jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: S. Yoshida | Noritaka Shimizu
Source: Progress of Theoretical and Experimental Physics (article, 2022-03-25)
Field: Chemistry — Spectroscopy

Constructing approximate shell-model wavefunctions by eigenvector continuation Abstract Shell-model calculations play a key role in elucidating various properties of nuclei. In general, those studies require a huge number of calculations to be repeated for parameter calibration and quantifying uncertainties. To reduce the computational burden, we propose a new workflow of shell-model calculations using a method called eigenvector continuation (EC). It enables us to efficiently approximate the eigenpairs under a given Hamiltonian by previously sampled eigenvectors. We demonstrate the validity of EC as an emulator of the valence shell-model, including first application of EC to electromagnetic transition matrix elements. Furthermore, we propose a new usage of EC: preprocessing, in which we start the Lanczos iterations from the approximate eigenvectors, and demonstrate that this can accelerate subsequent research cycles. With the aid of the EC, the eigenvectors obtained during the parameter optimization are not necessarily to be discarded, even if their eigenvalues are far from the experimental data. Those eigenvectors can become accumulated knowledge. Eigenvalues and eigenvectors ; Lanczos resampling ; Hamiltonian (control theory) ; Physics ; Applied mathematics ; Preprocessor ; Lanczos algorithm ; Wave function ; SHELL model ; Hamiltonian matrix ; Workflow ; Algorithm ; Computer science ; Mathematical optimization ; Quantum mechanics ; Mathematics ; Artificial intelligence ; Symmetric matrix ; Atomic physics Advanced NMR Techniques and Applications ; Advanced Chemical Physics Studies ; Nuclear physics research studies
Authors: Zekun Ren | Siyu Tian | Juhwan Noh | Felipe Oviedo | Guangzong Xing | Jiali Li | Qiaohao Liang | Ruiming Zhu | Armin G. Aberle | Shijing Sun | Xiaonan Wang | Yi Liu | Qianxiao Li | J. Senthilnath | Kedar Hippalgaonkar | Yousung Jung | Tonio Buonassisi
Source: Matter (article, 2022-03-01)
Field: Materials Science — Materials Chemistry

An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties Invertible matrix ; Inverse ; Computer science ; Representation (politics) ; Crystallography ; Mathematics ; Algorithm ; Geometry ; Chemistry ; Pure mathematics Luminescence Properties of Advanced Materials ; Quantum Dots Synthesis And Properties ; X-ray Diffraction in Crystallography
Authors: Gao Jian-yang | Xiaolong Zheng | Zilin Meng | Li Feng
Source: Journal of Porous Materials (article, 2022-05-03)
Field: Materials Science — Materials Chemistry

Adsorption of ciprofloxacin and tetracycline from wastewater by layered double hydroxides modified vermiculite Adsorption ; Layered double hydroxides ; Environmental remediation ; Wastewater ; Vermiculite ; Materials science ; Tetracycline antibiotics ; Kinetics ; Diffusion ; Chemical engineering ; Chemistry ; Tetracycline ; Inorganic chemistry ; Antibiotics ; Environmental engineering ; Composite material ; Organic chemistry ; Contamination ; Environmental science Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Masayuki Hara
Source: Biomedical Materials & Devices (article, 2022-11-08)
Field: Materials Science — Biomaterials

Effects of Ionizing Radiation on Biopolymers for Applications as Biomaterials Ionizing radiation ; Radical ; Polymer ; Materials science ; Irradiation ; Radiochemistry ; Biopolymer ; Sterilization (economics) ; Radiation chemistry ; Chemistry ; Nanotechnology ; Chemical reaction ; Organic chemistry ; Composite material ; Physics Collagen: Extraction and Characterization ; Silk-based biomaterials and applications ; Dyeing and Modifying Textile Fibers
Authors: Anitha Dhanasekaran | Yathavan Subramanian | Lukman Ahmed Omeiza | Veena Raj | Hayati Yassin | Muhammed Ali | Абул Калам Азад
Source: Energies (review, 2022-12-25)
Field: Materials Science — Materials Chemistry

