jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sohini Chakraborty | Kamal el Battioui | Tamás Beke‐Somfai
Source: Small Science (article, 2024-01-24)
Field: Materials Science — Biomaterials

Peptide‐Based Assemblies for Supercapacitor Applications The increased focus on green energy storage devices and the related rapid advancement in biomedical technologies makes the investigation of biocompatible integrated systems with medical relevance increasingly important. Peptides and their assembled morphologies with their innate biocompatibility and biodegradability are emerging as promising candidates in this respect due to their structural attributes which can be easily tuned to form supramolecular 3D architectures with extended pathways for ionic mobility. However, to comprehend their applicability in energy storage devices, it is crucial to explore their self-assembling characteristics, charge-storage mechanisms, and coating efficacies. Herein, all these aspects are compiled with specific emphasis on peptide-based systems for supercapacitor applications. The electrochemical charge storage mechanisms that are used for categorizing conventional supercapacitors with the theories and mechanisms outlining biological electron transfer, such as tunneling, hopping, superexchange, and flickering resonance, are collated. Furthermore, the characterization techniques solely pertaining to the study of such systems and their role in predicting the morphology of self-assembly patterns which could directly impact the overall electrochemical properties are also addressed. Finally, some of the critical challenges associated with these systems while realizing their future potential in the field of sustainable energy storage devices are highlighted. Supercapacitor ; Nanotechnology ; Bioelectronics ; Energy storage ; Materials science ; Electrochemical energy storage ; Computer science ; Capacitance ; Biosensor ; Chemistry ; Physics Supramolecular Self-Assembly in Materials ; Supercapacitor Materials and Fabrication ; Polyoxometalates: Synthesis and Applications
Authors: Menglu Hu | Yihui Wang | Xiaoming Zhou
Source: Interdisciplinary medicine (article, 2024-07-01)
Field: Materials Science — Materials Chemistry

Photochemical regulatory strategies for nucleic acid function and their biomedical applications Abstract Nucleic acids are not only essential biomolecules that drive critical life processes such as growth, development, reproduction, inheritance, and mutation, but also serve as significant markers for disease diagnosis, pathogen identification, and cancer screening. Nevertheless, several challenges have hindered the widespread use of nucleic acids in biomedicine, such as susceptibility to degradation, limited cellular uptake efficiency, potential toxicity, and uncontrollable activity. Photo‐regulation offers an effective solution to address these challenges. It allows for the precise control of nucleic acid structure and function and enhances the stability and safety of their application in biomedicine. In this review, we systematically review the structural characteristics of the three primary photosensitive groups commonly used in the regulation of nucleic acid molecules (i.e., photocleavable molecules, photoisomerization molecules, and photo‐crosslinking molecules) under light irradiation. Subsequently, recent research advances in the development and application of photo‐modulation strategies based on these photosensitive molecules in antisense oligonucleotides, RNA interference, nucleic acid amplification, and CRISPR/Cas systems are outlined. Finally, we discuss the challenges faced in the widespread application of these photo‐regulatory strategies and outline potential future directions for their development. Nucleic acid ; Function (biology) ; Chemistry ; Biophysics ; Nanotechnology ; Computational biology ; Biology ; Cell biology ; Biochemistry ; Materials science Photochromic and Fluorescence Chemistry ; Advanced biosensing and bioanalysis techniques ; bioluminescence and chemiluminescence research
Authors: Rafia Siddiqui | Sergi Burguera | María de las Nieves Piña | Swati Dhamija | Hatem M. Titi | Antonio Frontera | Antonio Bauzá | Ranjan Patra
Source: Angewandte Chemie International Edition (article, 2024-06-27)
Field: Chemistry — Physical and Theoretical Chemistry

