jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dhaidan Khalaf Kafi | Adil N. Ayyash | Younus Khalaf Jabur
Source: Materials Research (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Density Functional Theory Study of Metal-Organic Frameworks for Enhancement of Photo-Anode Properties The optoelectronic properties of dye zinc and titanium-based metal-organic framework (MOF) compounds with regard to their application as photo-anode material characterized in solar cells were investigated. Analyses of the optoelectronic properties were performed on the MOF single crystal unit cell with adsorbed dye to determine the electronic and optical properties of the relevant materials. The electronic and optical properties were predicted by density functional theory (DFT) calculations. The results show that the absorption of light occurs for the examined MoF compounds from the near UV to the (visible) blue spectral range, at optical band gap sizes from 2.8 eV up to 3.88 eV. Dye sensitization of MOF with eosin Y or crown ether gave additive UV-Vis spectra. An improvement in band gap or an improved electron injection could be archived as well. Moreover, the light absorption does not solely depend on the linkers used, but also from the metal atoms in the secondary building unit. The fluorescence of MOFs depends on the linker and especially on the linker coordination and their rotation relative to each other. The utilizations of MOFs and their derivatives as electrodes, photoactive materials, charge carriers and additives in different solar cells are highlighted. Density functional theory ; Materials science ; Band gap ; Absorption (acoustics) ; Dye-sensitized solar cell ; Photochemistry ; Anode ; Linker ; Absorption spectroscopy ; Optoelectronics ; Time-dependent density functional theory ; Electrode ; Chemistry ; Physical chemistry ; Optics ; Computational chemistry Metal-Organic Frameworks: Synthesis and Applications ; Pigment Synthesis and Properties ; Machine Learning in Materials Science
Authors: Lin Wang | Jingyang Wang | Bin Ouyang
Source: ChemRxiv (preprint, 2023-08-15)
Field: Materials Science — Materials Chemistry

Computational investigation of MAX as intercalation host for rechargeable aluminum-ion battery Layered carbides and their analogs with MAX phase (general formula AMn+1Xn) have emerged as promising candidates for energy storage and conversion applications. One frontier for energy storage is using MAX as an Al-ion intercalation electrode. Given that many MAXs have their A sites being Al, the structure can potentially serve as a stable host for Al intercalation. Here in this work, we computationally enumerated 425 ternary MAX Al-ion battery electrodes. Specifically, we perform first principal phase diagram calculations on the combinatorial space of 17 types of typical transition metals, 5 types of anions (C, N, B, Si, P), three types of stoichiometries (n=1, 2, 3) and two types of layered stackings (α and β). Among all the ternary MAX materials, 44 candidates show reasonable synthetic accessibility and 5 shows extraordinary performance than most reported Al-ion battery electrodes. With the phase stability, electrochemical performance (average voltage, theoretical capacity, energy density and Al diffusion barrier), our work provide comprehensive computational assessment of the great opportunities behind MAX based Al-ion battery. Intercalation (chemistry) ; Battery (electricity) ; Ternary operation ; Materials science ; Electrode ; Ion ; Phase diagram ; Work (physics) ; Electrochemistry ; Phase (matter) ; Chemistry ; Inorganic chemistry ; Thermodynamics ; Computer science ; Physical chemistry ; Physics MXene and MAX Phase Materials ; Semiconductor materials and devices ; Advancements in Battery Materials
Authors: Mohamed F. Abdelhameed | Shereif S. Mohamed | Ahmed Ahmed
Source: Egyptian Journal of Chemistry (article, 2023-03-14)
Field: Chemistry — Analytical Chemistry

