jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Umer Sherefedin | Abebe Belay | Kusse Gudishe | Alemu Kebede | Alemayehu Getahun Kumela | Tadesse Lemma Wakjira | Semahegn Asemare | T. Gurumurthi | Dereje Gelanu
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Investigating the effects of solvent polarity and temperature on the molecular, photophysical, and thermodynamic properties of sinapic acid using DFT and TDDFT Sinapic acid (SA) is widely used in cosmetics, foods, and pharmaceuticals due to its antioxidant, anti-inflammatory, neuroprotective, antimicrobial, antifungal, anticancer, and cardioprotective properties. However, environmental factors such as solvent polarity and temperature can influence its biological activity. This work determined how solvent polarity and temperature affected the molecular, photophysical, and thermodynamic properties of SA in gas and various solvents using semi-empirical (MP6), Hartree-Fock (HF) with the B3LYP method and a 6-311++G(d,p) basis set, and density functional theory (DFT) with various basis sets, such as 3TO-3G*, 3-21G+, 6-31G++G(d,p), 6-311++G(d,p), aug-CC-PVDZ, LanL2DZ, SDD, and DGD2VP. The results indicated that solvent polarity influences molecular and spectroscopic properties, such as bond angles, dihedral angles, bond lengths, FTIR spectra, solvation energy, dipole moments, HOMO-LUMO band gaps, chemical reactivity, and thermodynamic properties, resulting from interactions between the drug and solvent molecules. The findings suggested that increasing the temperature within the range of 100 to 1000 Kelvin leads to an increase in heat capacity, enthalpy, and entropy due to molecular vibrations, ultimately causing degradation and instability in SA. Furthermore, the results showed that SA underwent a redshift in the absorption peak (from 320.18 to 356.26 nm) and a shift in the fluorescence peak (from 381 to 429 nm) in the solvent phase compared to those in the gas phase. Overall, this study provides background knowledge on how solvent polarity and temperature affect the properties of SA molecules. Time-dependent density functional theory ; Polarity (international relations) ; Solvent polarity ; Solvent ; Chemistry ; Solvent effects ; Computational chemistry ; Photochemistry ; Density functional theory ; Thermodynamics ; Organic chemistry ; Physics Free Radicals and Antioxidants ; Photochemistry and Electron Transfer Studies ; Molecular spectroscopy and chirality
Authors: Jian Xu | Aidan Maxwell | Zhaoning Song | Abdulaziz S. R. Bati | Hao Chen | Chongwen Li | So Min Park | Yanfa Yan | Bin Chen | Edward H. Sargent
Source: Nature Communications (article, 2024-03-06)
Field: Materials Science — Materials Chemistry

The dynamic adsorption affinity of ligands is a surrogate for the passivation of surface defects Surface defects in semiconducting materials, though they have been widely studied, remain a prominent source of loss in optoelectronic devices; here we sought a new angle of approach, looking into the dynamic roles played by surface defects under atmospheric stressors and their chemical passivants in the lifetime of optoelectronic materials. We find that surface defects possess properties distinct from those of bulk defects. ab initio molecular dynamics simulations reveal a previously overlooked reversible degradation mechanism mediated by hydrogen vacancies. We find that dynamic surface adsorption affinity (DAA) relative to surface treatment ligands is a surrogate for passivation efficacy, a more strongly-correlated feature than is the static binding strength emphasized in prior reports. This guides us to design targeted passivator ligands with high molecular polarity: for example, 4-aminobutylphosphonic acid exhibits strong DAA and provides defect passivation applicable to a range of perovskite compositions, including suppressed hydrogen vacancy formation, enhanced photovoltaic performances and operational stability in perovskite solar cells. Passivation ; Adsorption ; Materials science ; Chemistry ; Chemical engineering ; Nanotechnology ; Biophysics ; Layer (electronics) ; Biology ; Physical chemistry ZnO doping and properties ; Electronic and Structural Properties of Oxides ; Polymer Surface Interaction Studies
Authors: Brandon A. Wright | Alessio Regni | Nattawadee Chaisan | Richmond Sarpong
Source: Journal of the American Chemical Society (article, 2024-01-11)
Field: Chemistry — Organic Chemistry

