jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Matej Žabka | Lavakumar Naviri | Ruth M. Gschwind
Source: Angewandte Chemie International Edition (article, 2021-09-29)
Field: Chemistry — Physical and Theoretical Chemistry

Noncovalent CH–π and π–π Interactions in Phosphoramidite Palladium(II) Complexes with Strong Conformational Preference The weak noncovalent interactions and flexibility of ligands play a key role in enantioselective metal-catalyzed reactions. In transition metal complexes and their catalytic applications, the experimental assessment and the design of key interactions is as difficult as the prediction of the enantioselectivities, especially for flexible, privileged ligands such as chiral phosphoramidites. Therefore, the interligand interactions in cis-Pd<sup>II</sup> L<sub>2</sub> Cl<sub>2</sub> phosphoramidite complexes were investigated by NMR spectroscopy and computations. We were able to induce a strong conformational preference by breaking the symmetry of the C<sub>2</sub> -symmetric side chain of one of the ligands, and shift the equilibrium between hetero- and homocomplexes towards heterocomplexes because of interligand interactions in the cis-complexes. The modulation of aryl substituents was exploited, along with the solvent effect. The combined CH-π and π-π interactions reveal design patterns for binding and folding of chiral ligands and catalysts. Phosphoramidite ; Palladium ; Non-covalent interactions ; Preference ; Chemistry ; Hydrogen bond ; Molecule ; Biochemistry ; Organic chemistry ; Mathematics ; Catalysis Crystallography and molecular interactions ; Crystal structures of chemical compounds ; Inorganic Fluorides and Related Compounds
Authors: Layla Al-Mansoori | Philip H. Elsinga | Sayed K. Goda
Source: Biomedicine & Pharmacotherapy (review, 2021-10-01)
Field: Materials Science — Biomaterials

Bio-vehicles of cytotoxic drugs for delivery to tumor specific targets for cancer precision therapy Abnormal structural and molecular changes in malignant tissues were thoroughly investigated and utilized to target tumor cells, hence rescuing normal healthy tissues and lowering the unwanted side effects as non-specific cytotoxicity. Various ligands for cancer cell specific markers have been uncovered and inspected for directional delivery of the anti-cancer drug to the tumor site, in addition to diagnostic applications. Over the past few decades research related to the ligand targeted therapy (LTT) increased tremendously aiming to treat various pathologies, mainly cancers with well exclusive markers. Malignant tumors are known to induce elevated levels of a variety of proteins and peptides known as cancer "markers" as certain antigens (e.g., Prostate specific membrane antigen "PSMA", carcinoembryonic antigen "CEA"), receptors (folate receptor, somatostatin receptor), integrins (Integrin αvβ3) and cluster of differentiation molecules (CD13). The choice of an appropriate marker to be targeted and the design of effective ligand-drug conjugate all has to be carefully selected to generate the required therapeutic effect. Moreover, since some tumors express aberrantly high levels of more than one marker, some approaches investigated targeting cancer cells with more than one ligand (dual or multi targeting). We aim in this review to report an update on the cancer-specific receptors and the vehicles to deliver cytotoxic drugs, including recent advancements on nano delivery systems and their implementation in targeted cancer therapy. We will discuss the advantages and limitations facing this approach and possible solutions to mitigate these obstacles. To achieve the said aim a literature search in electronic data bases (PubMed and others) using keywords "Cancer specific receptors, cancer specific antibody, tumor specific peptide carriers, cancer overexpressed proteins, gold nanotechnology and gold nanoparticles in cancer treatment" was carried out. Cancer ; Cancer research ; Chimeric antigen receptor ; Cancer cell ; Targeted therapy ; Prostate cancer ; Drug delivery ; Antigen ; Cytotoxic T cell ; Immunotherapy ; Medicine ; Immunology ; Biology ; Chemistry ; Internal medicine ; Biochemistry ; In vitro Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Nanoplatforms for cancer theranostics
Authors: Sterling G. Baird | Eric R. Homer | David T. Fullwood | Oliver K. Johnson
Source: Computational Materials Science (article, 2021-08-10)
Field: Materials Science — Materials Chemistry