Comparative toxicological studies of some food additives on foetal development in rats This study aimed to compare the impact of some common food additives (MSG, ACK, BHA and BHT) on fetal development. To do this, forty female albino rats weighing approximately 200g were examined to determine their estrous period and then paired with appropriate fertile males. The effects of these food additives on fetal development were then monitored throughout the remainder of the pregnancy period. On the sixth day of pregnancy, the pregnant rats were divided into five different groups: Group A (control) received saline, while Groups B-E received MSG, ACK, BHA and BHT respectively in doses of 3, 15, 25 and 14 mg kg-1 day-1. Upon morphological, visceral and skeletal examination of the fetuses, it was concluded that the food additives had a significant negative impact on fetal development. Therefore, it is advised that consumers should avoid consuming food additives during this period of gestation. Food science ; Biology ; Biotechnology ; Toxicology ; Chemistry Dye analysis and toxicity
Authors: Adam Overvig | Yoshiaki Kasahara | Gengyu Xu | Andrea Alù
Source: arXiv (Cornell University) (preprint, 2023-02-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Demonstration of a Polarization-Agnostic Geometric Phase in Nonlocal Metasurfaces Symmetry-driven phenomena arising in nonlocal metasurfaces supporting quasi-bound states in the continuum (q-BICs) have been opening new avenues to tailor enhanced light-matter interactions via perturbative design principles. Geometric phase concepts - observed in many physical systems - are particularly useful in nonlocal metasurfaces, as they enable to locally pattern the q-BIC scattering rate and phase across the metasurface aperture without affecting the delocalized nature of the q-BIC resonance. However, this control typically comes with stringent limitations in terms of efficiency and/or of polarization operation. Here, we unveil a new form of geometric phase control, accumulated along a continuous contour of geometric perturbations that parametrically encircle a singularity associated with a bound state. This response is obtained regardless of the chosen polarization state, which can be rationally specified by a judicious choice of the perturbation geometry. Our findings extend geometric phase concepts to arbitrary polarizations, including linear and elliptical states, with near-unity scattering efficiency. This polarization-agnostic geometric phase offers new opportunities for wavefront manipulation, multifunctional operation and light emission, with applications in augmented reality, secure communications, wireless systems, imaging, lasing, nonlinear and quantum optics. Geometric phase ; Polarization (electrochemistry) ; Physics ; Nonlinear system ; Gravitational singularity ; Scattering ; Wavefront ; Singularity ; Classical mechanics ; Optics ; Quantum mechanics ; Geometry ; Mathematics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Nonlinear Photonic Systems
Authors: José Manuel Rodrı́guez | Inmaculada Jorge | Rafael Barrero-Rodríguez | Ricardo Magni | Estefanía Núñez | Andrea Laguillo-Gómez | Cristina A. Devesa | Juan Antonio López | Emilio Camafeita | Jesús Vázquez
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-08-27)
Field: Chemistry — Spectroscopy

iSanXoT: a Standalone Application for the Integrative Analysis of Mass Spectrometry-Based Quantitative Proteomics Data Abstract Numerous bioinformatics tools currently exist to perform quantitative analysis of proteomics experiments. The majority of these tools apply diverse statistical models to assign a quantitative protein value from the mass-spectrometry information. Here we present iSanXoT, a standalone application that allows integrative analysis of quantitative proteomics data. iSanXoT processes relative abundances between MS signals and integrates them sequentially to upper levels using our previously published Generic Integration Algorithm (GIA). iSanXoT offers unique capabilities that complement conventional quantitative softwares, including statistical weighting and independent modeling of error distributions in each integration, aggregation of technical or biological replicates, quantification of posttranslational modifications or analysis of coordinated protein behavior. iSanXoT is a standalone, user-friendly application which accepts output from widespread proteomics pipelines and enables free construction of quantification workflows and fully customizable reports than can be reused across different projects or shared among users. Diverse integrative workflows constructed using GIA for the analysis of high-throughput quantitative proteomics experiments have been successfully applied in numerous publications. iSanXoT has been tested with the main operating systems. Download links for the corresponding distributions are available at https://github.com/CNIC-Proteomics/iSanXoT/releases . Workflow ; Computer science ; Proteomics ; Quantitative proteomics ; Weighting ; Pipeline (software) ; Quantitative analysis (chemistry) ; Complement (music) ; Data mining ; Data science ; Database ; Biology ; Chemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Yuji Katō | Yuki Morono | Akira Ijiri | Takeshi Terada | Minoru Ikehara
Source: Progress in Earth and Planetary Science (article, 2023-03-08)
Field: Materials Science — Biomaterials

