jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dexiang Zhang | Terence Tieu | Lars Esser | Marcin Wojnilowicz | Chieh-Hua Lee | Anna Cifuentes‐Rius | Helmut Thissen | Nicolas H. Voelcker
Source: ACS Applied Materials & Interfaces (article, 2022-12-05)
Field: Materials Science — Materials Chemistry

Differential Surface Engineering Generates Core–Shell Porous Silicon Nanoparticles for Controlled and Targeted Delivery of an Anticancer Drug An approach to differentially modify the internal surface of porous silicon nanoparticles (pSiNPs) with hydrophobic dodecene and the external surface with antifouling poly-<i>N</i>-(2-hydroxypropyl) acrylamide (polyHPAm) as well as a cell-targeting peptide was developed. Specifically, to generate these core-shell pSiNPs, the interior surface of a porous silicon (pSi) film was hydrosilylated with 1-dodecene, followed by ultrasonication to create pSiNPs. The new external surfaces were modified by silanization with a polymerization initiator, and surface-initiated atom transfer radical polymerization was performed to introduce polyHPAm brushes. Afterward, a fraction of the polymer side chain hydroxyl groups was activated to conjugate cRGDfK─a peptide with a high affinity and selectivity for the α<sub>ν</sub>β<sub>3</sub> integrin receptor that is overexpressed in prostate and melanoma cancers. Finally, camptothecin, a hydrophobic anti-cancer drug, was successfully loaded into the pores. This drug delivery system showed excellent colloidal stability in a cell culture medium, and the <i>in vitro</i> drug release kinetics could be fine-tuned by the combination of internal and external surface modifications. <i>In vitro</i> studies by confocal microscopy and flow cytometry revealed improved cellular association attributed to cRGDfK. Furthermore, the cell viability results showed that the drug-loaded and peptide-functionalized nanoparticles had enhanced cytotoxicity toward a C4-2B prostate carcinoma cell line in both 2D cell culture and a 3D spheroid model. Materials science ; Porous silicon ; Drug delivery ; Nanotechnology ; Nanoparticle ; Shell (structure) ; Targeted drug delivery ; Core (optical fiber) ; Silicon ; Porosity ; Surface modification ; Chemical engineering ; Composite material ; Optoelectronics ; Engineering Silicon Nanostructures and Photoluminescence ; Nanowire Synthesis and Applications ; Nanoparticle-Based Drug Delivery
Authors: Qudsia Rasheed | Huma Ajab | Maria Farooq | Sohail Anjum Shahzad | Asim Yaqub
Source: Applied Nanoscience (article, 2022-08-12)
Field: Materials Science — Materials Chemistry

Fabrication of colorimetric sensor using Fe3O4 @ Musa paradisiaca L. nanoparticles for detecting hydrogen peroxide: an application in environmental and biological samples Detection limit ; Hydrogen peroxide ; Nanochemistry ; Nanocomposite ; Materials science ; Naked eye ; Zeta potential ; Tap water ; Selectivity ; Nuclear chemistry ; Colorimeter ; Nanotechnology ; Nanoparticle ; Chemistry ; Chromatography ; Chemical engineering ; Analytical Chemistry (journal) ; Catalysis ; Organic chemistry ; Optics ; Environmental science Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Biosensors and Analytical Detection
Authors: Shengru Chen | Qinghua Zhang | Xujing Li | Jiali Zhao | Shan Lin | Qiao Jin | Haitao Hong | Amanda Huon | Timothy Charlton | Qian Li | Wensheng Yan | Jiaou Wang | Chen Ge | Can Wang | Bao‐Tian Wang | M. R. Fitzsimmons | Haizhong Guo | Lin Gu | Wen Yin | Kuijuan Jin | Er‐Jia Guo