From Coordination to π‐Hole Chemistry of Transition Metals: Metalloporphyrins as a Case of Study Herein we have evidenced the formation of favorable π-hole Br⋅⋅⋅metal noncovalent interactions (NCIs) involving elements from groups 9, 11 and 12. More in detail, M (M=Co<sup>2+</sup>, Ni<sup>2+</sup>, Cu<sup>2+</sup> and Zn<sup>2+</sup>) containing porphyrins have been synthesized and their supramolecular assemblies structurally characterized by means of single crystal X-ray diffraction and Hirshfeld surface analyses, revealing the formation of directional Br⋅⋅⋅M contacts in addition to ancillary hydrogen bond and lone pair-π bonds. Computations at the PBE0-D3/def2-TZVP level of theory revealed the π-hole nature of the Br⋅⋅⋅M interaction. In addition, the physical nature of these NCIs was studied using Quantum Chemistry methodologies, providing evidence of π-hole Spodium and Regium bonds in Zn<sup>2+</sup> and Cu<sup>2+</sup> porphyrins, in addition to unveiling the presence of a π-hole for group 9 (Co<sup>2+</sup>). On the other hand, group 10 (Ni<sup>2+</sup>) acted as both electron donor and acceptor moiety without showing an electropositive π-hole. Owing to the underexplored potential of π-hole interactions in transition metal chemistry, we believe the results reported herein will be useful in supramolecular chemistry, organometallics, and solid-state chemistry by i) putting under the spotlight the π-hole chemistry involving first row transition metals and ii) unlocking a new tool to direct the self-assembly of metalloporphyrins. Transition metal ; Coordination complex ; Chemistry ; Metal ; Non-covalent interactions ; Inorganic chemistry ; Computational chemistry ; Nanotechnology ; Materials science ; Catalysis ; Molecule ; Organic chemistry Crystallography and molecular interactions ; Advanced Chemical Physics Studies ; Porphyrin and Phthalocyanine Chemistry
Authors: Sonali Mohanty | Jorge García-Balduz | A. Alici | Simona Premcheska | Mirijam Lederer | André G. Skirtach | Kristof Van Hecke | Anna M. Kaczmarek
Source: ACS Applied Materials & Interfaces (article, 2024-10-15)
Field: Materials Science — Materials Chemistry

Toward Upconversion (Yb–Er) and near-Infrared (Yb–Ho–Er, Nd–Yb) Thermometry with Sea Urchin Type GdPO<sub>4</sub> Nanoarchitectures In recent years, optical temperature probes operating in the second near-infrared (BW-II) and third near-infrared (BW-III) biological windows have garnered significant attention in the scientific community. For biological applications these probes offer distinct advantages, including enhanced tissue penetration depth, minimal autofluorescence, and a remarkable improvement in imaging sensitivity and spatial resolution. Moving toward theranostic applications, there is a growing demand for the development of materials that integrate both BW-II and BW-III thermometry systems with drug delivery functionalities. In this study, we concentrate on the development of GdPO<sub>4</sub> materials, utilizing both hard and sacrificial template routes to synthesize (hollow) GdPO<sub>4</sub> porous sea urchin-like particles. We first investigated the development of a Boltzmann-type thermometer utilizing an Yb-Er upconversion system, designed to operate within the physiological temperature range. Our exploration extends to the potential of GdPO<sub>4</sub> particles in near-infrared (NIR) thermometry, spanning the first, second, and third biological windows with systems like Yb-Ho-Er, Nd-Yb, and Ho-Yb, respectively. We further examined the temperature impact of the Yb-Ho-Er system on the NIR emission within a biologically relevant setting, using a phantom that replicates biological tissue. Furthermore, we illustrate the successful loading of these materials with doxorubicin (DOX·HCl), a model anticancer drug, showing these particles exhibit pH-dependent DOX release. This demonstrates the versatility of these materials as upconversion and NIR thermometers while simultaneously serving as an on-demand drug carrier. The investigation involves assessing their cytotoxicity on specific human cells (Normal Human Dermal Fibroblasts (NHDFs)), to determine their viability for potential use in biological applications. The study also investigates how effectively loading the particles with DOX enables targeted delivery to a cellular model of lymphoma (Jurkat E6-1), resulting in cell death. This comprehensive analysis highlights the promising potential of GdPO<sub>4</sub> particles for medical applications. Materials science ; Photon upconversion ; Sea urchin ; Infrared ; Ytterbium ; Erbium ; Optoelectronics ; Optics ; Doping ; Biology ; Physics Luminescence Properties of Advanced Materials ; Glass properties and applications ; Solid State Laser Technologies
Authors: Eun Duck Park
Source: Molecules (review, 2024-09-23)
Field: Materials Science — Materials Chemistry