Five degree-of-freedom property interpolation of arbitrary grain boundaries via Voronoi fundamental zone framework Interpolation (computer graphics) ; Nearest-neighbor interpolation ; Mathematics ; Bilinear interpolation ; Trilinear interpolation ; Stairstep interpolation ; Bicubic interpolation ; Multivariate interpolation ; Mean squared error ; Kriging ; Voronoi diagram ; Hermite interpolation ; Algorithm ; Computer science ; Geometry ; Mathematical analysis ; Statistics ; Artificial intelligence Machine Learning in Materials Science ; Microstructure and mechanical properties ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Braden M. Weight | Brendan J. Gifford | Sergei Tretiak | Svetlana Kilina
Source: The Journal of Physical Chemistry C (article, 2021-02-22)
Field: Materials Science — Materials Chemistry

Interplay between Electrostatic Properties of Molecular Adducts and Their Positions at Carbon Nanotubes Formation of the sp3-defect due to covalent functionalization of a single-walled carbon nanotube (SWCNT) results in a new red-shifted emissive excitons. Using density functional theory, we study the impact of the intrinsic molecular dipole moments and the local charges induced by various molecular adducts on the energy and localization properties of the optically active defect-based exciton in a (10,5) SWCNT. The interplay of two effects plays a role in the localization of the exciton and, therefore, its red shift, but at different scales: The source of the leading order contribution is the defect conformation, resulting in the red shift of the defect-associated exciton with respect to the E11 band of the pristine SWCNT on the order of ∼100 meV, while the individual dipoles and polarization properties of molecular adducts lead to significantly smaller red shifts on the order of ∼10 meV. While the species-dependent trends in defect-induced charges do not directly correlate to the exciton red shift, the charge at the sp3-defect exhibits a distinct behavior between ortho- and para-defect configurations and is relevant to the chemical reactivity of the defect position depending on the adduct type. Overall, our computational results may be helpful for diverse synthetic strategies to fine-tune emission of SWCNTs toward desired applications. Exciton ; Chemical physics ; Dipole ; Carbon nanotube ; Adduct ; Density functional theory ; Materials science ; Covalent bond ; Nanotube ; Polarization (electrochemistry) ; Nanotechnology ; Chemistry ; Computational chemistry ; Condensed matter physics ; Physical chemistry ; Physics ; Organic chemistry Carbon Nanotubes in Composites ; Mechanical and Optical Resonators ; Fullerene Chemistry and Applications
Authors: E. Venkata Ramana | N.M. Ferreira | Aman Mahajan | David Maria Tobaldi | Igor Bdikin | Brigita Rožič | Zdravko Kutnjak | M.A. Valente
Source: Journal of the European Ceramic Society (article, 2021-06-30)
Field: Materials Science — Materials Chemistry

Processing mediated enhancement of ferroelectric and electrocaloric properties in Ba(Ti0.8Zr0.2)O3–(Ba0.7Ca0.3)TiO3 lead-free piezoelectrics Materials science ; Pyroelectricity ; Ceramic ; Ferroelectricity ; Piezoelectricity ; Electrocaloric effect ; Analytical Chemistry (journal) ; Stoichiometry ; Responsivity ; Fiber ; Composite material ; Dielectric ; Optoelectronics ; Photodetector Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Microwave Dielectric Ceramics Synthesis
Authors: Jiaheng Mo | Xinyu Chen | Yubing Fu | Rui Li | Yaling Lin | Anqiang Zhang
Source: Polymer (article, 2021-05-28)
Field: Materials Science — Polymers and Plastics

A solvent-free, transparent, self-healing polysiloxanes elastomer based on unsaturated carboxyl-amino ionic hydrogen bonds Hydrogen bond ; Ionic liquid ; Polymer chemistry ; Ionic bonding ; Succinic anhydride ; Supramolecular chemistry ; Elastomer ; Solvent ; Chemistry ; Methylene ; Materials science ; Organic chemistry ; Molecule ; Ion Polymer composites and self-healing ; Advanced Sensor and Energy Harvesting Materials ; Electrospun Nanofibers in Biomedical Applications
Authors: Abu Naser Md Ahsanul Haque | Maryam Naebe
Source: The Science of The Total Environment (article, 2021-12-08)
Field: Materials Science — Polymers and Plastics

Sustainable biodegradable denim waste composites for potential single-use packaging Denim ; Composite material ; Composite number ; Materials science ; Ultimate tensile strength ; Pulp and paper industry ; Engineering Textile materials and evaluations ; Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties
Authors: Peijun Li | Jiang-Juan Pan | Li-jun Tao | Xia Li | Donglin Su | Yang Shan | Haiyun Li
Source: Molecules (article, 2021-07-24)
Field: Materials Science — Materials Chemistry