Source: Science Advances (article, 2022-10-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Atomically engineered cobaltite layers for robust ferromagnetism Emergent phenomena at heterointerfaces are directly associated with the bonding geometry of adjacent layers. Effective control of accessible parameters, such as the bond length and bonding angles, offers an elegant method to tailor competing energies of the electronic and magnetic ground states. In this study, we construct unit-thick syntactic layers of cobaltites within a strongly tilted octahedral matrix via atomically precise synthesis. The octahedral tilt patterns of adjacent layers propagate into cobaltites, leading to a continuation of octahedral tilting while maintaining substantial misfit tensile strain. These effects induce severe rumpling within an atomic plane of neighboring layers, further triggering the electronic reconstruction between the splitting orbitals. First-principles calculations reveal that the cobalt ions transit to a higher spin state level upon octahedral tilting, resulting in robust ferromagnetism in ultrathin cobaltites. This work demonstrates a design methodology for fine-tuning the lattice and spin degrees of freedom in correlated quantum heterostructures by exploiting epitaxial geometric engineering. Cobaltite ; Materials science ; Ferromagnetism ; Octahedron ; Condensed matter physics ; Heterojunction ; Manganite ; Atomic orbital ; Ground state ; Spin states ; Crystallography ; Physics ; Crystal structure ; Chemistry ; Atomic physics ; Electron Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Ferroelectric and Negative Capacitance Devices
Authors: R. Sylvia Reena | A. Aslinjensipriya | S. Grace Infantiya | J. Daniel John Britto | M. Jose | S. Jerome Das
Source: Materials Today Proceedings (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Visible- light active zinc doped cobalt oxide (Zn-Co3O4) nanoparticles for photocatalytic and photochemical activity Materials science ; Cobalt ; Photocatalysis ; Photodegradation ; Nanoparticle ; Spinel ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Metallurgy ; Catalysis Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; ZnO doping and properties
Authors: Sonia Ilieva | Meglena I. Kandinska | Aleksey Vasilev | Diana Cheshmedzhieva
Source: Photochem (article, 2022-03-04)
Field: Chemistry — Physical and Theoretical Chemistry

Theoretical Modeling of Absorption and Fluorescent Characteristics of Cyanine Dyes The rational design of cyanine dyes for the fine-tuning of their photophysical properties undoubtedly requires theoretical considerations for understanding and predicting their absorption and fluorescence characteristics. The present study aims to assess the applicability and accuracy of several DFT functionals for calculating the absorption and fluorescence maxima of monomethine cyanine dyes. Ten DFT functionals and different basis sets were examined to select the proper theoretical model for calculating the electronic transitions of eight representative molecules from this class of compounds. The self-aggregation of the dyes was also considered. The pure exchange functionals (M06L, HFS, HFB, B97D) combined with the triple-zeta basis set 6-311+G(2d,p) showed the best performance during the theoretical estimation of the absorption and fluorescent characteristics of cyanine dyes. Cyanine ; Fluorescence ; Absorption (acoustics) ; Chemistry ; Photochemistry ; Basis set ; Basis (linear algebra) ; Biological system ; Materials science ; Computational chemistry ; Density functional theory ; Chemical physics ; Mathematics ; Physics ; Optics Photochemistry and Electron Transfer Studies ; Porphyrin and Phthalocyanine Chemistry ; Spectroscopy and Quantum Chemical Studies
Authors: Kui Wang | Xin Meng | Xing Jing Zhang
Source: Materials Today Chemistry (article, 2022-11-03)
Field: Materials Science — Materials Chemistry

Water-soluble multifunctional red luminescent materials constructed by macrocycle–ligand–lanthanide synergetic assembly strategy Lanthanide ; Luminescence ; Ligand (biochemistry) ; Materials science ; Water soluble ; Nanotechnology ; Chemistry ; Combinatorial chemistry ; Chemical engineering ; Organic chemistry ; Biochemistry ; Optoelectronics ; Receptor ; Engineering Lanthanide and Transition Metal Complexes ; Luminescence and Fluorescent Materials ; Luminescence Properties of Advanced Materials