Recent Progress on Low-Temperature Selective Catalytic Reduction of NOx with Ammonia Selective catalytic reduction of nitrogen oxides (NO<sub>x</sub>) with ammonia (NH<sub>3</sub>-SCR) has been implemented in response to the regulation of NO<sub>x</sub> emissions from stationary and mobile sources above 300 °C. However, the development of NH<sub>3</sub>-SCR catalysts active at low temperatures below 200 °C is still needed to improve the energy efficiency and to cope with various fuels. In this review article, recent reports on low-temperature NH<sub>3</sub>-SCR catalysts are systematically summarized. The redox property as well as the surface acidity are two main factors that affect the catalytic activity. The strong redox property is beneficial for the low-temperature NH<sub>3</sub>-SCR activity but is responsible for N<sub>2</sub>O formation. The multiple electron transfer system is more plausible for controlling redox properties. H<sub>2</sub>O and SO<sub>x</sub>, which are often found with NO<sub>x</sub> in flue gas, have a detrimental effect on NH<sub>3</sub>-SCR activity, especially at low temperatures. The competitive adsorption of H<sub>2</sub>O can be minimized by enhancing the hydrophobic property of the catalyst. Various strategies to improve the resistance to SO<sub>x</sub> poisoning are also discussed. NOx ; Selective catalytic reduction ; Catalysis ; Flue gas ; Redox ; Ammonia ; Chemistry ; Adsorption ; Reducing agent ; Inorganic chemistry ; Chemical engineering ; Organic chemistry ; Combustion Catalytic Processes in Materials Science ; Industrial Gas Emission Control ; Catalysis and Oxidation Reactions
Authors: Jana Ismail | Lea C. Klepsch | Philipp Dahlke | Ekaterina Tsarenko | Antje Vollrath | David Pretzel | Paul M. Jordan | Kourosh Rezaei | Natalie E. Göppert | Steffi Stumpf | Baerbel Beringer-Siemers | Ivo Nischang | Stephanie Hoeppener | Oliver Werz | Ulrich S. Schubert
Source: Pharmaceutics (article, 2024-01-28)
Field: Materials Science — Biomaterials

PEG–Lipid–PLGA Hybrid Particles for Targeted Delivery of Anti-Inflammatory Drugs Hybrid nanoparticles (HNPs) were designed by combining a PLGA core with a lipid shell that incorporated PEG-Lipid conjugates with various functionalities (-RGD, -cRGD, -NH<sub>2</sub>, and -COOH) to create targeted drug delivery systems. Loaded with a neutral lipid orange dye, the HNPs were extensively characterized using various techniques and investigated for their uptake in human monocyte-derived macrophages (MDMs) using FC and CLSM. Moreover, the best-performing HNPs (i.e., HNP-COOH and HNP-RGD as well as HNP-RGD/COOH mixed) were loaded with the anti-inflammatory drug BRP-201 and prepared in two size ranges (d<sub>H</sub> ~140 nm and d<sub>H</sub> ~250 nm). The HNPs were examined further for their stability, degradation, MDM uptake, and drug delivery efficiency by studying the inhibition of 5-lipoxygenase (5-LOX) product formation, whereby HNP-COOH and HNP-RGD both exhibited superior uptake, and the HNP-COOH/RGD (2:1) displayed the highest inhibition. Chemistry ; Drug delivery ; PEG ratio ; PLGA ; Targeted drug delivery ; Nanoparticle ; Liposome ; Conjugate ; Biochemistry ; Nanotechnology ; In vitro ; Materials science ; Organic chemistry Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Immune cells in cancer
Authors: Peter S. Rice | Gabriel Lee | Brayden Schwartz | Tom Autrey | Bojana Ginovska
Source: Small (article, 2024-01-14)
Field: Materials Science — Materials Chemistry

Leveraging Curvature on N‐Doped Carbon Materials for Hydrogen Storage Carbon sorbent materials have shown great promise for solid-state hydrogen (H<sub>2</sub>) storage. Modification of these materials with nitrogen (N) dopants has been undertaken to develop materials that can store H<sub>2</sub> at ambient temperatures. In this work density functional theory (DFT) calculations are used to systematically probe the influence of curvature on the stability and activity of undoped and N-doped carbon materials toward H binding. Specifically, four models of carbon materials are used: graphene, [5,5] carbon nanotube, [5,5] D<sub>5d</sub>-C<sub>120,</sub> and C<sub>60</sub>, to extract and correlate the thermodynamic properties of active sites with varying degrees of sp<sup>2</sup> hybridization (curvature). From the calculations and analysis, it is found that graphitic N-doping is thermodynamically favored on more pyramidal sites with increased curvature. In contrast, it is found that the hydrogen binding energy is weakly affected by curvature and is dominated by electronic effects induced by N-doping. These findings highlight the importance of modulating the heteroatom doping configuration and the lattice topology when developing materials for H<sub>2</sub> storage. Hydrogen storage ; Heteroatom ; Materials science ; Graphene ; Doping ; Density functional theory ; Carbon fibers ; Dopant ; Curvature ; Hydrogen ; Carbon nanotube ; Nanotechnology ; Binding energy ; Chemical physics ; Chemical engineering ; Computational chemistry ; Chemistry ; Atomic physics ; Organic chemistry ; Composite material ; Geometry ; Physics ; Optoelectronics Hydrogen Storage and Materials ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Samuel Kimani Kihoi | Tae‐Youl Yang | Ho Seong Lee
Source: Small (review, 2024-11-30)
Field: Materials Science — Materials Chemistry