Navigating Excess Complexity: Total Synthesis of Daphenylline Retrosynthetic analysis is a framework for designing synthetic routes to complex molecules that generally prioritizes disconnections which reduce molecular complexity. However, strict adherence to this principle can overlook pathways involving highly complex intermediates that can be easily prepared through powerful bond-forming transformations. Herein, we demonstrate this tactic of generating excess complexity, followed by strategic bond-cleavage, as a highly effective approach for the 11-step total synthesis of the <i>Daphniphyllum</i> alkaloid daphenylline. To implement this strategy, we accessed a bicyclo[4.1.0]heptane core through a dearomative Buchner cycloaddition, which enabled construction of the seven-membered ring after C-C bond cleavage. Installation of the synthetically challenging quaternary stereocenter methyl group was achieved through a thia-Paternò-Büchi [2 + 2] photocycloaddition followed by stereospecific thietane reduction, further illustrating how building excess complexity can enable desired synthetic outcomes after strategic bond-breaking events. This strategy leveraging bond cleavage transformations should serve as a complement to traditional bond-forming, complexity-generating synthetic strategies. Chemistry ; Stereocenter ; Retrosynthetic analysis ; Cycloaddition ; Total synthesis ; Bond cleavage ; Combinatorial chemistry ; Cleavage (geology) ; Single bond ; Stereochemistry ; Enantioselective synthesis ; Organic chemistry ; Catalysis ; Group (periodic table) Advanced Synthetic Organic Chemistry ; Chemical synthesis and alkaloids ; Asymmetric Synthesis and Catalysis
Authors: Qingmeng Li | Rongchang Xing | Linshan Li | Haodong Yao | Liyuan Wu | Lina Zhao
Source: Artificial Intelligence Chemistry (article, 2024-01-10)
Field: Materials Science — Materials Chemistry

Synchrotron radiation data-driven artificial intelligence approaches in materials discovery Synchrotron radiation technology provides high-resolution and high-sensitivity information for many fields such as material science, life science, and energy research. Synchrotron radiation data-driven methods have significantly accelerated the development of materials discovery and analysis. However, synchrotron radiation data is complex and large, requiring artificial intelligence for analysis. Artificial intelligence can efficiently process complex high-dimensional data, automate the analysis process, discover hidden patterns and associations, and build predictive models. This review provides an overview of the application and development of combining synchrotron radiation data-driven methods with artificial intelligence in the field of materials discovery. The application of the method in science is still limited by the problems of large and complex synchrotron radiation data, valuable experimental machine time, and uninterpretable artificial intelligence models. To address these problems, this review correspondingly proposes solutions for synchrotron radiation artificial intelligence data banks, standardized experiment records systems, and interpretable artificial intelligence predictive models. Synchrotron radiation ; Computer science ; Process (computing) ; Artificial intelligence ; Field (mathematics) ; Big data ; Synchrotron ; Data science ; Data mining ; Physics ; Optics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Enzyme Structure and Function
Authors: Emily F. Ruff | Jeanne L. Franz | Joseph K. West
Source: Journal of Chemical Education (article, 2024-07-23)
Field: Materials Science — Materials Chemistry