Authors: Ki Jin Nam | Hyun Jung Yu | Seungho Yu | Jeongho Seong | Seok‐Jhin Kim | Ki Chul Kim | Jong Suk Lee
Source: Small Methods (article, 2022-09-01)
Field: Chemistry — Inorganic Chemistry

In Situ Synthesis of Multivariate Zeolitic Imidazolate Frameworks for C<sub>2</sub>H<sub>4</sub>/C<sub>2</sub>H<sub>6</sub> Kinetic Separation Herein, a new approach for the in situ synthesis of zeolitic imidazolate framework (ZIF) nanoparticles with triple ligands, referred to as Sogang ZIF-8 (SZIF-8), is reported for enhanced C<sub>2</sub> H<sub>4</sub> /C<sub>2</sub> H<sub>6</sub> kinetic separation. SZIF-8 consists of tetrahedral zinc metals coordinated with tri-butyl amine (TBA), 2,4-dimethylimidazole (DIm), and 2-methylimidazole (MIm). SZIF-8(x) with different DIm contents in x (up to 23.2 mol%) are synthesized in situ because TBA preferably deprotonates DIm ligands due to the much lower pK<sub>a</sub> of DIm over MIm, allowing for the Zn-DIm coordination. The Zn-DIm coordination reduces the window size of ZIF-8 with suppressed linker flipping motion due to bulky DIm ligands and simultaneously enhances the interfacial interaction between 6FDA-DAM polyimide (6FDA) and SZIF-8 via electron donor-acceptor interactions. Consequently, 6FDA/SZIF-8(13) mixed matrix membrane exhibits an excellent C<sub>2</sub> H<sub>4</sub> permeability of 60.3 Barrer and C<sub>2</sub> H<sub>4</sub> /C<sub>2</sub> H<sub>6</sub> selectivity of 4.5. The temperature-dependent transport characterization reveals that such excellent C<sub>2</sub> H<sub>4</sub> /C<sub>2</sub> H<sub>6</sub> kinetic separation is attained by the enhancement in size discrimination-based energetic selectivity. Our hybrid multi-ligand approach can offer a useful tool for the fine-tuning of molecular structures and textural properties of other metal organic frameworks. Zeolitic imidazolate framework ; Imidazolate ; Selectivity ; Metal-organic framework ; Linker ; Materials science ; Ligand (biochemistry) ; In situ ; Chemistry ; Crystallography ; Chemical engineering ; Physical chemistry ; Adsorption ; Inorganic chemistry ; Catalysis ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Boron and Carbon Nanomaterials Research ; MXene and MAX Phase Materials
Authors: Gosuke Washino | Miguel A. Soto | Siad Wolff | Mark J. MacLachlan
Source: Communications Chemistry (article, 2022-11-21)
Field: Chemistry — Organic Chemistry

Preprogrammed assembly of supramolecular polymer networks via the controlled disassembly of a metastable rotaxane In our daily life, some of the most valuable commodities are preprogrammed or preassembled by a manufacturer; the end-user puts together the final product and gathers properties or function as desired. Here, we present a chemical approach to preassembled materials, namely supramolecular polymer networks (SPNs), which wait for an operator's command to organize autonomously. In this prototypical system, the controlled disassembly of a metastable interlocked molecule (rotaxane) liberates an active species to the medium. This species crosslinks a ring-containing polymer and assembles with a reporting macrocycle to produce colorful SPNs. We demonstrate that by using identical preprogrammed systems, one can access multiple supramolecular polymer networks with different degrees of fluidity (μ<sup>*</sup> = 2.5 to 624 Pa s<sup>-1</sup>) and color, all as desired by the end-user. Rotaxane ; Supramolecular chemistry ; Polymer ; Metastability ; Polymer network ; Nanotechnology ; Ring (chemistry) ; Computer science ; Supramolecular polymers ; Chemistry ; Molecule ; Materials science ; Organic chemistry Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Advanced Polymer Synthesis and Characterization
Authors: Manasi Roy | Amit Adhikary | Sayan Saha | Raju Mondal