A simple method for taxon-specific purification of diatom frustules from ocean sediments using a cell sorter Abstract It is necessary to purify diatom frustules by taxon to perform accurate geochemical analyses of diatom fossils preserved in sediments. However, the small size of diatoms has hitherto prevented taxon-specific purification; therefore, previous geochemical analyses of diatom frustules have been performed with mixtures of various taxa. In this study, we developed a taxon-selective collection method of diatom fossils that uses a cell sorter. The experimental material comprised six samples from a sediment core of Hole U1538A in the Scotia Sea, Atlantic sector of the Southern Ocean drilled during the International Ocean Discovery Program Expedition 382. Following conventional pretreatments (removal of organic matter and carbonates as well as clay minerals), we conducted cell sorter experiments focusing on the optical and fluorescence characteristics of the diatom fossils. We succeeded in selectively isolating with high purity five diatom taxa representing the Southern Ocean diatom flora: (1) discoid diatoms (mainly Thalassiosira ) with a moderate degree of fluorescence; (2) Fragilariopsis (mainly Fragilariopsis kerguelensis ), which exhibits the highest fluorescence values; (3) Rhizosolenia ; (4) Eucampia antarctica ; and (5) needle-shaped diatoms ( Thalassiothrix ). This taxon-specific diatom purification method will enable more accurate geochemical analyses, such as the oxygen isotope ratio (δ 18 O) of diatom frustules, which is likely to lead to significant advances in paleoceanography, especially at high latitudes or in upwelling zones where diatoms are abundant. This method will also be useful in paleolimnology, ocean biology, and phycology. Diatom ; Oceanography ; Paleolimnology ; Geology ; Frustule ; Taxon ; Upwelling ; Paleoceanography ; Paleontology ; Sediment ; Phytoplankton ; Biology ; Ecology Diatoms and Algae Research ; Marine and coastal ecosystems ; Microbial Community Ecology and Physiology
Authors: Soumyadeep Chakrabortty | Katharina Konieczny | Felix J. de Zwart | Eduard O. Bobylev | Eszter Mikó–Baráth | Sergey Tin | Bernd Müller | Joost N. H. Reek | Bas de Bruin | Johannes G. de Vries
Source: Angewandte Chemie (article, 2023-02-27)
Field: Chemistry — Inorganic Chemistry

Cobalt‐katalysierte enantioselektive Hydrierung von dreifach substituierten carbocyclischen Olefinen: Zugang zu chiralen cyclischen Amiden Abstract Die enantioselektive Hydrierung von cyclischen Enamiden wurde mit einem Cobalt‐Bisphosphin‐Katalysator erreicht. Die Reduktion verschiedenster dreifach substituierter carbocyclischen Enamide zu den entsprechenden gesättigten Amiden erfolgte mit hoher Aktivität und ausgezeichneter Enantioselektivität (bis zu 99 %) unter Verwendung des Systems CoCl 2 /( S , S )‐Ph‐BPE. Die Methode lässt sich auf die Synthese chiraler Amine durch eine basische Hydrolyse der Hydrierungsprodukte ausweiten. Erste mechanistische Untersuchungen deuten auf die Anwesenheit einer high‐spin Cobalt(II)‐Spezie im katalytischen Cyclus hin. Wir postulieren die Hydrierung der Kohlenstoff‐Kohlenstoff‐Doppelbindung über einen Sigma‐Bindungs‐Metathese‐Weg. Chemistry ; Cobalt ; Medicinal chemistry ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis ; Synthetic Organic Chemistry Methods
Authors: S.H. Sie | Surabhi Kamal | Zong‐Zhan Lu | Ling-Fang Wei | Tzuoo‐Tsair Luo | Yen‐Hsiang Liu | Chao‐Wan Chang | Kai‐Ming Chi | Kuang‐Lieh Lu
Source: CrystEngComm (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Fine-tuning synthesis of a novel Cu<sup>I</sup>/Cu<sup>II</sup> mixed-valence coordination polymer An excellent example of the design, synthesis, and crystal engineering of mixed-valence compounds is reported. Valence (chemistry) ; Polymer ; Crystal structure ; Coordination polymer ; Ion ; Crystallography ; Materials science ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Metal complexes synthesis and properties
Authors: Léa Guerassimoff | Marianne Ferrere | Amaury Bossion | Julien Nicolas
Source: ChemRxiv (preprint, 2023-12-28)
Field: Chemistry — Organic Chemistry

