jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ammasi Arunkumar | Xue‐Hai Ju
Source: Computational and Theoretical Chemistry (article, 2024-03-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optoelectronic properties of acceptor fine-tuning via benzothiadiazole efficient D-A-A-based materials for solar cells with non-linear optical activity by TD-DFT method Hyperpolarizability ; Chemistry ; Malononitrile ; Polarizability ; Acceptor ; Moiety ; Density functional theory ; Organic solar cell ; Molecule ; Band gap ; Photovoltaic system ; Dye-sensitized solar cell ; Computational chemistry ; Open-circuit voltage ; Photochemistry ; Optoelectronics ; Physical chemistry ; Voltage ; Stereochemistry ; Organic chemistry ; Materials science ; Condensed matter physics ; Physics Nonlinear Optical Materials Research ; Organic Electronics and Photovoltaics ; Conducting polymers and applications
Authors: Mingzhao Li | Xiaoyi Jing | Jiehui Xia | Tian Qi | Qiang Zhang | Bingnan Wang | Anjun Qin | Ben Zhong Tang
Source: Angewandte Chemie International Edition (article, 2024-08-06)
Field: Materials Science — Polymers and Plastics

Water‐Involved Carbon‐Nitrogen Triple‐Bond Monomer Based Polymerization toward Processable Functional Polyamides under Ambient Conditions Polyamide plays a pivotal role in engineering thermoplastics. Constrained by the harsh conditions and arduous procedures for its industrial synthesis, developing facile synthesis of polyamides is still challengeable and holds profound significance. Herein, we successfully utilized water as one of the monomers to synthesize functional polyamides under ambient conditions. A powerful multicomponent polymerization of water, isocyanides, and chlorooximes was established in phosphate-buffered saline. Soluble and thermally stable polyamides with high weight-average molecular weights (up to 53 900) were obtained in excellent yields (up to 95 %). The polymerization exhibits unique polymerization-induced emission characteristics, successfully converting non-emissive monomers into unconventional emissive polymers. Notably, the resultant polyamides could undergo effective post-modification via the hydroxyl-yne click reaction. By incorporating various functional groups into the polyamide, its emission color could be fine-tuned from blue to green and to red. Remarkably, the refractive index (n) of the polyamide at 589 nm could be increased from 1.6173 to 1.7227 and the Δn could be unprecedentedly as high as 0.1054 for non-heavy atom-containing polymers after post-modification, and its micron-thick films exhibited excellent transparency in the visible region. Thus, this work not only establishes a powerful polymerization toward novel polyamides but also opens up an avenue for their versatile functionalization. Polyamide ; Monomer ; Polymerization ; Polymer chemistry ; Nitrogen ; Carbon fibers ; Materials science ; Chemical engineering ; Polymer ; Chemistry ; Organic chemistry ; Composite material ; Composite number Synthesis and properties of polymers ; Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties
Authors: B.H. Liu | Dongmei Lv | Yanlan Wang | Weiya Li | Yu-Wei Sun | Zhan‐Wei Li
Source: Langmuir (article, 2024-03-12)
Field: Chemistry — Organic Chemistry

Surface Engineering and Programmed Self-Assembly of Silica Nanoparticles with Controllable Polystyrene/Poly(4-vinybenzyl azide) Patches The programmed self-assembly of patchy nanoparticles (NPs) through a bottom-up approach is an efficient strategy for producing highly organized materials with a predetermined architecture. Herein, we report the preparation of di- and trivalent silica NPs with polystyrene (PS)/poly(4-vinylbenzyl azide) (PVBA) patches and assemble them in a THF mixture by lowering the solvent quality. Silica-PS/PVBA colloidal hybrid clusters were synthesized through the seeded growth emulsion copolymerization of styrene and 4-vinylbenzyl azide (VBA) in varying ratios. Subsequently, macromolecules on silica NPs originating from the copolymerization of growing PS or PVBA chains with the surface-grafted MMS compatibilizer are engineered by fine-tuning of polymer compositions or adjustment of solvent qualities. Moreover, multistage silica regrowth of tripod and tetrapod allowed a fine control of the patch-to-particle size ratio ranging from 0.69 to 1.54. Intriguingly, patchy silica NPs (1-, 2-, 3-PSNs) rather than hybrid clusters are successfully used as templates for multistep regrowth experiments, leading to the formation of silica NPs with a new morphology and size controllable PVBA/PS patches. Last but not least, combined with mesoscale dynamics simulations, the self-assembly kinetics of 2-PSN and 3-PSN into linear colloidal polymers and honeycomb-like lattices are studied. This work paves a new avenue for constructing colloidal polymers with a well-defined sequence and colloidal crystals with a predetermined architecture. Polystyrene ; Azide ; Nanoparticle ; Chemical engineering ; Polymer chemistry ; Materials science ; Nanotechnology ; Self-assembly ; Surface (topology) ; Chemistry ; Polymer ; Organic chemistry ; Engineering Nanomaterials for catalytic reactions ; Nanoparticle-Based Drug Delivery ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Patrick Larpent | Lorenzo Codan | Jameson R. Bothe | Luca Iuzzolino | Suzette A. Pabit | Sudipta Gupta | Thierry Fischmann | Yongchao Su | Paul Reichert | Dirk Stueber | Aaron Cote
Source: Molecular Pharmaceutics (article, 2024-07-03)
Field: Materials Science — Materials Chemistry

