jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alessandra Giordano | Anna Chiara Provenza | Giorgio Reverchon | Lucia Baldino | Ernesto Reverchon
Source: Pharmaceutics (review, 2024-09-01)
Field: Materials Science — Biomaterials

Lipid-Based Nanocarriers: Bridging Diagnosis and Cancer Therapy Theranostics is a growing field that matches diagnostics and therapeutics. In this approach, drugs and techniques are uniquely coupled to diagnose and treat medical conditions synergically or sequentially. By integrating diagnostic and treatment functions in a single platform, the aim of theranostics is to improve precision medicine by tailoring treatments based on real-time information. In this context, lipid-based nanocarriers have attracted great scientific attention due to their biodegradability, biocompatibility, and targeting capabilities. The present review highlights the latest research advances in the field of lipid-based nanocarriers for cancer theranostics, exploring several ways of improving in vivo performance and addressing associated challenges. These nanocarriers have significant potential to create new perspectives in the field of nanomedicine and offer promise for a significant step towards more personalized and precise medicine, reducing side effects and improving clinical outcomes for patients. This review also presents the actual barriers to and the possible challenges in the use of nanoparticles in the theranostic field, such as regulatory hurdles, high costs, and technological integration. Addressing these issues through a multidisciplinary and collaborative approach among institutions could be essential for advancing lipid nanocarriers in the theranostic field. Such collaborations can leverage diverse expertise and resources, fostering innovation and overcoming the complex challenges associated with clinical translation. This approach will be crucial for realizing the full potential of lipid-based nanocarriers in precision medicine. Nanocarriers ; Nanomedicine ; Leverage (statistics) ; Context (archaeology) ; Nanotechnology ; Multidisciplinary approach ; Computer science ; Medicine ; Drug delivery ; Materials science ; Artificial intelligence ; Political science ; Nanoparticle Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Biosensors and Analytical Detection
Authors: K. David Wegner | Ute Resch‐Genger
Source: Analytical and Bioanalytical Chemistry (article, 2024-03-13)
Field: Materials Science — Materials Chemistry

The 2023 Nobel Prize in Chemistry: Quantum dots The 2023 Nobel Prize in Chemistry was awarded to Aleksey I. Ekimov (prize share 1/3), Louis E. Brus (prize share 1/3), and Moungi G. Bawendi (prize share 1/3) for groundbreaking inventions in the field of nanotechnology, i.e., for the discovery and synthesis of semiconductor nanocrystals, also termed quantum dots, that exhibit size-dependent physicochemical properties enabled by quantum size effects. This feature article summarizes the main milestones of the discoveries and developments of quantum dots that paved the road to their versatile applications in solid-state lighting, display technology, energy conversion, medical diagnostics, bioimaging, and image-guided surgery. Nanotechnology ; Quantum dot ; Solid-state ; Chemistry ; Engineering physics ; Engineering ; Materials science Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications ; Chalcogenide Semiconductor Thin Films
Authors: Binjun Liang | Pingxin Zhu | Jihan Gu | Weiquan Yuan | Bin Xiao | Haixiang Hu | Mingjun Rao
Source: Molecules (review, 2024-07-27)
Field: Materials Science — Materials Chemistry