Recent Progress in SnTe: An Eco‐Friendly and High‐Performance Chalcogenide Thermoelectric Material Recent advances in high-performance thermoelectric materials have sparked significant interest, particularly in SnTe, a mid-temperature group-IV chalcogenide that is both eco-friendly and cost-effective. However, compared to other group-IV chalcogenides, there remains a substantial scope for enhancing the thermoelectric performance of SnTe. In the past four years (since 2020), numerous compelling reports have proposed novel strategies to narrow this gap and boost the performance of SnTe-based materials, thereby building upon previous advancements. These recent advancements are comprehensively summarized in this timely review. This review reports three essential facets critical to the advancement of high-performance SnTe materials: electrical properties, thermal properties, and the overly overlooked mechanical properties. First, a brief theoretical exposition is presented, subsequently detailing empirically verified techniques for achieving superior SnTe-based materials. The intrinsic prevalence of tin vacancies (V<sub>Sn</sub>) in SnTe classifies it as a p-type thermoelectric material. Here, it is unveiled for the first time, recent significant breakthroughs in the development of n-type SnTe. This advancement enables the development of an all-SnTe-based thermoelectric device. Additional attention is devoted to emerging trends that further amplify the performance of SnTe. With persistent efforts, achieving a ZT greater than 2 in SnTe-based materials is inevitable. Thermoelectric effect ; Chalcogenide ; Thermoelectric materials ; Materials science ; Scope (computer science) ; Nanotechnology ; Engineering physics ; Environmentally friendly ; Optoelectronics ; Computer science ; Engineering ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications
Authors: Zhongshi Ju | Yu‐Sheng Chen | Peng Li | Jiangang Ma | Haiyang Xu | Yichun Liu | Paolo Samorı́
Source: Advanced Materials (article, 2024-10-14)
Field: Materials Science — Materials Chemistry

Dressing AgNWs with MXenes Nanosheets: Transparent Printed Electrodes Combining High‐Conductivity and Tunable Work Function for High‐Performance Opto‐Electronics High-work function transparent electrodes (HWFTEs) are key for establishing Schottky and Ohmic contacts with n-type and p-type semiconductors, respectively. However, the development of printable materials that combine high transmittance, low sheet resistance, and tunable work function remains an outstanding challenge. This work reports a high-performance HWFTE composed of Ag nanowires enveloped conformally by Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> nanosheets (TA), forming a shell-core network structure. The printed TA HWFTEs display an ultrahigh transmittance (>94%) from the deep-ultraviolet (DUV) to the entire visible spectral region, a low sheet resistance (<15 Ω sq<sup>-1</sup>), and a tunable work function ranging from 4.7 to 6.0 eV. The introduction of additional oxygen terminations on the Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> surface generates positive dipoles, which not only increases the work function of the TA HWFTEs but also elevates the TA/Ga<sub>2</sub>O<sub>3</sub> Schottky barrier, resulting in a high self-powered responsivity of 18 mA W<sup>-1</sup> in Ga<sub>2</sub>O<sub>3</sub> diode DUV photodetectors, as demonstrated via experimental characterizations and theoretical calculations. Furthermore, the TA HWFTEs-based organic light-emitting transistors exhibit exceptional emission brightness of 5020 cd m<sup>-2</sup>, being four-fold greater than that in Au electrodes-based devices. The innovative nano-structure design, work function tuning, and the revealed mechanisms of electrode-semiconductor contact physics constitute a substantial advancement in high-performance optoelectronic technology. Materials science ; Ohmic contact ; Work function ; Electrode ; MXenes ; Schottky barrier ; Optoelectronics ; Electronics ; Semiconductor ; Transmittance ; Work (physics) ; Nanotechnology ; Layer (electronics) ; Electrical engineering ; Mechanical engineering MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; 2D Materials and Applications
Authors: Di Liu | Florian Kaiser | Vladislav Bushmakin | Erik Hesselmeier | Timo Steidl | Takeshi Ohshima | Nguyên Tiên Són | Jawad Ul‐Hassan | Öney O. Soykal | Jörg Wrachtrup
Source: npj Quantum Information (article, 2024-07-23)
Field: Materials Science — Materials Chemistry