Using ChatGPT for Method Development and Green Chemistry Education in Upper-Level Laboratory Courses Large language models (LLMs) such as ChatGPT are being used for outlining, writing assistance, and higher-level research tasks in many areas of science. The purpose of the work described here was to assess ChatGPT version 3.5’s ability to help upper-level Analytical and Inorganic Chemistry students find methods and green modifications to use in laboratory proposals. Some students found that ChatGPT provided a helpful starting point, but it mostly gave vague and erroneous responses when asked to provide upper-level methods in these areas, particularly in green chemistry. Few ChatGPT suggestions were useful for students’ proposals. Students usually used reasonable prompts, and they often evaluated ChatGPT outputs correctly; however, most students reported they were not confident using its responses. Some lacked confidence in ChatGPT outputs because it rarely provided references, and some said they preferred formal literature searching. Despite ChatGPT’s deficiencies in producing usable methods, we found evidence that these were valuable exercises for helping students think critically about procedures and artificial intelligence (AI) outputs. An accompanying anonymous survey suggested that student opinions of ChatGPT and AI technologies varied depending on what they had used them for. Based on this work, we offer suggestions for other instructors who wish to design similar method development assignments that incorporate LLMs. USable ; Mathematics education ; Point (geometry) ; Work (physics) ; Computer science ; Psychology ; Chemistry ; Mathematics ; Engineering ; Multimedia Machine Learning in Materials Science ; E-Learning and Knowledge Management ; Online Learning and Analytics
Authors: Diana Estévez | Faxiang Qin
Source: Carbon (article, 2024-11-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-performance carbonaceous absorbers: From heterogeneous absorbents to data-driven metamaterials Metamaterial ; Materials science ; Composite material ; Optoelectronics Electromagnetic wave absorption materials ; Polymer Nanocomposites and Properties ; Dielectric materials and actuators
Authors: Qinglei Xing | X XU | Haoqian Li | Zheng Cui | Binrui Chu | Nihao Xie | Ziying Wang | Peng Bai | Xianghai Guo | Jiafei Lyu
Source: Molecules (review, 2024-08-16)
Field: Chemistry — Inorganic Chemistry

Fabrication Methods of Continuous Pure Metal–Organic Framework Membranes and Films: A Review Metal-organic frameworks (MOFs) have drawn intensive attention as a class of highly porous, crystalline materials with significant potential in various applications due to their tunable porosity, large internal surface areas, and high crystallinity. This paper comprehensively reviews the fabrication methods of pure MOF membranes and films, including in situ solvothermal synthesis, secondary growth, electrochemical deposition, counter diffusion growth, liquid phase epitaxy and solvent-free synthesis in the category of different MOF families with specific metal species, including Zn-based, Cu-based, Zr-based, Al-based, Ni-based, and Ti-based MOFs. Fabrication ; Membrane ; Nanotechnology ; Materials science ; Metal-organic framework ; Chemical engineering ; Chemistry ; Engineering ; Organic chemistry ; Adsorption ; Medicine Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Advancements in Battery Materials
Authors: Bahar Bankoğlu Yola | Neslihan Özdemir | Mehmet Lütfi Yola
Source: Biosensors (review, 2024-11-25)
Field: Chemistry — Analytical Chemistry

A Review Study on Molecularly Imprinting Surface Plasmon Resonance Sensors for Food Analysis Surface plasmon resonance (SPR) sensors have emerged as a powerful tool in biosensing applications due to their ability to provide sensitive and real-time detection of chemical and biological analytes. This review focuses on the development and application of molecularly imprinted polymer (MIP)-based SPR sensors for food analysis. By combining the high selectivity of molecular imprinting techniques with the sensitivity of SPR, these sensors offer significant advantages in detecting food contaminants and other target molecules. The article covers the basic principles of SPR, the role of MIPs in sensor specificity, recent advancements in this sensor development, and food applications. Furthermore, the potential for these sensors to contribute to food safety and quality control was explored, showcasing their adaptability to complex food matrices. The review concluded the future directions and challenges of SPR-MIP sensors in food analysis, emphasizing their promise in achieving high-throughput, cost-effective, and portable sensing solutions. Molecularly imprinted polymer ; Surface plasmon resonance ; Nanotechnology ; Molecular imprinting ; Biosensor ; Analyte ; Chemical sensor ; Computer science ; Materials science ; Chemistry ; Selectivity ; Nanoparticle ; Chromatography Analytical chemistry methods development ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques
Authors: Wenzhe Zhang | Chenglong Zou | Qizhu Pan | Guixin Hu | Hui‐Hong Shi | Yi Zhang | Xi-Yang He | Yiheng He
Source: Advanced Functional Materials (article, 2024-03-26)
Field: Materials Science — Polymers and Plastics