Small-Angle X-ray Scattering as a Powerful Tool for Phase and Crystallinity Assessment of Monoclonal Antibody Crystallites in Support of Batch Crystallization Crystalline suspensions of monoclonal antibodies (mAbs) have great potential to improve drug substance isolation and purification on a large scale and to be used for drug delivery via high-concentration formulations. Crystalline mAb suspensions are expected to have enhanced chemical and physical properties relative to mAb solutions delivered intravenously, making them attractive candidates for subcutaneous delivery. In contrast to small molecules, the development of protein crystalline suspensions is not a widely used approach in the pharmaceutical industry. This is mainly due to the challenges in finding crystalline hits and the suboptimal physical properties of the resulting crystallites when hits are found. Modern advances in instrumentation and increased knowledge of mAb crystallization have, however, resulted in higher probabilities of discovering crystal forms and improving their particle properties and characterization. In this regard, physical, analytical characterization plays a central role in the initial steps of understanding and later optimizing the crystallization of mAbs and requires careful selection of the appropriate tools. This contribution describes a novel crystal structure of the antibody pembrolizumab and demonstrates the usefulness of small-angle X-ray scattering (SAXS) for characterizing its crystalline suspensions. It illustrates the advantages of SAXS when used to (i) confirm crystallinity and crystal phase of crystallites produced in batch mode; (ii) confirm crystallinity under various conditions and detect variations in crystal phases, enabling fine-tuning of the crystallizations for phase control across multiple batches; (iii) monitor the physical response and stability of the crystallites in suspension with regard to filtration and washing; and (iv) monitor the physical stability of the crystallites upon drying. Overall, this work highlights how SAXS is an essential tool for mAb crystallization characterization. Crystallite ; Crystallinity ; Crystallization ; Monoclonal antibody ; Small-angle X-ray scattering ; Materials science ; Phase (matter) ; Scattering ; Crystallography ; X-ray ; Wide-angle X-ray scattering ; Chemical engineering ; Chemistry ; Antibody ; Optics ; Physics ; Medicine ; Organic chemistry ; Small-angle neutron scattering ; Immunology ; Engineering Enzyme Structure and Function ; Crystallization and Solubility Studies ; Protein purification and stability
Authors: Xiguang Yang | Dandan Guo | Xiaotian Ji | Changying Shi | Jennifer M. Messina | Liye Suo | Juntao Luo
Source: Acta Biomaterialia (article, 2024-03-05)
Field: Chemistry — Organic Chemistry