Green Synthesis of Silver Nanoparticles by Extracellular Extracts from Aspergillus japonicus PJ01 The present study focuses on the biological synthesis, characterization, and antibacterial activities of silver nanoparticles (AgNPs) using extracellular extracts of <i>Aspergillus japonicus</i> PJ01.The optimal conditions of the synthesis process were: 10 mL of extracellular extracts, 1 mL of AgNO<sub>3</sub> (0.8 mol/L), 4 mL of NaOH solution (1.5 mol/L), 30 °C, and a reaction time of 1 min. The characterizations of AgNPs were tested by UV-visible spectrophotometry, zeta potential, scanning electron microscope (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), and thermogravimetric (TG) analyses. Fourier transform infrared spectroscopy (FTIR) analysis showed that Ag<sup>+</sup> was reduced by the extracellular extracts, which consisted chiefly of soluble proteins and reducing sugars. In this work, AgNO<sub>3</sub> concentration played an important role in the physicochemical properties and antibacterial properties of AgNPs. Under the AgNO<sub>3</sub> concentration of 0.2 and 0.8 mol/L, the diameters of AgNPs were 3.8 ± 1.1 and 9.1 ± 2.9 nm, respectively. In addition, smaller-sized AgNPs showed higher antimicrobial properties, and the minimum inhibitory concentration (MIC) values against both <i>E. coli</i> and <i>S. aureus</i> were 0.32 mg/mL. Extracellular ; Silver nanoparticle ; Chemistry ; Aspergillus ; Nanoparticle ; Microbiology ; Nanotechnology ; Biology ; Biochemistry ; Materials science Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Advanced Nanomaterials in Catalysis
Authors: Merlina Thiessen | Volker Abetz
Source: Polymers (article, 2021-04-07)
Field: Materials Science — Polymers and Plastics

Influence of the Glass Transition Temperature and the Density of Crosslinking Groups on the Reversibility of Diels-Alder Polymer Networks The interest in self-healing, recyclable, and adaptable polymers is growing. This work addresses the reversibility of crosslink formation based on Diels-Alder reaction in copolymer networks containing furfuryl and maleimide groups, which represent the "diene" and the "dienophile," respectively. The copolymers are synthesized by atom transfer radical polymerization (ATRP) and free radical polymerization. The diene bearing copolymers are crosslinked either with a small molecule containing two dienophiles or with a dienophile bearing copolymer. The influence of the crosslinking temperature on the Diels-Alder reaction is analyzed. Furthermore, the influence of the glass transition temperature and the influence of the density of crosslinking groups on the thermo-reversibility of crosslinking are investigated by temperature dependent infrared spectroscopy and differential scanning calorimetry. It is shown that the reversibility of crosslinking is strongly influenced by the glass transition temperature of the system. Glass transition ; Maleimide ; Copolymer ; Polymer chemistry ; Atom-transfer radical-polymerization ; Materials science ; Differential scanning calorimetry ; Polymer ; Polymerization ; Diene ; Diels–Alder reaction ; Chemistry ; Organic chemistry ; Catalysis ; Composite material ; Thermodynamics Polymer composites and self-healing ; Advanced Polymer Synthesis and Characterization ; Photochromic and Fluorescence Chemistry
Authors: А. В. Богданов | В. Ф. Миронов
Source: Beilstein Journal of Organic Chemistry (review, 2021-07-06)
Field: Chemistry — Organic Chemistry

Recent advances in the application of isoindigo derivatives in materials chemistry In this review, the data on the application of isoindigo derivatives in the chemistry of functional materials are analyzed and summarized. These bisheterocycles can be used in the creation of organic solar cells, sensors, lithium ion batteries as well as in OFET and OLED technologies. The potentials of the use of polymer structures based on isoindigo as photoactive component in the photoelectrochemical reduction of water, as matrix for MALDI spectrometry and in photothermal cancer therapy are also shown. Data published over the past 5 years, including works published at the beginning of 2021, are given. Chemistry ; Photothermal therapy ; Nanotechnology ; Polymer ; Materials science ; Organic chemistry Synthesis and Biological Evaluation ; Antibiotics Pharmacokinetics and Efficacy ; Diverse Music Education Insights
Authors: J.L. Farinha Antunes | Karim Matos | S. Carvalho | A. Cavaleiro | Sandra Cruz | Fábio Ferreira
Source: Processes (article, 2021-11-09)
Field: Materials Science — Materials Chemistry