A Triple Shape Memory Material of Trans‐Polyisoprene/Polycaprolactone with Customizable Response Temperature Controlled by Crosslinking Density Abstract Body‐temperature responsive shape memory polymers (SMPs) attract a lot of attention with the application in biomedicine. Multiple SMPs regulate the response temperature through the proportion of their stationary and reversible phases by changing the molecular weight of the polymer or the components of the composite. Herein, a crosslinking reaction of trans‐polyisoprene (TPI) and polycaprolactone (PCL) initiated by benzoyl peroxide gave a SMP of TPI/PCL, whose shape memory property is realized by stage‐division crystallization zone. Under the fixed ratio of TPI:PCL, the crystallization performance of TPI/PCL is controlled by the crosslinking density. The response temperatures of the components in TPI/PCL are selected for the stage‐division crystallization zone, making excellent shape memory performance at corresponding response temperatures. For the further achievement in controllable response temperature within a certain range, the relationship model between crosslinking density and response temperature is established, obtaining the customizable response temperature ranging 37–55 °C. The presented facile regulation method for response temperature will provide a new idea for the SMPs development. Materials science ; Polycaprolactone ; Shape-memory polymer ; Composite material ; Shape-memory alloy ; Chemical engineering ; Polymer Polymer composites and self-healing ; Silicone and Siloxane Chemistry ; Advanced Sensor and Energy Harvesting Materials
Authors: Khatereh Kashmari | Sagar Patil | Josh Kemppainen | Gowtham Shankara | Gregory M. Odegard
Source: The Journal of Physical Chemistry B (article, 2024-04-22)
Field: Materials Science — Polymers and Plastics

Optimal Molecular Dynamics System Size for Increased Precision and Efficiency for Epoxy Materials Molecular dynamics (MD) simulation is an important tool for predicting thermo-mechanical properties of polymer resins at the nanometer length scale, which is particularly important for efficient computationally driven design of advanced composite materials and structures. Because of the statistical nature of modeling amorphous materials on the nanometer length scale, multiple MD models (replicates) are typically built and simulated for statistical sampling of predicted properties. Larger replicates generally provide higher precision in the predictions but result in higher simulation times. Unfortunately, there is insufficient information in the literature to establish guidelines between MD model size and the resulting precision in predicted thermo-mechanical properties. The objective of this study was to determine the optimal MD model size of epoxy resin to balance efficiency and precision. The results show that an MD model size of 15,000 atoms provides for the fastest simulations without sacrificing precision in the prediction of mass density, elastic properties, strength, and thermal properties of epoxy. The results of this study are important for efficient computational process modeling and integrated computational materials engineering (ICME) for the design of next-generation composite materials for demanding applications. Molecular dynamics ; Epoxy ; Nanometre ; Materials science ; Scale (ratio) ; Sampling (signal processing) ; Amorphous solid ; Composite number ; Design of experiments ; Computer science ; Statistical physics ; Biological system ; Composite material ; Mathematics ; Physics ; Statistics ; Chemistry ; Computational chemistry Polymer crystallization and properties ; Polymer Nanocomposites and Properties ; Epoxy Resin Curing Processes
Authors: Shouying Wu | Wei Zhang | Yumin Yang
Source: Polymers (review, 2024-11-25)
Field: Materials Science — Materials Chemistry