Telodendrimer functionalized hydrogel platform for sustained antibiotics release in infection control Antibiotics ; Self-healing hydrogels ; Materials science ; Wound healing ; Controlled release ; Drug ; Biomedical engineering ; Pharmacology ; Medicine ; Nanotechnology ; Microbiology ; Surgery ; Biology Antimicrobial agents and applications ; Wound Healing and Treatments ; Antimicrobial Peptides and Activities
Authors: Fuhua Huang | Cong Liu | Zhuoya Zhao | Li Wang | Jinglai Zhang | Hans Ågren | Jerker Widengren | Haichun Liu
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Morphology controlled synthesis of Fe<sup>3+</sup>-doped upconversion nanomaterials This work details the synthesis of paramagnetic upconversion nanoparticles doped with Fe<sup>3+</sup> in various morphologies <i>via</i> the thermal decomposition method, followed by comprehensive characterization of their structures, optical properties and magnetism using diverse analytical techniques. Our findings demonstrate that by precisely modulating the ratio of oleic acid to octadecene in the solvent, one can successfully obtain hexagonal nanodiscs with a consistent and well-defined morphology. Further adjustments in the oleic acid to octadecene ratio, coupled with fine-tuning of the Na<sup>+</sup>/F<sup>-</sup> ratio, led to the production of small-sized nanorods with uniform morphology. Significantly, all Fe<sup>3+</sup>-doped nanoparticles displayed pronounced paramagnetism, with magnetic susceptibility measurements at 1 T and room temperature of 0.15 emu g<sup>-1</sup> and 0.14 emu g<sup>-1</sup> for the nanodiscs and nanorods, respectively. To further enhance their magnetic properties, we replaced the Y-matrix with a Gd-matrix, and by fine-tuning the oleic acid/octadecene and Na<sup>+</sup>/F<sup>-</sup> ratios, we achieved nanoparticles with uniform morphology. The magnetic susceptibility was 0.82 emu g<sup>-1</sup> at 1 T and room temperature. Simultaneously, we could control the nanoparticle size by altering the synthesis temperature. These upconversion nanostructures, characterized by both paramagnetic properties and regular morphology, represent promising dual-mode nanoprobe candidates for optical biological imaging and magnetic resonance imaging. Nanomaterials ; Doping ; Morphology (biology) ; Photon upconversion ; Materials science ; Nanotechnology ; Chemical engineering ; Chemistry ; Optoelectronics ; Geology ; Engineering Luminescence Properties of Advanced Materials ; Nuclear materials and radiation effects ; Catalytic Processes in Materials Science
Authors: Meysam T. Chorsi | Will Linthicum | Alexandra Pozhidaeva | Caitlyn Mundrane | Vikram Khipple Mulligan | Yihang Chen | Pouya Tavousi | Vitaliy Gorbatyuk | Olga Vinogradova | Jeffrey C. Hoch | Bryan D. Huey | Thanh D. Nguyen | H. Tom Soh | Kazem Kazerounian | Horea Ilieş
Source: Nano Today (article, 2024-04-01)
Field: Materials Science — Biomaterials

Ultra-confined controllable cyclic peptides as supramolecular biomaterials Supramolecular chemistry ; Rational design ; Nanotechnology ; Molecule ; Materials science ; Smart material ; Self-assembly ; Biomimetics ; Chemistry Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Chemical Synthesis and Analysis
Authors: Xueqi Wang | Tao Wang | Yingnan Feng | Luyao Zhang | Zhi-Ping Zhao
Source: Sustainable materials and technologies (article, 2024-02-02)
Field: Materials Science — Materials Chemistry

Recent progress on fabrication and applications of advanced block copolymer membranes Membrane ; Copolymer ; Materials science ; Nanotechnology ; Polymer ; Chemical engineering ; Chemistry ; Engineering ; Composite material Block Copolymer Self-Assembly ; Membrane Separation and Gas Transport ; Membrane Separation Technologies
Authors: Feng Ye | Shuanshi Fan | Xuemei Lang | Yanhong Wang | Gang Li
Source: Separation and Purification Technology (article, 2024-04-03)
Field: Chemistry — Inorganic Chemistry

Organic template residues confined in silicalite-1 zeolite membranes for tuning pore structures and boosting H2/CO2 separation Zeolite ; Boosting (machine learning) ; Membrane ; Chemical engineering ; Materials science ; Separation (statistics) ; Chemistry ; Organic chemistry ; Catalysis ; Artificial intelligence ; Computer science ; Engineering Zeolite Catalysis and Synthesis ; Membrane Separation and Gas Transport ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Yunxia Liu | Guandong Wu | Rile Ge | Xunzhu Jiang | Lin Li | Tamao Ishida | Toru Murayama | Botao Qiao | Junhu Wang
Source: ACS Applied Materials & Interfaces (article, 2024-04-17)
Field: Materials Science — Materials Chemistry