The silicon vacancy centers in SiC: determination of intrinsic spin dynamics for integrated quantum photonics Abstract The negatively charged silicon vacancy center ( $${{\rm{V}}}_{{\rm{Si}}}^{-}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msubsup> <mml:mrow> <mml:mi>V</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>Si</mml:mi> </mml:mrow> <mml:mrow> <mml:mo>−</mml:mo> </mml:mrow> </mml:msubsup> </mml:math> ) in silicon carbide (SiC) is an emerging color center for quantum technology covering quantum sensing, communication, and computing. Yet, limited information currently available on the internal spin-optical dynamics of these color centers prevents us from achieving the optimal operation conditions and reaching the maximum performance especially when integrated within quantum photonics. Here, we establish all the relevant intrinsic spin dynamics of the $${{\rm{V}}}_{{\rm{Si}}}^{-}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msubsup> <mml:mrow> <mml:mi>V</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>Si</mml:mi> </mml:mrow> <mml:mrow> <mml:mo>−</mml:mo> </mml:mrow> </mml:msubsup> </mml:math> center at cubic lattice site (V2) in 4H-SiC by an in-depth electronic fine structure modeling including the intersystem-crossing and deshelving mechanisms. With carefully designed spin-dependent measurements, we obtain all the previously unknown spin-selective radiative and non-radiative decay rates. To showcase the relevance of our work for integrated quantum photonics, we use the obtained rates to propose a realistic implementation of time-bin entangled multi-photon GHZ and cluster state generation. We find that up to three-photon GHZ or cluster states are readily within reach using the existing nanophotonic cavity technology. Vacancy defect ; Photonics ; Dynamics (music) ; Quantum ; Spin (aerodynamics) ; Silicon ; Materials science ; Quantum mechanics ; Engineering physics ; Optoelectronics ; Nanotechnology ; Condensed matter physics ; Physics ; Statistical physics ; Thermodynamics Diamond and Carbon-based Materials Research ; Silicon Carbide Semiconductor Technologies ; Semiconductor materials and devices
Authors: Guillaume Compain | Clément Monsarrat | Julie Blagojevic | Karl Brillet | Philippe Dumas | Philippe Hammann | Lauriane Kühn | Isabelle Martiel | Sylvain Engilberge | Vincent Oliéric | Philippe Wolff | Dominique Burnouf | Jérôme Wagner | Gilles Guichard
Source: JACS Au (article, 2024-01-25)
Field: Chemistry — Organic Chemistry

Peptide-Based Covalent Inhibitors Bearing Mild Electrophiles to Target a Conserved His Residue of the Bacterial Sliding Clamp Peptide-based covalent inhibitors targeted to nucleophilic protein residues have recently emerged as new modalities to target protein–protein interactions (PPIs) as they may provide some benefits over more classic competitive inhibitors. Covalent inhibitors are generally targeted to cysteine, the most intrinsically reactive amino acid residue, and to lysine, which is more abundant at the surface of proteins but much less frequently to histidine. Herein, we report the structure-guided design of targeted covalent inhibitors (TCIs) able to bind covalently and selectively to the bacterial sliding clamp (SC), by reacting with a well-conserved histidine residue located on the edge of the peptide-binding pocket. SC is an essential component of the bacterial DNA replication machinery, identified as a promising target for the development of new antibacterial compounds. Thermodynamic and kinetic analyses of ligands bearing different mild electrophilic warheads confirmed the higher efficiency of the chloroacetamide compared to Michael acceptors. Two high-resolution X-ray structures of covalent inhibitor–SC adducts were obtained, revealing the canonical orientation of the ligand and details of covalent bond formation with histidine. Proteomic studies were consistent with a selective SC engagement by the chloroacetamide-based TCI. Finally, the TCI of SC was substantially more active than the parent noncovalent inhibitor in an in vitro SC-dependent DNA synthesis assay, validating the potential of the approach to design covalent inhibitors of protein–protein interactions targeted to histidine. Electrophile ; Residue (chemistry) ; Covalent bond ; Clamp ; Chemistry ; Peptide ; Combinatorial chemistry ; Biophysics ; Bearing (navigation) ; Biochemistry ; Stereochemistry ; Biology ; Computer science ; Organic chemistry ; Catalysis ; Artificial intelligence Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Antimicrobial Peptides and Activities