Carbon-Based Coatings in Medical Textiles Surface Functionalisation: An Overview The COVID-19 pandemic has further highlighted the need for antimicrobial surfaces, especially those used in a healthcare environment. Textiles are the most difficult surfaces to modify since their typical use is in direct human body contact and, consequently, some aspects need to be improved, such as wear time and filtration efficiency, antibacterial and anti-viral capacity, or hydrophobicity. To this end, several techniques can be used for the surface modification of tissues, being magnetron sputtering (MS) one of [hose that have been growing in the last years to meet the antimicrobial objective. The current state of the art available on textile functionalisation techniques, the improvements obtained by using MS, and the potential of diamond-like-carbon (DLC) coatings on fabrics for medical applications will be discussed in this review in order to contribute to a higher knowledge of functionalized textiles themes. Textile ; Materials science ; Coronavirus disease 2019 (COVID-19) ; Nanotechnology ; Surface modification ; Carbon fibers ; Sputter deposition ; Antimicrobial ; Diamond-like carbon ; Wound dressing ; Sputtering ; Composite material ; Engineering ; Mechanical engineering ; Chemistry ; Thin film ; Medicine Diamond and Carbon-based Materials Research ; Carbon Nanotubes in Composites ; Advanced Sensor and Energy Harvesting Materials
Authors: Naiyer Razmara | Alexsandro Kirch | Júlio Romano Meneghini | Caetano R. Miranda
Source: Energies (article, 2021-04-27)
Field: Materials Science — Materials Chemistry

Efficient CH4/CO2 Gas Mixture Separation through Nanoporous Graphene Membrane Designs Nanoporous graphene membranes have drawn special attention in the gas-separation processes due to their unique structure and properties. The complexity of the physical understanding of such membrane designs restricts their widespread use for gas-separation applications. In the present study, we strive to propose promising designs to face this technical challenge. In this regard, we investigated the permeation and separation of the mixture of adsorptive gases CO2 and CH4 through a two-stage bilayer sub-nanometer porous graphene membrane design using molecular dynamics simulation. A CH4/CO2 gashouse mixture with 80 mol% CH4 composition was generated using the benchmarked force-fields and was forced to cross through the porous graphene membrane design by a constant piston velocity. Three chambers are considered to be feeding, transferring, and capturing to examine the permeation and separation of molecules under the effect of the two-stage membrane. The main objective is to investigate the multistage membrane and bilayer effect simultaneously. The permeation and separation of the CO2 and CH4 molecules while crossing through the membrane are significantly influenced by the pore offset distance (W) and the interlayer spacing (H) of the bilayer nanoporous graphene membrane. Linear configurations (W = 0 Å) and those with the offset distance of 10 Å and 20 Å were examined by varying the interlayer spacing between 8 Å, 12 Å, and 16 Å. The inline configuration with an interlayer spacing of 12 Å is the most effective design among the examined configurations in terms of optimum separation performance and high CO2 and CH4 permeability. Furthermore, increasing the interlayer distance to 16 Å results in bulk-like behavior rather than membrane-like behavior, indicating the optimum parameters for high selectivity and permeation. Our findings present an appropriate design for the effective separation of CH4/CO2 gas mixtures by testing novel nanoporous graphene configurations. Membrane ; Nanoporous ; Permeation ; Graphene ; Materials science ; Gas separation ; Bilayer ; Chemical engineering ; Membrane technology ; Molecular dynamics ; Porosity ; Permeability (electromagnetism) ; Nanotechnology ; Chemical physics ; Composite material ; Chemistry ; Computational chemistry Graphene research and applications ; Nanopore and Nanochannel Transport Studies ; Membrane Separation and Gas Transport
Authors: Jie Wei | Xiaoqiang Sun | Hou Ben-xiang
Source: Stem Cells International (article, 2021-05-10)
Field: Materials Science — Biomaterials