Stimuli-Sensitive Polymer Prodrug Nanocarriers by Reversible-Deactivation Radical Polymerization Polymer prodrugs are based on the covalent linkage of therapeutic molecules to a polymer structure which avoids the problems and limitations commonly encountered with traditional drug-loaded nanocarriers in which drugs are just physically entrapped (e.g., burst release, poor drug loadings). In the past few years, reversible-deactivation radical polymerization (RDRP) techniques have been extensively used to design tailor-made polymer prodrug nanocarriers. This synthesis strategy has received a lot of attention due to the possibility of fine tuning their structural parameters (e.g., polymer nature and macromolecular characteristics, linker nature, physico-chemical properties, functionalization, etc.), to achieve optimized drug delivery and therapeutic efficacy. In particular, adjusting the nature of the drug-polymer linker has enabled the easy synthesis of stimuli-responsive polymer prodrugs for efficient spatiotemporal drug release. In this context, this review article will give an overview of the different stimuli-sensitive polymer prodrug structures designed by RDRP techniques, with a strong focus on the synthesis strategies, the macromolecular architectures and in particular the drug-polymer linker, which governs the drug release kinetics and eventually the therapeutic effect. Their biological evaluations will also be discussed. Prodrug ; Nanocarriers ; Polymer ; Context (archaeology) ; Linker ; Combinatorial chemistry ; Chemistry ; Drug ; Drug delivery ; Nanotechnology ; Polymerization ; Materials science ; Organic chemistry ; Pharmacology ; Computer science ; Biochemistry ; Medicine Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Conducting polymers and applications
Authors: Yue Meng | Hong Zhai | Ziting Zhou | Xiaoying Wang | Jiandong Han | Wen-Juan Feng | Yuxin Huang | Yuan Wang | Ying Bai | Jing Zhou | Daping Quan
Source: Journal of Polymer Science (article, 2023-02-28)
Field: Materials Science — Biomaterials

<scp>Three dimensional</scp> printable multi‐arms poly(<scp>CL‐<i>co</i>‐TOSUO</scp>) for resilient biodegradable elastomer Abstract The development of artificial organs and implants demands new materials with both processability and functionality. A series of star like poly(CL‐ co ‐TOSUO) copolymers with different molecular weights are synthesized via ring‐opening polymerization. The polymers are modified with norbornene end groups for rapid photo‐crosslinking. Due to the random insertion of 1,4,8‐trioxaspiro‐[4,6]‐9‐undecanone and well‐constructed permanent chemical network, the photo‐crosslinked elastomers are more flexible and resilient than conventional poly(ε‐caprolactone), with 84% resilience above the melting point. Their thermal and mechanical properties can be fine‐tuned by varying the molecular weights of the precursors. The polymer can be fabricated into complex shapes by digital light processing 3D printing. Combined with good cytocompatibility and degradability, the highly flexible elastomers show great potential for tissue engineering. Elastomer ; Materials science ; Copolymer ; Polymer ; Polymerization ; Polymer chemistry ; Composite material ; Resilience (materials science) ; Caprolactone ; Melting point ; Chemical engineering ; Polymer science biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Electrospun Nanofibers in Biomedical Applications
Authors: Nitesh V. Chawla | Kehan Guo | Taicheng Guo | Zhichun Guo | Zhenwen Liang | Bozhao Nan | Olaf Wiest | Xiangliang Zhang
Source:  (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks Benchmark (surveying) ; Language model ; Feature (linguistics) ; Data modeling ; Task (project management) Machine Learning in Materials Science ; Artificial Intelligence in Healthcare and Education ; Topic Modeling
Authors: Tomoyuki Ikai | N. Mishima | Takehiro Matsumoto | Sayaka Miyoshi | Kosuke Oki | Eiji Yashima
Source: ChemRxiv (preprint, 2023-12-05)
Field: Chemistry — Organic Chemistry

2,2´-Tethered Binaphthyl-Embedded One-Handed Helical Ladder Polymers: Impact of the Tether Length on Helical Geometry and Chiroptical Property Synthetic breakthroughs diversify the molecules and polymers available to chemists. We now report the first successful synthesis of a series of optically-pure 2,2´-tethered binaphthyl-embedded helical ladder polymers based on quantitative and chemoselective ladderization by the modified alkyne benzannulations using the 4-alkoxy-2,6-dimethylphenylethynyl group as the alkyne source, inaccessible by the conventional approach lacking the 2,6-dimethyl substituents. Due to the defect-free helix formation, the circular dichroism signal increased by more than 6 times the previously reported value. The resulting helical secondary structure can be fine-tuned by controlling the binaphthyl dihedral angle in the repeating unit with variations in the 2,2´-alkylenedioxy tethering groups by one carbon atom at a time. The optimization of the helical ladder structures led to a strong circularly polarized luminescence with a high fluorescence quantum yield (28%) and luminescence dissymmetry factor (2.6 × 10–3). Alkyne ; Circular dichroism ; Dihedral angle ; Luminescence ; Polymer ; Crystallography ; Molecule ; Quantum yield ; Chemistry ; Helix (gastropod) ; Fluorescence ; Materials science ; Stereochemistry ; Optoelectronics ; Optics ; Physics ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Organoboron and organosilicon chemistry ; Axial and Atropisomeric Chirality Synthesis
Authors: Andreas Götz | Thomas Reske | Stefan Oschatz | Niels Grabow | Sabine Illner
Source: Current Directions in Biomedical Engineering (article, 2023-09-01)
Field: Materials Science — Biomaterials