Progress in Flexible and Wearable Lead-Free Polymer Composites for Radiation Protection The rapid development of nuclear technology has brought convenience to medical, industrial, and military fields. However, long-term exposure to a radiation environment with high energy will result in irreversible damage, especially to human health. Traditional lead-based radiation protection materials are heavy, inflexible, inconvenient for applications, and could lead to toxicity hazards and environmental problems. Therefore, it has become a mainstream topic to produce high-performance shielding materials that are lightweight, flexible, and wearable. Polymer composites are less dense and have excellent flexibility and processability, drawing great interest from researchers worldwide. Many attempts have been made to blend functional particles and polymeric matrix to produce flexible and wearable protection composites. This paper presents an extensive overview of the current status of studies on lead-free polymer composites as flexible and wearable protection materials. First, novel functional particles and polymer matrices are discussed, and recent results with potential applications are summarised. In addition, novel strategies for preparing polymeric shielding materials and their respective radiation shielding properties are analyzed. Finally, directions for developing lead-free polymeric shielding materials are indicated, and it is beneficial to provide additional references for obtaining flexible, lightweight, and high-performance wearable shielding materials. Electromagnetic shielding ; Materials science ; Flexibility (engineering) ; Wearable computer ; Composite material ; Lead (geology) ; Wearable technology ; Mechanical engineering ; Nanotechnology ; Computer science ; Engineering ; Embedded system Radiation Shielding Materials Analysis ; Polymer Nanocomposite Synthesis and Irradiation ; Luminescence Properties of Advanced Materials
Authors: Sri Harsha Boppana | L. V. Simhachalam Kutikuppala | Sushil Sharma | C Madhavrao | Gaurav Rangari | Arup Kumar Misra | Venkataramana Kandi | Snehasish Mishra | Puneet Kumar Singh | Ali A. Rabaan | Ranjan K. Mohapatra | Md. Kudrat‐E‐Zahan
Source: Health Science Reports (review, 2024-04-01)
Field: Materials Science — Biomaterials

Current approaches in smart nano‐inspired drug delivery: A narrative review Development of drug delivery systems that can get beyond various physiological and clinical barriers, as observed in conventionally administered chemotherapeutics, has been possible through recent advancements. Using multifunctional targeting methodologies, smart drug delivery tries to localize therapy to the target location, reduces cytotoxicity, and improves the therapeutic index. Rapid advancements in research and development in smart drug delivery provide wider and more promising avenues to guarantee a better healthcare system, improve patient outcomes, and achieve higher levels of effective medical interventions like personalized medicine. Drug delivery ; Drug ; Medicine ; Targeted drug delivery ; Pharmacology ; Computer science ; Nanotechnology Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Xiaoqiong Zhang | Xiaojuan Zhang | Tuying Yong | Lu Gan | Xiangliang Yang
Source: EBioMedicine (article, 2024-06-13)
Field: Materials Science — Biomaterials

Boosting antitumor efficacy of nanoparticles by modulating tumor mechanical microenvironment Nanoparticles have shown great potential for tumor targeting delivery via enhanced permeability and retention effect. However, the tumor mechanical microenvironment, characterized by dense extracellular matrix (ECM), high tumor stiffness and solid stress, leads to only 0.7% of administered dose accumulating in solid tumors and even fewer (∼0.0014%) reaching tumor cells, limiting the therapeutic efficacy of nanoparticles. Furthermore, the tumor mechanical microenvironment can regulate tumor cell stemness, promote tumor invasion, metastasis and reduce treatment efficacy. In this review, methods detecting the mechanical are introduced. Strategies for modulating the mechanical microenvironment including elimination of dense ECM by physical, chemical and biological methods, disruption of ECM formation, depletion or inhibition of cancer-associated fibroblasts, are then summarized. Finally, prospects and challenges for further clinical applications of mechano-modulating strategies to enhance the therapeutic efficacy of nanomedicines are discussed. This review may provide guidance for the rational design and application of nanoparticles in clinical settings. Tumor microenvironment ; Cancer research ; Boosting (machine learning) ; Nanoparticle ; Chemistry ; Medicine ; Computational biology ; Biology ; Nanotechnology ; Tumor cells ; Materials science ; Computer science Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Cellular Mechanics and Interactions