Computational Fluid Dynamics for Protonic Ceramic Fuel Cell Stack Modeling: A Brief Review Protonic ceramic fuel cells (PCFCs) are one of the promising and emerging technologies for future energy generation. PCFCs are operated at intermediate temperatures (450–750 °C) and exhibit many advantages over traditional high-temperature oxygen-ion conducting solid oxide fuel cells (O-SOFCs) because they are simplified, have a longer life, and have faster startup times. A clear understanding/analysis of their specific working parameters/processes is required to enhance the performance of PCFCs further. Many physical processes, such as heat transfer, species transport, fluid flow, and electrochemical reactions, are involved in the operation of the PCFCs. These parameters are linked with each other along with internal velocity, temperature, and electric field. In real life, a complex non-linear relationship between these process parameters and their respective output cannot be validated only using an experimental setup. Hence, the computational fluid dynamics (CFD) method is an easier and more effective mathematical-based approach, which can easily change various geometric/process parameters of PCFCs and analyze their influence on its efficiency. This short review details the recent studies related to the application of CFD modeling in the PCFC system done by researchers to improve the electrochemical characteristics of the PCFC system. One of the crucial observations from this review is that the application of CFD modeling in PCFC design optimization is still much less than the traditional O-SOFC. Computational fluid dynamics ; Stack (abstract data type) ; Process engineering ; Fluid dynamics ; Mechanical engineering ; Heat transfer ; Ceramic ; Computer science ; Process (computing) ; Solid oxide fuel cell ; Materials science ; Fuel cells ; Nuclear engineering ; Environmental science ; Chemical engineering ; Aerospace engineering ; Chemistry ; Engineering ; Mechanics ; Electrode ; Physics Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Catalysis and Oxidation Reactions
Authors: Anam Safri | Ashleigh J. Fletcher | Ramsha Safri | Hifza Rasheed
Source: Molecules (article, 2022-12-02)
Field: Chemistry — Spectroscopy

Integrated Adsorption–Photodegradation of Organic Pollutants by Carbon Xerogel/Titania Composites Recent studies on the removal of pollutants via adsorption include the use of carbon-based adsorbents, due to their high porosity and large surface area; however, such materials lack photoactive properties. This study evaluates the synergistic effect of integrated mesoporous carbon xerogel (derived from resorcinol formaldehyde) and titanium dioxide (TiO<sub>2</sub>) for combined adsorption and photodegradation application. The complex formed between carbon xerogel and TiO<sub>2</sub> phase was investigated through FTIR, proving the presence of a Ti-O-C chemical linkage. The physicochemical properties of the synthesised adsorbent-photocatalyst were probed using FESEM, BET analysis and UV-Vis analysis. The kinetics, equilibrium adsorption, effect of pH, and effect of adsorbent dosage were investigated. The expansion of the absorbance range to the visible range was verified, and the corresponding band gap evaluated. These properties enabled a visible light response when the system was exposed to visible light post adsorption. Hence, an assistive adsorption-photodegradation phenomenon was successfully executed. The adsorption performance exhibited 85% dye degradation which improved to 99% following photodegradation. Further experiments showed the reduction of microorganisms under visible light, where no microbial colonies were observed after treatment, indicating the potential application of these composite materials. Photodegradation ; Adsorption ; Photocatalysis ; Materials science ; Aerogel ; Visible spectrum ; Titanium dioxide ; Mesoporous material ; Absorbance ; Chemical engineering ; Resorcinol ; Fourier transform infrared spectroscopy ; Chemistry ; Catalysis ; Organic chemistry ; Composite material ; Chromatography Aerogels and thermal insulation ; Adsorption and biosorption for pollutant removal ; Supercapacitor Materials and Fabrication
Authors: Maria Korpidou | Viviana Maffeis | Ionel Adrian Dinu | Cora‐Ann Schoenenberger | Wolfgang Meier | Cornelia G. Palivan
Source: Journal of Materials Chemistry B (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Inverting glucuronidation of hymecromone <i>in situ</i> by catalytic nanocompartments Glucuronidation is a metabolic pathway that inactivates many drugs including hymecromone. Adverse effects of glucuronide metabolites include a reduction of half-life circulation times and rapid elimination from the body. Herein, we developed synthetic catalytic nanocompartments able to cleave the glucuronide moiety from the metabolized form of hymecromone in order to convert it to the active drug. By shielding enzymes from their surroundings, catalytic nanocompartments favor prolonged activity and lower immunogenicity as key aspects to improve the therapeutic solution. The catalytic nanocompartments (CNCs) consist of self-assembled poly(dimethylsiloxane)-<i>block</i>-poly(2-methyl-2-oxazoline) diblock copolymer polymersomes encapsulating β-glucuronidase. Insertion of melittin in the synthetic membrane of these polymersomes provided pores for the diffusion of the hydrophilic hymecromone-glucuronide conjugate to the compartment inside where the encapsulated β-glucuronidase catalyzed its conversion to hymecromone. Our system successfully produced hymecromone from its glucuronide conjugate in both phosphate buffered solution and cell culture medium. CNCs were non-cytotoxic when incubated with HepG2 cells. After being taken up by cells, CNCs produced the drug <i>in situ</i> over 24 hours. Such catalytic platforms, which locally revert a drug metabolite into its active form, open new avenues in the design of therapeutics that aim at prolonging the residence time of a drug. In situ ; Glucuronidation ; Catalysis ; Materials science ; Chemistry ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection
Authors: Josefa Alarcón Apablaza | María Florencia Lezcano | Karina Godoy Sánchez | Gonzalo H. Oporto | Fernando José Días
Source: Polymers (review, 2022-01-20)
Field: Materials Science — Biomaterials