Highly Active and Sintering-Resistant Pt Clusters Supported on FeO<sub><i>x</i></sub>–Hydroxyapatite Achieved by Tailoring Strong Metal–Support Interactions The catalytic performance of supported metal catalysts is closely related to their structure. While Pt-based catalysts are widely used in many catalytic reactions because of their exceptional intrinsic activity, they tend to deactivate in high-temperature reactions, requiring a tedious and expensive regeneration process. The strong metal-support interaction (SMSI) is a promising strategy to improve the stability of supported metal nanoparticles, but often at the price of the activity due to either the coverage of the active sites by support overlay and/or the too-strong metal-support bonding. Herein, we newly constructed a supported Pt cluster catalyst by introducing FeO<sub><i>x</i></sub> into hydroxyapatite (HAP) support to fine-tune the SMSIs. The catalyst exhibited not only high catalytic activity but also sintering resistance, without deactivation in a 100 h test for catalytic CO oxidation. Detailed characterizations reveal that FeO<sub><i>x</i></sub> introduced into HAP weaken the strong covalent metal-support interaction (CMSI) between Pt and FeO<sub><i>x</i></sub> while simultaneously inhibiting the oxidative strong metal-support interaction (OMSI) between Pt and HAP, giving rise to both high activity and thermal stability of the supported Pt clusters. Materials science ; Sintering ; Metal ; Chemical engineering ; Metallurgy ; Nanotechnology Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Nanocluster Synthesis and Applications
Authors: Jiahui Xu | Shengyong Deng | Peifa Wei
Source: Journal of the American Chemical Society (article, 2024-11-27)
Field: Materials Science — Materials Chemistry

Engineering Supramolecular [<i>c</i>2]Daisy Chains for Structural Hierarchy-Dependent Emission and Photoreactivity Organic photofunctional materials exhibit properties that are highly dependent on their structural hierarchy. The variability in intermolecular interactions and molecular packing in both monomeric and aggregated states complicates the controllability and predictability of their photophysical and photochemical properties. To address this challenge, we developed three luminescent supramolecular [<i>c</i>2]daisy chains as simplified models. The rigid and mutually embedded linkers between the host and guests facilitate the formation of [<i>c</i>2]daisy chains with balanced stability and dynamics. Additionally, the close and tunable π-π interactions between the luminescent units provide a structural basis for fluorescence modulation and topochemical photoreactions. We performed two sets of comparisons to assess luminescence and photoreactivity: one comparison involves molecules with and without crown ethers, and the other contrasting their behavior under UV excitation in solution (diluted and concentrated) versus in the aggregated and crystalline states. Specifically, in the crystalline state, [<i>c</i>2]daisy chains effectively stabilize molecular packing, leading to highly efficient dimer-dependent emission. This unique structure remains in both solution (<i>c</i> > 1 mM) and aggregated states, which can direct the reaction pathway toward rapid and efficient intermolecular photocycloaddition upon UV irradiation. However, in highly diluted solution (10 μM), [<i>c</i>2]daisy chains dissociate into monomers, which further undergo intramolecular photocyclization. This study provides new insights into employing supramolecular strategies for controllable molecular aggregation and the fine-tuning of photoreaction pathways and kinetics. Chemistry ; Supramolecular chemistry ; Daisy chain ; Hierarchy ; Nanotechnology ; Molecule ; Organic chemistry Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials ; Molecular Sensors and Ion Detection
Authors: Neha Manav | Anu Janaagal | Iti Gupta
Source: Coordination Chemistry Reviews (article, 2024-04-17)
Field: Materials Science — Materials Chemistry

Unveiling new horizons: Exploring rhenium and iridium dipyrrinato complexes as luminescent theranostic agents for phototherapy Chemistry ; Rhenium ; Iridium ; Luminescence ; Porphyrin ; Ligand (biochemistry) ; Nanotechnology ; Metal ; Phosphorescence ; Combinatorial chemistry ; Photochemistry ; Ruthenium ; Fluorescence ; Inorganic chemistry ; Organic chemistry ; Catalysis ; Biochemistry Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Porphyrin and Phthalocyanine Chemistry
Authors: Won Jun Pyo | Gyuri Kim | Seungcheol Kim | H. Oh | Dongki Keum | B. G. Kim | Dowan Kim | Chan So | Sang‐Jun Lee | Dong‐Woo Jee | In Hwan Jung | Dae Sung Chung
Source: ACS Nano (article, 2024-06-24)
Field: Materials Science — Materials Chemistry

