Notes

Organic strong eutectic programs for nature-inspired cryopreservation involving tissues.
A Cu/Ag-catalyzed annulation of 3-aryl-2H-azirines with anthranils has been developed to expedite syntheses of (quinazolin2-yl)methanone derivatives. The transformation represents an unprecedented approach which employs a copper catalysis to cleave both a N-C2 azirine bond and N-O anthranil bond. Subsequently, an unexplored 1,3-hydroxyl migration and β-N elimination are likely the key to access (quinazolin-2-yl)methanone derivatives.The synthesis of CdSe/CdS core/shell nanoparticles was revisited with the help of a causal inference machine learning framework. The tadpole morphology with 1-2 tails was experimentally discovered. The causal inference model revealed the causality between the oleic acid (OA), octadecylphosphonic acid (ODPA) ligands, and the detailed tail shape of the tadpole morphology. Further, with the identified causality, a neural network was provided to predict and directly lead to the original experimental discovery of new tadpole-shaped structures. An entropy-driven nucleation theory was developed to understand both the ligand and temperature dependent experimental data and the causal inference from the machine learning framework. This work provided a vivid example of how the artificial intelligence technology, including machine learning, could benefit the materials science research for the discovery.Formation of nanowire networks is an appealing strategy for demonstrating novel phenomena at the nanoscale, e.g., detection of Majorana Fermions, as well as an essential step in realizing complex nanowire-based architectures. However, a detailed description of mechanisms taking place during growth of such complex structures is lacking. Here, the experimental observations of gold-catalyzed germanium nanowire junction formation are explained utilizing phase field modeling corroborated with real-time in situ scanning electron microscopy. When the two nanowires collide head on during the growth, we observe two scenarios. (i) Two catalytic droplets merge into one, and the growth continues as a single nanowire. (ii) The droplets merge and subsequently split again, giving rise to the growth of two daughter nanowires. Both the experiments and modeling indicate the critical importance of the liquid-solid growth interface anisotropy and the growth kinetics in facilitating the structural transition during the nanowire merging process.Phototriggered devices have attracted attention due to their exceptional characteristics, advanced multifunctionalities and unprecedented applications in optoelectronic systems. Here, we report a pioneer structural device, a resonant photoeffect-transistor (RPET) with a functionalized nanowire (NW) charge transport channel, modulated by a near-field nanostrip organic light emitting diode (OLED) and controlled by a gate bias to realize exceptional photoelectric properties. The RPET presents high-quality nanowire channel characteristics due to tunable optical cavities manifesting strong standing wave resonance under controlled light emission. To enhance performance, methodical analyses were carried out to determine the effects of the structural design, electric field distribution and charge carrier generation on photoresponsivity when light traverses a single or multiple nanoslit masks. The developed RPET yields stable photocurrents in the 105 range and generates current on/off ratios upward of 106 under the influence of intense electromagnetic distribution, effectively lending itself to promising opportunities in fully integrated optoelectronic devices.Understanding the bimetallic interfacial effects on the catalytic CO2 reduction reaction (CO2RR) is an important and challenging issue. Herein, the geometric structure, electronic structure, and electrocatalytic property of Cu(submonolayer)/Au bimetallic interfaces are investigated by using density functional theory calculation. The results predict that the expansion of the Cu lattice can significantly modulate the CO2RR performance, the Cu(submonolayer)/Au interface has good surface activity promoting the reduction of CO2 to C2 compounds, and the final products of CO2RR on Cu/Au(111) and Cu/Au(100) surfaces are ethanol and a mixture of ethanol and ethylene, respectively. Furthermore, with regard to surface coverage and adsorption energy being two essential parameters for CO2RR, we demonstrate that the reaction of *CO and *CHO is the key process for obtaining the C2 products on the Cu/Au interface. This study offers a useful strategy for improving the surface activity and selectivity for CO2RR.Modern density functional theory (DFT) methods are capable of providing accurate association energies for supramolecular systems and even protein-ligand complexes. However, the calculation of the essential harmonic vibrational frequencies needed to obtain free energies is often too computationally demanding. Simnotrelvir In this work, the corresponding thermostatistical contributions are computed in the well-established (modified) rigid-rotor-harmonic-oscillator approximation with structures and frequencies taken from low-cost quantum chemical methods, namely, GFN2-xTB and PM6-D3H4. Additionally, a recently developed new general force field (GFN-FF) is tested for this purpose. DFT reference values for 59 complexes composed of three standard noncovalent and supramolecular benchmark sets (S22, L7, and S30L) are used in the evaluation. Overall, the accuracy of the low-cost methods is remarkable with typical deviations of only 0.5-2 kcal mol-1 (5-10%) from the DFT reference values. In particular, the performance of the GFN-FF is promising considering the acceleration of 5 and 2-3 orders of magnitude compared to DFT and GFN2-xTB, respectively. This opens new perspectives for computing thermodynamic properties of, e.g., biomacromolecules as shown, for example, for the binding of retinol and rivaroxaban in protein complexes consisting of ≤4700 atoms.In the gas phase, ozonolysis of olefins is known to be a significant source of free radicals. However, for heterogeneous and condensed phase ozone reactions, the importance of reaction pathways that couple Criegee intermediates (CI) with hydroxyl (OH), alkoxy, and peroxy free radicals remains uncertain. Here we report experimental evidence for substantial free radical oxidation during the heterogeneous reaction of O3 with cis-9-tricosene (Tri) aerosol. A kinetic model with three coupled submechanisms that include O3, CI, and free radical reactions is used to explain how the observed Tri reactivity and its product distributions depend upon [O3], [OH], and the presence of CI scavengers. During multiphase ozonolysis, the kinetic model predicts that only ∼30% of the alkene is actually consumed by O3, while the remaining ∼70% is consumed by free radicals that cycle through pathways involving CI. These results reveal the importance of free radical oxidation during heterogeneous ozonolysis, which has been previously difficult to isolate due to the complex coupling of CI and OH reaction pathways.
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