Optimal Morphometric Characteristics of a Tubular Polymeric Scaffold to Promote Peripheral Nerve Regeneration: A Scoping Review Cellular behavior in nerve regeneration is affected by the architecture of the polymeric nerve guide conduits (NGCs); therefore, design features of polymeric NGCs are critical for neural tissue engineering. Hence, the purpose of this scoping review is to summarize the adequate quantitative/morphometric parameters of the characteristics of NGC that provide a supportive environment for nerve regeneration, enhancing the understanding of a previous study. 394 studies were found, of which 29 studies were selected. The selected studies revealed four morphometric characteristics for promoting nerve regeneration: wall thickness, fiber size, pore size, and porosity. An NGC with a wall thickness between 250-400 μm and porosity of 60-80%, with a small pore on the inner surface and a large pore on the outer surface, significantly favored nerve regeneration; resulting in an increase in nutrient permeability, retention of neurotrophic factors, and optimal mechanical properties. On the other hand, the superiority of electrospun fibers is described; however, the size of the fiber is controversial in the literature, obtaining optimal results in the range of 300 nm to 30 µm. The incorporation of these optimal morphometric characteristics will encourage nerve regeneration and help reduce the number of experimental studies as it will provide the initial morphometric parameters for the preparation of an NGC. Regeneration (biology) ; Peripheral nerve ; Materials science ; Scaffold ; Tissue engineering ; Biomedical engineering ; Porosity ; Neural tissue engineering ; Composite material ; Anatomy ; Biology ; Medicine ; Cell biology Electrospun Nanofibers in Biomedical Applications ; Nerve injury and regeneration ; Tissue Engineering and Regenerative Medicine
Authors: Yahya Saad Yaseen | Ammar Kubba | Wurood A. Shihab | Lubna H. Tahtamouni
Source: Pharmacia (article, 2022-07-05)
Field: Chemistry — Organic Chemistry