Advancing Adsorption and Separation with Modified SBA-15: A Comprehensive Review and Future Perspectives Mesoporous silica SBA-15 has emerged as a promising adsorbent and separation material due to its unique structural and physicochemical properties. To further enhance its performance, various surface modification strategies, including metal oxide and noble metal incorporation for improved catalytic activity and stability, organic functionalization with amino and thiol groups for enhanced adsorption capacity and selectivity, and inorganic-organic composite modification for synergistic effects, have been extensively explored. This review provides a comprehensive overview of the recent advances in the surface modification of SBA-15 for adsorption and separation applications. The synthesis methods, structural properties, and advantages of SBA-15 are discussed, followed by a detailed analysis of the different modification strategies and their structure-performance relationships. The adsorption and separation performance of functionalized SBA-15 materials in the removal of organic pollutants, heavy metal ions, gases, and biomolecules, as well as in chromatographic and solid-liquid separation, is critically evaluated. Despite the significant progress, challenges and opportunities for future research are identified, including the development of low-cost and sustainable synthesis routes, rational design of SBA-15-based materials with tailored properties, and integration into practical applications. This review aims to guide future research efforts in developing advanced SBA-15-based materials for sustainable environmental and industrial applications, with an emphasis on green and scalable modification strategies. Surface modification ; Adsorption ; Mesoporous silica ; Materials science ; Nanotechnology ; Rational design ; Biomolecule ; Mesoporous material ; Chemical engineering ; Catalysis ; Chemistry ; Organic chemistry ; Engineering Mesoporous Materials and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Lukas Lückemeier | Thijs De Vos | Lisa Schlichter | Christian Gutheil | Constantin G. Daniliuc | Frank Glorius
Source: Journal of the American Chemical Society (article, 2024-02-20)
Field: Chemistry — Inorganic Chemistry

Chemoselective Heterogeneous Hydrogenation of Sulfur Containing Quinolines under Mild Conditions Sulfur, alongside oxygen and nitrogen, holds a prominent position as one of the key heteroatoms in nature and medicinal chemistry. Its significance stems from its ability to adopt different oxidation states, rendering it valuable as both a polarity handle and a hydrogen bond donor/acceptor. Nevertheless, the poisonous nature of its free electron pairs makes sulfur containing substrates inaccessible for many catalytic protocols. Strong and (at low temperatures) irreversible chemisorption to the catalyst's surface is in particular detrimental for heterogeneous catalysts, possessing only few catalytically active sites. Herein, we present a novel heterogeneous Ru-S catalyst that tolerates multiple sulfur functionalities, including thioethers, thiophenes, sulfoxides, sulfones, sulfonamides, and sulfoximines, in the hydrogenation of quinolines. The utility of the products was further demonstrated by subsequent diversifications of the sulfur functionalities. Chemistry ; Sulfur ; Organic chemistry ; Chemoselectivity ; Combinatorial chemistry ; Catalysis Asymmetric Hydrogenation and Catalysis ; Sulfur-Based Synthesis Techniques ; Chemical Synthesis and Reactions
Authors: Qian Wang | Jianbo Jin | Zhongxuan Wang | Shenqiang Ren | Qingyu Ye | Yixuan Dou | Sunhao Liu | Amanda J. Morris | Carla Slebodnick | Lina Quan
Source: Journal of the American Chemical Society (article, 2024-02-23)
Field: Chemistry — Inorganic Chemistry

Supramolecular Metal Halide Complexes for High-Temperature Nonlinear Optical Switches Nonlinear optical (NLO) switching materials, which exhibit reversible intensity modulation in response to thermal stimuli, have found extensive applications across diverse fields including sensing, photoelectronics, and photonic applications. While significant progress has been made in solid-state NLO switching materials, these materials typically showcase their highest NLO performance near room temperature. However, this performance drastically deteriorates upon heating, primarily due to the phase transition undergone by the materials from noncentrosymmetric to centrosymmetric phase. Here, we introduce a new class of NLO switching materials, solid-state supramolecular compounds 18-Crown-6 ether@Cu<sub>2</sub>Cl<sub>4</sub>·4H<sub>2</sub>O (<b>1·4H</b><sub><b>2</b></sub><b>O</b>), exhibiting reversible and stable NLO switching when subjected to near-infrared (NIR) photoexcitation and/or thermal stimuli. The reversible crystal structure in response to external stimuli is attributed to the presence of a weakly coordinated bridging water molecule facilitated by hydrogen bonding/chelation interactions between the metal halide and crown-ether supramolecules. We observed an exceptionally high second-harmonic generation (SHG) signal under continuous photoexcitation, even at temperatures exceeding 110 °C. In addition, the bridging water molecules within the complex can be released and recaptured in a fully reversible manner, all without requiring excessive energy input. This feature allows for precise control of SHG signal activation and deactivation through structural transformations, resulting in a high-contrast off/on ratio, reaching values in the million-fold range. Photoexcitation ; Chemistry ; Supramolecular chemistry ; Molecule ; Halide ; Second-harmonic generation ; Phase transition ; Crown ether ; Chemical physics ; Optoelectronics ; Nanotechnology ; Photochemistry ; Inorganic chemistry ; Optics ; Materials science ; Laser ; Organic chemistry ; Ion ; Atomic physics Crystal structures of chemical compounds ; Organometallic Compounds Synthesis and Characterization ; Nonlinear Optical Materials Research
Authors: Yousen Wu | Jinlong Li | Guozhe Sui | Dong‐Feng Chai | Yue Li | Dongxuan Guo | Dawei Chu | Kun Liang
Source: Carbon Energy (article, 2024-10-01)
Field: Materials Science — Materials Chemistry