Evaluation of Silk Fibroin-RGD-Stem Cell Factor Scaffold Effect on Adhesion, Migration, and Proliferation of Stem Cells of Apical Papilla This study explored the effects of a silk fibroin-RGD-stem cell factor (SF-RGD-SCF) scaffold on the migration, proliferation, and attachment of stem cells of apical papilla (SCAPs). SF, SF-RGD, SF-SCF, and SF-RGD-SCF scaffolds were prepared, and laser confocal microscopy was used to observe the adhesion and growth status of SCAPs on the scaffolds. Furthermore, the numbers of SCAPs on the scaffolds were counted by a digestion counting method to evaluate their proliferation. Cells on the SF-RGD-SCF scaffold proliferated more than those on the other scaffolds and showed a more obvious tendency to migrate to the scaffold’s deep porous structure after 7 d seeding. Live/dead cell staining results showed that almost all the adhered cells were alive after 7 d. Furthermore, cell counting showed that the number of cells on the SF-RGD-SCF scaffold was highest after both 1 and 7 d ( <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" id="M1"> <a:mi>P</a:mi> <a:mo>&lt;</a:mo> <a:mn>0.05</a:mn> </a:math> ). Thus, the SF-RGD-SCF composite is biocompatible and promotes the migration, adhesion, and proliferation of SCAPs, making it of potential use as a scaffold for cell-homing pulp regeneration. Fibroin ; Stem cell ; Cell biology ; Adhesion ; SILK ; Major duodenal papilla ; Stem cell factor ; Scaffold ; Dermal papillae ; Cell adhesion ; Chemistry ; Anatomy ; Biology ; Medicine ; Biomedical engineering ; Materials science ; Progenitor cell ; Hair follicle ; Composite material Silk-based biomaterials and applications ; Periodontal Regeneration and Treatments ; Wound Healing and Treatments
Authors: Meng Meng | Yuanwei Sun | Yuehui Li | Qichang An | Zhenzhen Wang | Zijian Lin | Fang Yang | Xuetao Zhu | Peng Gao | Jiandong Guo
Source: Nature Communications (article, 2021-04-27)
Field: Materials Science — Materials Chemistry

Three dimensional band-filling control of complex oxides triggered by interfacial electron transfer The d-band-filling of transition metals in complex oxides plays an essential role in determining their structural, electronic and magnetic properties. Traditionally, at the oxide heterointerface, band-filling control has been achieved via electrostatic modification in the structure of field-effect transistors or electron transfer, which is limited to the quasi-two-dimension at the interface. Here we report a three-dimensional (3D) band-filling control by changing the local lattice coordination in a designed oxide heterostructure. At the LaCoO<sub>3</sub>/LaTiO<sub>3</sub> heterointerface, due to the Fermi level mismatch, electrons transfer from LaTiO<sub>3</sub> to LaCoO<sub>3</sub>. This triggers destabilisation of the CoO<sub>6</sub> octahedrons, i.e. the formation of lattice configurations with a reduced Co valence. The associated oxygen migration results in the 3D topotactic phase transition of LaCoO<sub>3</sub>. Tuned by the thickness of LaTiO<sub>3</sub>, different crystalline phases and band-fillings of Co occur, leading to the emergence of different magnetic ground states. Heterojunction ; Electron transfer ; Condensed matter physics ; Materials science ; Oxide ; Electron ; Lattice (music) ; Destabilisation ; Electronic structure ; Fermi level ; Electronic band structure ; Band gap ; Chemical physics ; Chemistry ; Physics ; Physical chemistry Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics
Authors: Maria Letizia De Marco | Taizhi Jiang | Jie Fang | Sabrina Lacomme | Yuebing Zheng | Alexandre Baron | Brian A. Korgel | Philippe Barois | Glenna L. Drisko | Cyril Aymonier
Source: Advanced Functional Materials (article, 2021-02-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Broadband Forward Light Scattering by Architectural Design of Core–Shell Silicon Particles A goal in the field of nanoscale optics is the fabrication of nanostructures with strong directional light scattering at visible frequencies. Here, the synthesis of Mie-resonant core-shell particles with overlapping electric and magnetic dipole resonances in the visible spectrum is demonstrated. The core consists of silicon surrounded by a lower index silicon oxynitride (SiO<sub><i>x</i></sub>N<sub><i>y</i></sub>) shell of an adjustable thickness. Optical spectroscopies coupled to Mie theory calculations give the first experimental evidence that the relative position and intensity of the magnetic and electric dipole resonances are tuned by changing the core-shell architecture. Specifically, coating a high-index particle with a low-index shell coalesces the dipoles, while maintaining a high scattering efficiency, thus generating broadband forward scattering. This synthetic strategy opens a route toward metamaterial fabrication with unprecedented control over visible light manipulation. Materials science ; Mie scattering ; Scattering ; Metamaterial ; Light scattering ; Optics ; Nanophotonics ; Silicon ; Plasmon ; Optoelectronics ; Refractive index ; Physics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Advanced Antenna and Metasurface Technologies