Advancing Fab-Compatible Color-Selective Organic Photodiodes: Tailored Molecular Design and Nanointerlayers High-performance organic photodiodes (OPDs) and OPD-based image sensors are primarily realized using solution processes based on various additives and coating methods. However, vacuum-processed OPDs, which are more compatible with large-scale production, have received little attention, thereby hindering their integration into advanced systems. This study introduces innovations in the material and device structures to prepare superior vacuum-processed OPDs for commercial applications. A series of vacuum-processable, low-cost <i>p</i>-type semiconductors is developed by introducing an electron-rich cyclopentadithiophene core containing various electron-accepting moieties to fine-tune the energy levels without any significant structural or molecular weight changes. An additional nanointerlayer strategy is used to control the crystalline orientation of the upper-deposited photoactive layer, compensating for device performance reduction in inverted, top-illuminated OPDs. These approaches yielded an external quantum efficiency of 70% and a specific detectivity of 2.0 × 10<sup>12</sup> Jones in the inverted structures, which are vital for commercial applications. These OPDs enabled visible-light communications with extremely low bit error rates and successful X-ray image capture. Photodiode ; Materials science ; Nanotechnology ; Optoelectronics Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Photochromic and Fluorescence Chemistry
Authors: Satoshi Watanabe | Shotaro Hiraide | Homare Arima | Akiko Fukuta | Miyuki Mori | Hideki Tanaka | Minoru T. Miyahara
Source: Science Advances (article, 2024-12-06)
Field: Chemistry — Inorganic Chemistry

Size-dependent guest-memory switching of the flexible and robust adsorption characteristics of layered metal-organic frameworks Flexible-robust metal-organic frameworks (MOFs), which exhibit unique hybrid nature comprising both flexible and rigid framework characteristics, exhibit high potential for hydrocarbon separations. However, no clear guidelines have been established to regulate their hybrid characteristics owing to limited understanding of their adsorption mechanism. This study investigates the effects of the particle size of a flexible-robust MOF on its adsorption and structural transition behaviors. The robust nature originates from the structural transition of a metastable guest-free structure, while its flexible nature arises from another guest-free structure. The type of guest-free structure is predominantly determined by the particle size; particles below the critical size are trapped in the metastable guest-free structure. Notably, the critical size varies with the type of guest molecule to be removed; consequently, the difference in critical size results in guest-memory characteristics, enabling guest-free structure switching. These results underscore the importance of controlling the particle size to fine-tune hybrid adsorption characteristics of flexible-robust MOFs. Metastability ; Chemical physics ; Adsorption ; Materials science ; Nanotechnology ; Molecule ; Metal-organic framework ; Particle size ; Particle (ecology) ; Chemistry ; Organic chemistry ; Physical chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Hydrocarbon exploration and reservoir analysis
Authors: Leon Euringer | Marco Holzapfel | Ivo Krummenacher | Michael Franz | Sabine Richert | Holger Braunschweig | Christoph Lambert
Source: Journal of the American Chemical Society (article, 2024-09-24)
Field: Chemistry — Physical and Theoretical Chemistry

Tuning Electron Transfer Coupling and Exchange Interaction in Bis-triarylamine Radical Cations and Dications by Bridge Electron Density The influence of the electron density of a bridge connecting two redox centers on both the intervalence hole transfer and the magnetic superexchange was investigated in a series of bridged bis-triarylamine mono- and dications. In this series, the bridge was 2,7-fluorenyl, where the bridge electron density was modified by substituents at the 9-position. For the mixed-valence monocations, the observation of both an intervalence charge transfer (IVCT) band and an absorption band associated with an electron transfer from the bridging fluorene to the triarylamine radical cation centers allowed determination of the electron transfer couplings in the framework of the three-state generalized Mulliken-Hush theory. Comparison of the derived couplings with those obtained from a classical two-state approach demonstrates an enhancement of the electronic coupling which increases with decreasing bridge state energy. For the dicationic diradical counterparts, the singlet-triplet gap (exchange interaction) was determined both experimentally and by quantum chemical methods. Hereby, an increase of antiferromagnetic coupling with a lowering of the bridge state energy by electron donating substituents was observed. Analysis of the involved molecular orbitals suggests that the ferromagnetic coupling is inversely proportional to the square of the bridge energy, which is also supported by the experimental findings. This influence of the bridge state energy on both types of interactions, electron transfer and magnetic exchange, provides a design guideline for fine-tuning the properties of electronically coupled organic redox dyads by variation of the bridge electron density. Chemistry ; Electron exchange ; Electron transfer ; Bridge (graph theory) ; Coupling (piping) ; Electron ; Radical ion ; Photochemistry ; Computational chemistry ; Ion ; Organic chemistry ; Quantum mechanics Photochemistry and Electron Transfer Studies ; Luminescence and Fluorescent Materials ; Molecular Junctions and Nanostructures