Interface and doping engineering of V<sub>2</sub>C‐MXene‐based electrocatalysts for enhanced electrocatalysis of overall water splitting Abstract The restacking and oxidizable nature of vanadium‐based carbon/nitride (V 2 C‐MXene) poses a significant challenge. Herein, tellurium (Te)‐doped V 2 C/V 2 O 3 electrocatalyst is constructed via mild H 2 O 2 oxidation and calcination treatments. Especially, this work rationally exploits the inherent easy oxidation characteristic associated with MXene to alter the interfacial information, thereby obtaining stable self‐generated vanadium‐based heterointerfaces. Meanwhile, the microetching effect of H 2 O 2 creates numerous pores to address the restacking issues. Besides, Te element doping settles the issue of awkward levels of absorption/desorption ability of intermediates. The electrocatalyst obtains an unparalleled hydrogen evolution reaction and oxygen evolution reaction with the overpotential of 83.5 and 279.8 mV at −10 and 10 mA cm −2 , respectively. In addition, the overall water‐splitting device demonstrates a low cell voltage of 1.41 V to obtain 10 mA cm −2 . Overall, the inherent drawbacks of MXene can be turned into benefits based on the planning strategy to create these electrocatalysts with desirable reaction kinetics. Electrocatalyst ; Doping ; Water splitting ; Interface (matter) ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Catalysis ; Electrochemistry ; Optoelectronics ; Engineering ; Electrode ; Physical chemistry ; Photocatalysis ; Composite material MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Siqi Wang | Colin P. McCoy | Peifeng Li | Yining Li | Yinghan Zhao | Gavin P. Andrews | Matthew P. Wylie | Yi Ge
Source: Nanomaterials (review, 2024-07-25)
Field: Materials Science — Materials Chemistry

Carbon Dots in Photodynamic/Photothermal Antimicrobial Therapy Antimicrobial resistance (AMR) presents an escalating global challenge as conventional antibiotic treatments become less effective. In response, photodynamic therapy (PDT) and photothermal therapy (PTT) have emerged as promising alternatives. While rooted in ancient practices, these methods have evolved with modern innovations, particularly through the integration of lasers, refining their efficacy. PDT harnesses photosensitizers to generate reactive oxygen species (ROS), which are detrimental to microbial cells, whereas PTT relies on heat to induce cellular damage. The key to their effectiveness lies in the utilization of photosensitizers, especially when integrated into nano- or micron-scale supports, which amplify ROS production and enhance antimicrobial activity. Over the last decade, carbon dots (CDs) have emerged as a highly promising nanomaterial, attracting increasing attention owing to their distinctive properties and versatile applications, including PDT and PTT. They can not only function as photosensitizers, but also synergistically combine with other photosensitizers to enhance overall efficacy. This review explores the recent advancements in CDs, underscoring their significance and potential in reshaping advanced antimicrobial therapeutics. Photothermal therapy ; Photodynamic therapy ; Antimicrobial ; Nanotechnology ; Reactive oxygen species ; Materials science ; Chemistry ; Microbiology ; Biology Carbon and Quantum Dots Applications ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Ying Liu | Ziman Chen | Zheng Wang | Yongqin Lv
Source: Advanced Science (article, 2024-04-04)
Field: Chemistry — Inorganic Chemistry