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Biomaterials

Toxic metal–organic gels using a unique pyridine–pyrazole based ligand with Pb(<scp>ii</scp>), Cd(<scp>ii</scp>) and Hg(<scp>ii</scp>) salts: multi-stimuli responsiveness and toxic dye adsorption The work presents herein the LMWG property of pyridine–pyrazole containing Schiff base ligand in presence of toxic heavy metals like Pb, Cd and Hg. These MOGs exhibited gel based remarkable toxic dye adsorption and multi-stimuli responsiveness. Pyrazole ; Pyridine ; Chemistry ; Ligand (biochemistry) ; Metal ; Adsorption ; Schiff base ; Nuclear chemistry ; Inorganic chemistry ; Polymer chemistry ; Medicinal chemistry ; Organic chemistry ; Biochemistry ; Receptor Supramolecular Self-Assembly in Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Kenan Gören | Mehmet Bağlan | İsmail Čakmak
Source: Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2022-08-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical Investigation of 1H and 13C NMR Spectra of Diethanol Amine Dithiocarbamate RAFT Agent In this study, quantum chemical studies of diethanolamine dithiocarbamate (DADC) RAFT compound were carried out. For this purpose, the composite was optimized by using the DFT / B3LYP method 6-311G and the B3PW91 method SDD basis set. By using the optimized structure obtained according to the GIAO method, 1H and 13C NMR chemical shift values in the gas phase were calculated. According to the results obtained, it was seen that the theoretical data were coherent with the experimental data. In addition, in the theoretical part of the study, the FT-IR frequency values of the compound synthesized by using the same methods and basic set were compared experimentally and theoretically. In addition, the structure details and analysis of molecules, electronic properties such as HOMO and LUMO energies, molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the initial hyperpolarizability (β) values of the studied molecule were calculated by using ab initio quantum mechanical calculations. In addition, the calculated results show that the (DADC) molecule can have nonlinear optical (NLO) behavior with nonzero values. Neutral Band Orbital (NBO) analysis has been calculated with DFT / B3PW91/SDD basis set. Hyperpolarizability ; Basis set ; Dithiocarbamate ; Molecule ; Natural bond orbital ; Ab initio ; Computational chemistry ; Chemistry ; Diethanolamine ; Carbon-13 NMR ; Chemical shift ; Molecular orbital ; Physical chemistry ; HOMO/LUMO ; ONIOM ; Density functional theory ; Polarizability ; Organic chemistry Nonlinear Optical Materials Research ; Organometallic Compounds Synthesis and Characterization ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Marzio Rancan | Maria Rando | Luigi Bosi | Alice Carlotto | Roberta Seraglia | Jacopo Tessarolo | Silvia Carlotto | Guido H. Clever | Lidia Armelao
Source: Inorganic Chemistry Frontiers (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Dynamic lanthanide exchange between quadruple-stranded cages: the effect of ionic radius differences on kinetics and thermodynamics [Ln 2 L 4 ] 2− helicates easily undergo transmetalation. The lanthanide ionic radius difference (ΔEIR) strongly affects the kinetics of the dynamic process while the thermodynamics is independent and mainly entropy driven. Lanthanide ; Kinetics ; Thermodynamics ; Ionic radius ; Chemistry ; Transmetalation ; RADIUS ; Entropy (arrow of time) ; Ionic bonding ; Critical radius ; Physical chemistry ; Physics ; Ion ; Catalysis ; Organic chemistry ; Classical mechanics ; SPHERES Lanthanide and Transition Metal Complexes ; Supramolecular Chemistry and Complexes ; Radioactive element chemistry and processing
Authors: Limin He | Yangdong Wang | Can Wang | Zhicheng Liu | Zaiku Xie
Source: Frontiers in Chemistry (article, 2022-11-02)
Field: Chemistry — Organic Chemistry