Synthesis, docking study, and structure-activity relationship of novel niflumic acid derivatives acting as anticancer agents by inhibiting VEGFR or EGFR tyrosine kinase activities A new series of niflumic acid (NF) derivatives were synthesized by esterification of (NF) to give ester compound 1 , which was treated with hydrazine hydrate to produce (NF) hydrazide 2. Hydrazine-1-carboxamide compounds ( 3A–C ), and hydrazine-1-carbothioamide derivatives ( 4A–D ) were synthesized by treatment of (NF) hydrazide with phenyl isocyanate, and phenyl isothiocyanate derivatives, respectively. The cyclization of (4B–D) and (3B) was achieved using NaOH solution to produce 1,2,4-triazole derivatives ( 5A–C) and 6 , respectively. The prepared compounds were characterized using IR, 1 HNMR, 13 CNMR, and MS (ESI) spectroscopy. A molecular docking study was performed to evaluate the binding affinity of the synthesized compounds against EGFR and VEGFR kinase domains which revealed that compounds 3B , and 4A had the best binding energy (-7.87, and -7.33 kcal/mol, respectively) against VEGFR, while compound 5A had the best binding energy (-7.95 kcal/mol) against EGFR. The biological investigation results indicated that all the tested compounds caused cell killing in the two cancer cell lines (Hep G2 and A549) studied, with compound 4C being the most cytotoxic, as well as being cancer selective. Additionally, compound 4C -treated Hep G2 cells were arrested at the S and G2/M cell cycle phases. Cytotoxicity of compound 4C was attributed to apoptosis as determined by flow cytometry and qRT-PCR results of the apoptosis markers p53, BAX, and caspase-3. Finally, compound 4C inhibited VEGFR kinase activity, while compound 5B inhibited EGFR kinase activity. In conclusion, the novel (NF) derivatives are potent anticancer agents, inhibiting cell proliferation by inhibiting EGFR and VEGFR tyrosine kinase enzymes. Chemistry ; Niflumic acid ; Hydrazide ; Cytotoxicity ; Apoptosis ; Docking (animal) ; Tyrosine kinase ; Kinase ; Stereochemistry ; Biochemistry ; Organic chemistry ; Receptor Synthesis and biological activity ; Quinazolinone synthesis and applications ; Click Chemistry and Applications
Authors: Jean‐Marc Noël | Frédéric Kanoufi
Source: Current Opinion in Electrochemistry (article, 2022-05-30)
Field: Chemistry — Electrochemistry

Probing the reactive intermediate species generated during electrocatalysis by scanning electrochemical microscopy Scanning electrochemical microscopy ; Electrocatalyst ; Electrochemistry ; Nanotechnology ; Nanometre ; Electrode ; Reactivity (psychology) ; Microscopy ; Materials science ; Characterization (materials science) ; Nanoscopic scale ; Scanning probe microscopy ; Chemistry ; Chemical engineering ; Physical chemistry ; Physics ; Optics Electrochemical Analysis and Applications ; Conducting polymers and applications ; Electrocatalysts for Energy Conversion
Authors: Jisoo Park | Hai V. Ngo | Hyo‐Eon Jin | Kye Wan Lee | Beom‐Jin Lee
Source: International Journal of Nanomedicine (article, 2022-05-01)
Field: Materials Science — Polymers and Plastics

Hydroxyl Group-Targeted Conjugate and Its Self-Assembled Nanoparticle of Peptide Drug: Effect of Degree of Saturation of Fatty Acids and Modification of Physicochemical Properties Utilization of different degree of saturation of fatty acids to conjugate a peptide drug could provide pharmaceutical versatility via self-assembly and modification of physicochemical properties. Zeta potential ; Chemistry ; Oleic acid ; Stearic acid ; Conjugate ; Particle size ; Conjugated system ; Chromatography ; Permeation ; Nanoparticle ; Fatty acid ; Conjugated linoleic acid ; Organic chemistry ; Linoleic acid ; Nuclear chemistry ; Biochemistry ; Materials science ; Membrane ; Nanotechnology ; Polymer Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery ; Advanced Drug Delivery Systems
Authors: Agnieszka Ścibior
Source: Antioxidants (review, 2022-04-17)
Field: Chemistry — Inorganic Chemistry

Overview of Research on Vanadium-Quercetin Complexes with a Historical Outline The present review was conducted to gather the available literature on some issues related to vanadium-quercetin (V-QUE) complexes. It was aimed at collecting data from in vitro and in vivo studies on the biological activity, behavior, antioxidant properties, and radical scavenging power of V-QUE complexes. The analysis of relevant findings allowed summarizing the evidence for the antidiabetic and anticarcinogenic potential of V-QUE complexes and suggested that they could serve as pharmacological agents for diabetes and cancer. These data together with other well-documented biological properties of V and QUE (common for both), which are briefly summarized in this review as well, may lay the groundwork for new therapeutic treatments and further research on a novel class of pharmaceutical molecules with better therapeutic performance. Simultaneously, the results compiled in this report point to the need for further studies on complexation of V with flavonoids to gain further insight into their behavior, identify species responsible for their physiological activity, and fully understand their mechanism of action. Quercetin ; Computational biology ; Chemistry ; Pharmacology ; Biology ; Antioxidant ; Biochemistry Vanadium and Halogenation Chemistry ; Free Radicals and Antioxidants ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Susy Purnawati | Luh Putu Wrasiati | Cokorda Bagus Jaya Lesmana | Sandra Megantara | Ronny Lesmana
Source: Bali Medical Journal (article, 2022-09-23)
Field: Chemistry — Analytical Chemistry