Boosted Enzyme Activity via Encapsulation within Metal–Organic Frameworks with Pores Matching Enzyme Size and Shape A novel and versatile approach called "physical imprinting" is introduced to modulate enzyme conformation using mesoporous materials, addressing challenges in achieving improved enzyme activity and stability. Metal-organic frameworks with tailored mesopores, precisely matching enzyme size and shape, are synthesized. Remarkably, enzymes encapsulated within these customized mesopores exhibit over 1670% relative activity compared to free enzymes, maintaining outstanding efficiency even under harsh conditions such as heat, exposure to organic solvents, wide-ranging pH extremes from acidic to alkaline, and exposure to a digestion cocktail. After 18 consecutive cycles of use, the immobilized enzymes retain 80% of their initial activity. Additionally, the encapsulated enzymes exhibit a substantial increase in catalytic efficiency, with a 14.1-fold enhancement in k<sub>cat</sub>/K<sub>M</sub> compared to native enzymes. This enhancement is among the highest reported for immobilized enzymes. The improved enzyme activity and stability are corroborated by solid-state UV-vis, electron paramagnetic resonance, Fourier-transform infrared spectroscopy, and solid-state NMR spectroscopy. The findings not only offer valuable insights into the crucial role of size and shape complementarity within confined microenvironments but also establish a new pathway for developing solid carriers capable of enhancing enzyme activity and stability. Encapsulation (networking) ; Metal-organic framework ; Enzyme ; Materials science ; Nanotechnology ; Metal ; Chemistry ; Chemical engineering ; Metallurgy ; Biochemistry ; Organic chemistry ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors
Authors: Ariel Whitten | Dezhou Guo | Elif Tezel | R. Denecke | Eranda Nikolla | Jean‐Sabin McEwen
Source: JACS Au (article, 2024-07-23)
Field: Materials Science — Materials Chemistry

Deconvoluting XPS Spectra of La-Containing Perovskites from First-Principles Perovskite-based oxides are used in electrochemical CO<sub>2</sub> and H<sub>2</sub>O reduction in electrochemical cells due to their compositional versatility, redox properties, and stability. However, limited knowledge exists on the mechanisms driving these processes. Toward this understanding, herein we probe the core level binding energy shifts of water-derived adspecies (H, O, OH, H<sub>2</sub>O) as well as the adsorption of CO<sub>2</sub> on LaCoO<sub>3</sub> and LaNiO<sub>3</sub> and correlate the simulated peaks with experimental temperature-programmed X-ray photoelectron spectroscopy (TPXPS) results. We find that the strong adsorption of such chemical species can affect the antiferromagnetic ordering of LaNiO<sub>3</sub>. The adsorption of such adspecies is further quantified through Bader and differential charge analyses. We find that the higher O 1<i>s</i> core level binding energy peak for both LaCoO<sub>3</sub> and LaNiO<sub>3</sub> corresponds to adsorption of water-related species and CO<sub>2</sub>, while the lower energy peak is due to lattice oxygen. We further correlate these density functional theory-based core level O 1<i>s</i> binding energies with the TPXPS measurements to quantify the decrease of the O 1<i>s</i> contribution due to desorption of adsorbates and the apparent increase of the lattice oxygen (both bulk and surface) with temperature. Finally, we quantify the influence of adsorbates on the La 4<i>d</i>, Co 2<i>p</i>, and the Ni 3<i>p</i> core level binding energy shifts. This work demonstrates how theoretically generated XPS data can be utilized to predict species-specific binding energy shifts to assist in deconvolution of the experimental results. X-ray photoelectron spectroscopy ; Perovskite (structure) ; Electrochemistry ; Materials science ; Spectral line ; Chemical engineering ; Analytical Chemistry (journal) ; Crystallography ; Chemistry ; Physical chemistry ; Environmental chemistry ; Physics ; Electrode ; Engineering Catalytic Processes in Materials Science ; Electronic and Structural Properties of Oxides ; Catalysis and Oxidation Reactions
Authors: Xuanbai Ren | Jiaying Wei | Xiaoli Luo | Yuansheng Liu | Kenli Li | Qiang Zhang | Xin Gao | Sizhe Yan | Xia Wu | Xingyue Jiang | Mingquan Liu | Dongsheng Cao | Leyi Wei | Xiangxiang Zeng | Junfeng Shi
Source: Advanced Science (article, 2024-05-05)
Field: Materials Science — Biomaterials