Post-modification of PLLA nanofiber nonwovens by various solvent treatments Abstract Degradable polymeric Biomaterials, such as polylactic acid, are widely used in medical field as bioresorbable implant coatings. More recently, stent covers, implantable tubes or wound dressings made from electrospun nanofibers have been developed. In order to tailor the material for specific applications, dedicated fine-tuning procedures are required. To modify fiber interconnection or porosity, solvents or their dilutions are applicable. In this work, the effect of differently diluted protic and aprotic-polar solvents on electrospun poly-L-lactic acid (PLLA) nonwovens was investigated via immersion or vapor exposure. Fiber adhesion was observed with protic solvents. Fiber destruction and increased polymer crystallinity was observed with aprotic polar solvents. The immersion duration revealed to be far more irrelevant than solvent dilution. None of the tested solvents affected molecular weight. This opens up significant research potential to replace halogenated solvents as a cornerstone of eco-friendly “green” electrospinning processes. The results of this study are suggesting that biomaterials with desired properties can be produced in a targeted manner. Polylactic acid ; Materials science ; Nanofiber ; Electrospinning ; Solvent ; Crystallinity ; Polymer ; Chemical engineering ; Fiber ; Environmentally friendly ; Porosity ; Polymer chemistry ; Composite material ; Organic chemistry ; Chemistry Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Bone Tissue Engineering Materials
Authors: Andrew Tarzia | Emma H. Wolpert | Kim E. Jelfs | Giovanni M. Pavan
Source: ChemRxiv (preprint, 2023-08-01)
Field: Chemistry — Organic Chemistry

Systematic exploration of accessible topologies of cage molecules via minimalistic models Cages are macrocyclic structures with an intrinsic internal cavity that support applications in separations, sensing and catalysis. These materials can be synthesised via self-assembly of organic or metal-organic building blocks. Their bottom-up synthesis and the diversity in building block chemistry allows for fine-tuning of their shape and properties toward a target property. However, it is not straightforward to predict the outcome of self-assembly, and, thus, the structures that are practically accessible during synthesis. Indeed, such a prediction becomes more difficult as problems related to the flexibility of the building blocks or increased combinatorics lead to a higher level of complexity and increased computational costs. Molecular models, and their coarse-graining into simplified representations, may be very useful to this end. Here, we develop a minimalistic toy model of cage-like molecules to explore the stable space of different cage topologies based on a few fundamental geometric building block parameters. Our results capture, despite the simplifications of the model, known geometrical design rules in synthetic cage molecules and uncover the role of building block coordination number and preorganisation on the stability of cage topologies. This leads to a large-scale and systematic exploration of design principles, generating data that we expect could be analysed through expandable approaches toward the rational design of self-assembled porous architectures. Block (permutation group theory) ; Granularity ; Network topology ; Flexibility (engineering) ; Computer science ; Rational design ; Nanotechnology ; Topology (electrical circuits) ; Materials science ; Mathematics ; Geometry Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Molecular Sensors and Ion Detection
Authors: Yin Xu | Jérémy Dhainaut | Jean‐Philippe Dacquin | Jean‐François Lamonier | Hui Zhang | Christine Campagne
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

On the Role of Cationic Defects Over the Surface Reactivity of Manganite-Based Perovskites for Low Temperature Catalytic Oxidation of Formaldehyde Manganite ; Formaldehyde ; Cationic polymerization ; Reactivity (psychology) ; Catalysis ; Materials science ; Catalytic oxidation ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Condensed matter physics ; Organic chemistry ; Polymer chemistry ; Ferromagnetism Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Magnetic and transport properties of perovskites and related materials