A study of molecular docking of l-tryptophan ligand as a compound in pineapples and bananas binding with the human serotonin transporter (SERT) Introduction: Low mood condition is related to a low level of brain serotonin. An early sign of depression with low mood symptoms is generally treated with psychotropic drugs that work as selective serotonin reuptake and monoamine oxidase (MAO) inhibitors (one of which is sertraline), to increase serotonin levels in the brain. There are some concerns regarding side effects available medication like serotonin syndrome, suicidality and aggressive behavior. Thus, development of alternative herbal products made from a combination of pineapple and banana extract with less side effect and its potential affinity with serotonin regulation is important. Aim of the study: To determine potential herbal rich (banana and pineapple) of L-tryptophan and potential active compounds interaction with the human serotonin transporter. Method: In the present study, using in silico molecular docking techniques, the active compound of banana and pineapple and its potential interaction with human serotonin transporter were assed. Docking study explored the bioactive compounds interactions with specific target like catechin, dopamine, epigallocatechin, gallic acid, L-tryptophan, malvidin, norepinephrine, pelargonidin, peonidin, and serotonin. Molecular docking simulations were performed using AutoDock 4.2 software. The docking method was validated first by re-docking sertraline (nature ligand) in a complex with PDB ID: 6AWO against the target receptor (SERT). Result: The molecular docking results had showed that L-tryptophan, peonidin, and catechin could bind to esential amino acid residues in the binding pocket, with binding affinity -5.69, -8.63, -8.24 kcal/mol respectively. Conclusion: L-tryptophan, peonidin, and catechin are the most promising compounds that have good potency as anti-depressant agents through SERT inhibitory activity. This compounds in bananas and pineapples have the potential to affect serotonin transporter receptors that play a role in mood and behavior. Docking (animal) ; AutoDock ; Chemistry ; Serotonin transporter ; Serotonin ; Pharmacology ; Monoamine oxidase ; Tryptophan ; Serotonin Plasma Membrane Transport Proteins ; Biochemistry ; Biology ; Receptor ; In silico ; Medicine ; Enzyme ; Amino acid Dye analysis and toxicity ; Electrochemical sensors and biosensors ; Computational Drug Discovery Methods
Authors: Tiannan Yang | Long‐Qing Chen
Source: npj Computational Materials (article, 2022-06-22)
Field: Materials Science — Materials Chemistry

Dynamical phase-field model of coupled electronic and structural processes Abstract Many functional and quantum materials derive their functionality from the responses of both their electronic and lattice subsystems to thermal, electric, and mechanical stimuli or light. Here we propose a dynamical phase-field model for predicting and modeling the dynamics of simultaneous electronic and structural processes and the accompanying mesoscale pattern evolution under static or ultrafast external stimuli. As an illustrative example of application, we study the transient dynamic response of ferroelectric domain walls excited by an ultrafast above-bandgap light pulse. We discover a two-stage relaxational electronic carrier evolution and a structural evolution containing multiple oscillational and relaxational components across picosecond to nanosecond timescales. The phase-field model offers a general theoretical framework which can be applied to a wide range of functional and quantum materials with interactive electronic and lattice orders and phase transitions to understand, predict, and manipulate their ultrafast dynamics and rich mesoscale evolution dynamics of domains, domain walls, and charges. Ultrashort pulse ; Picosecond ; Time evolution ; Statistical physics ; Physics ; Mesoscale meteorology ; Quantum ; Nanosecond ; Quantum mechanics ; Laser Phase-change materials and chalcogenides ; Nonlinear Dynamics and Pattern Formation ; Solidification and crystal growth phenomena