Pyridinic nitrogen dominated doping on Pd/carbon catalysts for enhanced hydrogenation performance The hydrogenation of 4-carboxylbenzaldehyde over Pd catalysts is a crucial process during the production of pure terephthalic acid. Herein, ZIF-8 derived carbon materials (NC) with adjustable N types were synthesized and used as the supports of Pd catalysts. Pd supported on NC with 50.5% of pyridinic N exhibited best hydrogenation activity with a TOF value of 4.1 min<sup>-1</sup>. The microstructures of NC support and electronic structures of Pd in Pd/NC were investigated by techniques such as XRD, N<sub>2</sub> physisorption, XPS, H<sub>2</sub>-O<sub>2</sub> titration and TEM. The nitrogen species in CN surface not only can adjust chemical state and dispersion of Pd nanoparticles (NPs), but also promote the adsorption and activation capability of H<sub>2</sub> molecular. Besides, the ratio of Pd<sup>0</sup>/Pd<sup>2+</sup> and Pd dispersion were closely correlated with pyridinic nitrogen content. The improvement in hydrogenation activity and stability of Pd/CN catalyst in relative to Pd/C were ascribed to the synergistic effect of pyridinic nitrogen and active site Pd<sup>0</sup>. Catalysis ; Physisorption ; Adsorption ; Dispersion (optics) ; Carbon fibers ; Titration ; Chemistry ; Terephthalic acid ; Nitrogen ; X-ray photoelectron spectroscopy ; Nanoparticle ; Inorganic chemistry ; Chemical engineering ; Materials science ; Organic chemistry ; Nanotechnology Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Catalysis for Biomass Conversion
Authors: Kristýna Kolouchová | Ondřej Groborz | Miroslav Šlouf | Vı́t Herynek | Laurens Parmentier | David Babuka | Zulfiya Černochová | Filip Koucký | Ondřej Sedláček | Martin Hrubý | Richard Hoogenboom | Sandra Van Vlierberghe
Source: Chemistry of Materials (article, 2022-12-13)
Field: Materials Science — Materials Chemistry

Thermoresponsive Triblock Copolymers as Widely Applicable <sup>19</sup>F Magnetic Resonance Imaging Tracers Fluorine-19 magnetic resonance imaging (19F MRI) has emerged as a promising noninvasive diagnostic tool, broadening the diagnostic possibilities of commonly used proton MRI. Despite the potential of 19F MRI, an ideal tracer paving the way toward the entry of this method into common medical practice is yet to be developed. In this study, we report on a series of polymeric systems based on thermoresponsive poly[N-(2,2-difluoroethyl)acrylamide] (PDFEA), a polymer considered to be an ideal tracer for 19F MRI. The described systems are designed as BAB triblock copolymers, where B corresponds to thermoresponsive PDFEA blocks and A is a hydrophilic poly(ethylene glycol) block. These BAB triblock copolymers are able to form nanoparticles in dilute aqueous solutions, which undergo a transition into physically cross-linked hydrogels upon increasing the polymer concentration. Since thermoresponsive particle- and hydrogel-based systems are applicable in a wide range of biomedical applications, we created a diagnostic system with potential therapeutic properties (theranostic) as a widely tunable platform through straightforward synthesis while serving a multitude of applications. We analyzed the effect of the BAB block ratio on the self-assembly, thermoresponsiveness, and mechanical properties of the studied hydrogels, together with their suitability for 19F MRI. Finally, their biocompatibility was assessed on a relevant cell line. Copolymer ; Self-healing hydrogels ; Materials science ; Biocompatibility ; Polymer ; Nanoparticle ; Ethylene glycol ; Magnetic resonance imaging ; Nanotechnology ; Polymer chemistry ; Chemistry ; Organic chemistry Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Advanced NMR Techniques and Applications
Authors: He‐Qi Zheng | Lin Zhang | Mengting Lu | Xiaoyan Xiao | Yu Yang | Yuanjing Cui | Guodong Qian
Source: Research (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