HydrogelFinder: A Foundation Model for Efficient Self‐Assembling Peptide Discovery Guided by Non‐Peptidal Small Molecules Self-assembling peptides have numerous applications in medicine, food chemistry, and nanotechnology. However, their discovery has traditionally been serendipitous rather than driven by rational design. Here, HydrogelFinder, a foundation model is developed for the rational design of self-assembling peptides from scratch. This model explores the self-assembly properties by molecular structure, leveraging 1,377 self-assembling non-peptidal small molecules to navigate chemical space and improve structural diversity. Utilizing HydrogelFinder, 111 peptide candidates are generated and synthesized 17 peptides, subsequently experimentally validating the self-assembly and biophysical characteristics of nine peptides ranging from 1-10 amino acids-all achieved within a 19-day workflow. Notably, the two de novo-designed self-assembling peptides demonstrated low cytotoxicity and biocompatibility, as confirmed by live/dead assays. This work highlights the capacity of HydrogelFinder to diversify the design of self-assembling peptides through non-peptidal small molecules, offering a powerful toolkit and paradigm for future peptide discovery endeavors. Rational design ; Nanotechnology ; Peptide ; Small molecule ; Chemical space ; Combinatorial chemistry ; Computer science ; Chemistry ; Computational biology ; Drug discovery ; Materials science ; Biology ; Biochemistry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Antimicrobial Peptides and Activities
Authors: Yang Zhong | Hongyu Yu | Jihui Yang | Xingyu Guo | Hongjun Xiang | Xingao Gong
Source: Chinese Physics Letters (preprint, 2024-06-01)
Field: Materials Science — Materials Chemistry

Universal Machine Learning Kohn–Sham Hamiltonian for Materials Abstract While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the Kohn–Sham DFT Hamiltonian has emerged as a promising avenue for accelerating electronic structure computations. Despite advancements, challenges such as the necessity for computing extensive DFT training data to explore each new system and the complexity of establishing accurate machine learning models for multi-elemental materials still exist. Addressing these hurdles, this study introduces a universal electronic Hamiltonian model trained on Hamiltonian matrices obtained from first-principles DFT calculations of nearly all crystal structures on the Materials Project. We demonstrate its generality in predicting electronic structures across the whole periodic table, including complex multi-elemental systems, solid-state electrolytes, Moiré twisted bilayer heterostructure, and metal-organic frameworks. Moreover, we utilize the universal model to conduct high-throughput calculations of electronic structures for crystals in GNoME datasets, identifying 3940 crystals with direct band gaps and 5109 crystals with flat bands. By offering a reliable efficient framework for computing electronic properties, this universal Hamiltonian model lays the groundwork for advancements in diverse fields, such as easily providing a huge data set of electronic structures and also making the materials design across the whole periodic table possible. Density functional theory ; Electronic structure ; Kohn–Sham equations ; Computer science ; Hamiltonian (control theory) ; Generality ; Computational science ; Materials science ; Nanotechnology ; Computational chemistry ; Mathematics ; Chemistry ; Mathematical optimization Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Catalysis and Oxidation Reactions
Authors: Ning Ling | Yingying Wang | Shanshan Song | Cong Liu | Fengdan Yang | Xinke Qi | Yuanyuan Li | Jinglai Zhang | Li Wang
Source: Chemical Engineering Journal (article, 2024-07-06)
Field: Materials Science — Biomaterials

Experimentally validated screening strategy for alloys as anode in Mg-air battery with multi-target machine learning predictions Battery (electricity) ; Anode ; Automotive engineering ; Computer science ; Materials science ; Engineering ; Chemistry ; Physics ; Thermodynamics ; Electrode ; Physical chemistry Magnesium Alloys: Properties and Applications ; Hydrogen Storage and Materials ; Corrosion Behavior and Inhibition