Materials Science — Materials Chemistry

Perovskite ceramics: the impact of lanthanum doping on the structural, radiation shielding and vibrational characteristics of lead titanate Lanthanum ; Electromagnetic shielding ; Perovskite (structure) ; Materials science ; Ceramic ; Doping ; Fourier transform infrared spectroscopy ; Analytical Chemistry (journal) ; Optics ; Optoelectronics ; Crystallography ; Composite material ; Chemistry ; Physics ; Inorganic chemistry Radiation Shielding Materials Analysis ; Nuclear materials and radiation effects ; X-ray Diffraction in Crystallography
Authors: Omid Nejati | Gülşah Torkay | Ayça Girgin | Buse Tuğba Zaman | Remzi Okan Akar | Betül Giray | Engin Ulukaya | Sezgin Bakırdere | Ayça Bal‐Öztürk
Source: Chemical Papers (article, 2024-11-11)
Field: Materials Science — Materials Chemistry

Biocompatible silver nanoparticles from apricot kernel skin: a green synthesis approach to antibacterial and antiangiogenic therapies Silver nanoparticle ; Zeta potential ; Dispersity ; Chemistry ; Nuclear chemistry ; Antibacterial activity ; Chorioallantoic membrane ; DPPH ; Nanotechnology ; Nanoparticle ; Antioxidant ; Materials science ; Biochemistry ; Organic chemistry ; In vitro ; Bacteria ; Biology Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection
Authors: Shih-Hung Cheng | Ting-I Kuo | Er-Feng Hsieh | Wen–Jeng Hsueh
Source: Journal of Alloys and Compounds (article, 2024-11-10)
Field: Materials Science — Materials Chemistry

Gate-controllable two-dimensional transition metal dichalcogenides for spintronic memory Spintronics ; Materials science ; Transition metal ; Condensed matter physics ; Nanotechnology ; Optoelectronics ; Ferromagnetism ; Physics ; Chemistry 2D Materials and Applications ; Advanced Memory and Neural Computing ; Perovskite Materials and Applications
Authors: Sushree Jagriti Sahoo | Qimen Xu | X. L. Lei | Daniel Staros | Gopal R. Iyer | Brenda M. Rubenstein | Phanish Suryanarayana | Andrew J. Medford
Source: ChemPhysChem (article, 2024-02-29)
Field: Materials Science — Materials Chemistry

Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals are available, but nearly all are based on the hierarchy of inputs commonly referred to as "Jacob's ladder." This paper introduces an approach to construct XC functionals with inputs from convolutions of arbitrary kernels with the electron density, providing a route to move beyond Jacob's ladder. We derive the variational derivative of these functionals, showing consistency with the generalized gradient approximation (GGA), and provide equations for variational derivatives based on multipole features from convolutional kernels. A proof-of-concept functional, PBEq, which generalizes the PBE <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:semantics><mml:mi>α</mml:mi> <mml:annotation>${\alpha }$</mml:annotation> </mml:semantics> </mml:math> framework with <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:semantics><mml:mi>α</mml:mi> <mml:annotation>${\alpha }$</mml:annotation> </mml:semantics> </mml:math> being a spatially-resolved function of the monopole of the electron density, is presented and implemented. It allows a single functional to use different GGAs at different spatial points in a system, while obeying PBE constraints. Analysis of the results underlines the importance of error cancellation and the XC potential in data-driven functional design. After testing on small molecules, bulk metals, and surface catalysts, the results indicate that this approach is a promising route to simultaneously optimize multiple properties of interest. Density functional theory ; Multipole expansion ; Orbital-free density functional theory ; Consistency (knowledge bases) ; Functional derivative ; Electron density ; Derivative (finance) ; Surface (topology) ; Computational chemistry ; Hybrid functional ; Mathematics ; Applied mathematics ; Chemistry ; Statistical physics ; Electron ; Quantum mechanics ; Physics ; Discrete mathematics Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Surface Chemistry and Catalysis
Authors: Minghui Liu | Junhua Kuang | Xiaocang Han | Youxing Liu | Wenqiang Gao | Shengcong Shang | Xinyu Wang | Jiaxin Hong | Bo Guan | Xiaoxu Zhao | Yunlong Guo | Jichen Dong | Zhiyuan Zhao | Yan Zhao | Chuan Liu | Yunqi Liu | Jianyi Chen
Source: Nature Communications (article, 2024-12-02)
Field: Materials Science — Materials Chemistry