Precise Design and Deliberate Tuning of Turn-On Fluorescence in Tetraphenylpyrazine-Based Metal−Organic Frameworks The manipulation on turn-on fluorescence in solid state materials attracts increasing interests owing to their widespread applications. Herein we report how the nonradiative pathways of tetraphenylpyrazine (TPP) units in metal-organic frameworks (MOFs) systems could be hindered through a topological design approach. Two MOFs single crystals of different topology were constructed via the solvothermal reaction of a TPP-based 4,4',4<sup>″</sup>,4<sup>‴</sup>-(pyrazine-2,3,5,6-tetrayl) tetrabenzoic acid (H<sub>4</sub>TCPP) ligand and metal cations, and their mechanisms of formation have been explored. Compared with the innate low-frequency vibrational modes of flu net Tb-TCPP-1, such as phenyl ring torsions and pyrazine twists, Tb-TCPP-2 adopts a shp net, so the dihedral angle of pyrazine ring and phenyl arms is larger, and the center pyrazine ring in TPP unit is coplanar, which hinders the radiationless decay of TPP moieties in Tb-TCPP-2. Thereby Tb-TCPP-2 exhibits a larger blue-shifted fluorescence and a higher fluorescence quantum yield than Tb-TCPP-1, which is consistent with the reduced nonradiative pathways. Furthermore, Density functional theory (DFT) studies also confirmed aforementioned tunable turn-on fluorescence mechanism. Our work constructed TPP-type MOFs based on a deliberately topological design approach, and the precise design of turn-on fluorescence holds promise as a strategy for controlling nonradiative pathways. Pyrazine ; Dihedral angle ; Fluorescence ; Ring (chemistry) ; Metal-organic framework ; Turn (biochemistry) ; Density functional theory ; Ligand (biochemistry) ; Chemistry ; Quantum yield ; Metal ; Molecular switch ; Yield (engineering) ; Photochemistry ; Topology (electrical circuits) ; Materials science ; Crystallography ; Computational chemistry ; Stereochemistry ; Molecule ; Organic chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection
Authors: Lewis E. MacKenzie | Diana T. Alvarez-Ruiz | Róbert Pál
Source: Royal Society Open Science (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Low-temperature open-air synthesis of PVP-coated NaYF <sub>4</sub> :Yb,Er,Mn upconversion nanoparticles with strong red emission Cubic (α-phase) NaYF<sub>4</sub>:Yb,Er upconversion nanoparticles (UCNPs) are uniquely suited to biophotonics and biosensing applications due to their near-infrared excitation and visible red emission (<i>λ</i> <sub>ex</sub> approx. 660 nm), enabling detection via thick overlying tissue with no bio-autofluorescence. However, UCNP synthesis typically requires high temperatures in combination with either high pressure reaction vessels or an inert atmosphere. Here, we report synthesis of α-phase NaYF<sub>4</sub>:Yb,Er,Mn UCNPs via the considerably more convenient PVP40-mediated route; a strategy that requires modest temperatures and relatively short reaction time (160°C, 2 h) in open air, with Mn<sup>2+</sup> co-doping serving to greatly enhance red emission. The optimal Mn<sup>2+</sup> co-doping level was found to be 35 mol %, which decreased the average maximum UCNP Feret diameter from 42 ± 11 to 36 ± 15 nm; reduced the crystal lattice parameter, <i>a</i>, from 5.52 to 5.45 Å; and greatly enhanced UCNP red/green emission ratio in EtOH by a factor of 5.6. The PVP40 coating enabled dispersal in water and organic solvents and can be exploited for further surface modification (e.g. silica shell formation). We anticipate that this straightforward UCNP synthesis method for producing strongly red-emitting UCNPs will be particularly beneficial for deep tissue biophotonics and biosensing applications. Nanoparticle ; Photon upconversion ; Materials science ; Chemical engineering ; Nanotechnology ; Optoelectronics ; Luminescence Luminescence Properties of Advanced Materials ; Solid State Laser Technologies ; Inorganic Fluorides and Related Compounds