Diffusion limited synthesis of wafer-scale covalent organic framework films for adaptative visual device Synthesizing high-crystalline covalent organic framework films is highly desired to advance their applications in two-dimensional optoelectronics, but it remains a great challenge. Here, we report a diffusion-limited synthesis strategy for wafer-scale uniform covalent organic framework films, in which pre-deposited 4,4',4″,4‴-(1,3,6,8-Tetrakis(4-aminophenyl) pyrene is encapsulated on substrate surface with a layer of covalent organic framework prepolymer. The polymer not only prevents the dissolution of precursor, but limits the reaction with terephthalaldehyde dissolved in solution, thereby regulating the polymerization process. The size depends on growth substrates, and 4-inch films have been synthesized on silicon chips. Their structure, thickness, patterning and crystallization degree can be controlled by adjusting building blocks and polymerization chemistries, and molybdenum disulfide have been used as substrates to construct vertical heterostructure. The measurements reveal that using covalent organic framework as a photosensitive layer, the heterojunction displays enhanced photoelectric performance, which can be used to simulate the adaptative function of visual system. Materials science ; Covalent bond ; Wafer ; Covalent organic framework ; Polymerization ; Polymer ; Crystallization ; Chemical engineering ; Prepolymer ; Heterojunction ; Nanotechnology ; Chemistry ; Organic chemistry ; Optoelectronics ; Composite material Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Luminescence and Fluorescent Materials
Authors: Jianhua Zhang | Dianmei Song | Yi‐Ge Zhou
Source: The Analyst (article, 2024-01-01)
Field: Chemistry — Electrochemistry

Impact electrochemistry for biosensing: advances and future directions Impact electrochemistry allows for the investigation of the properties of single entities, ranging from nanoparticles (NPs) to soft bio-particles. It has introduced a novel dimension in the field of biological analysis, enhancing researchers' ability to comprehend biological heterogeneity and offering a new avenue for developing novel diagnostic devices for quantifying biological analytes. This review aims to summarize the recent advancements in impact electrochemistry-based biosensing over the past two to three years and provide insights into the future directions of this field. Biosensor ; Nanotechnology ; Computer science ; Biochemical engineering ; Engineering ; Materials science Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Lisandra de Castro Alves | Miguel A. Cerqueira | Manuel A. González‐Gómez | Pelayo García‐Acevedo | Ángela Arnosa Prieto | Yolanda Piñeiro | Lorenzo Pastrana | J. Rivas
Source: Food Packaging and Shelf Life (article, 2024-03-01)
Field: Materials Science — Biomaterials

Innovative films by embedding magnetic nanoparticles in cellulose acetate Magnetic nanoparticles (MNPs) with different magnetic, physical, and chemical properties can be used to develop magnetic tags, offering a unique traceability capability that can then be used to improve products’ safety. In this work, synthesized MNPs were incorporated into a cellulose acetate (CA) matrix and characterized in their pristine form and when incorporated in the films. Results show that MNPs are different in composition, morphology, size, and magnetic response. Afterwards, iron carbide (Fe5C2), hexagonal-shaped (Fe3O4 @OA) and multicore magnetite (m-Fe3O4) nanoparticles (NPs) were embedded within the CA matrix showing and good distribution in the films’ matrix. Nevertheless, magnetic films with 0.1 wt% of Fe5C2 NPs (FM1), and m-Fe3O4 NPs (FM4) offered a more uniform dispersion of the NPs over the CA matrix. Incorporating MNPs does not affect the films' mechanical properties and water sensitivity. Nevertheless, the optical properties of the films were affected with high impact for the films with m-Fe3O4 NPs. Particularly for magnetic tagging, the CA films displayed similar magnetic responses to their respective bulk NPs, showing their potential as anti-counterfeiting tags for food packaging applications. Materials science ; Magnetic nanoparticles ; Nanoparticle ; Chemical engineering ; Magnetite ; Cellulose ; Nanotechnology ; Matrix (chemical analysis) ; Superparamagnetism ; Composite material ; Magnetization ; Magnetic field ; Metallurgy Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies ; Electromagnetic wave absorption materials
Authors: Yin Zhang | Peter E. VanNatta | Junyu Ren | Shengqian Ma
Source: CCS Chemistry (article, 2024-02-23)
Field: Chemistry — Inorganic Chemistry

Metal–Organic Frameworks Housing Active Molecules as Bioinspired Catalysts This article asserts that the development of synthetic heterogeneous catalyst analogs, which may not only mimic enzymes to reproduce or even surpass their performance but also bypass their intrinsic limitations, is thus, desirable and has been extensively studied in the context of porous materials. The authors summarize the last 5 years of progress exploiting MOFs housing active molecules for substantial catalysis applications, including asymmetric reactions, CO2 conversion (reduction, cycloaddition), biocatalytic H2O2/dye degradation, and so on, and discuss challenges and opportunities in the prospective exploration of these systems towards enzyme mimicry and new-to-nature catalysis. Catalysis ; Nanotechnology ; Metal-organic framework ; Organic molecules ; Materials science ; Molecule ; Metal ; Chemistry ; Adsorption ; Organic chemistry ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics