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In this work, scanning probe microscopies (SPMs) are used for the analysis of PBDB-T, ITIC, and PBDB-TITIC layers of solar cells (OSCs). Scanning tunneling microscopy (STM) images of PBDB-T reveal that thin films ( less then 1 nm) tend to form worm-like pattern (amorphous type) domains with an average chain-to-chain distance of 950 pm; likewise, STM images of ITIC show that side arms form chain-like patterns. STM images of PBDB-TITIC blend suggest why PBDB-T domains could facilitate charge dissociation. Further, a strong interchain π-π interaction of the ITIC molecules could promote self-organization, and under the mutual interaction with the PBDB-T polymer, it could influence the pathway formation for electron transport. Moreover, when correlating electrostatic force microscopy (EFM) and photoconductive atomic force microscopy (pc-AFM), the blend morphology and its electrical/electronic properties are determined; the ideal domain size of PBDB-TITIC blend phases for maximizing the generated photocurrent is 15-35 nm. Furthermore, phase contrast and surface electric potential characteristics with Kelvin probe force microscopy (KPFM) are measured to examine additional details about the surface and potential changes due to the domain differences in the active layer. OSCs based on the nonfullerene PBDB-TITIC active layer reach an average power conversion efficiency (PCE) of 9.1% (best 9.2%).Drying a suspension of nanoparticles typically results in the irreversible aggregation of nanoparticles; however, solutions that contain unstable ingredients are often converted into dried powders to prolong their shelf lives. In this study, the use of a combination of a surface-active agent and sugar was investigated with regard to avoiding the aggregation of nanoparticles during drying. Suspensions of Au nanoparticles (∼60 nm diameter, AuNPs) were freeze-dried in the presence of different combinations of various sugars with a surfactant. Sucrose monopalmitate (SEC16) was mainly used as the surfactant, based on a comparison of antiaggregation effects conferred by various surfactants. The freeze-dried AuNP suspension was then reconstituted, and the avoidance of AuNP aggregation was then examined. The results demonstrated that the use of a combination of a small amount of SEC16 and sugar resulted in a greater redispersibility of AuNPs after freeze-drying than when the individual components were used. Repetition tests of freeze-drying and reconstitution were conducted. The sucrose/SEC16 mixture was freeze-dried on an electroless-plated Au film and then analyzed by infrared spectroscopy. Strong interactions between SEC16 and the Au surface were detected, and these interactions appear to play a crucial role in the antiaggregation of AuNPs during freeze-drying.Based on the concept of dual-directionality, the synthesis of two novel zinc(II)-containing phthalocyanine (Pc-ene1) and azaphthalocyanine (AzaPc-ene1) macrocycles bearing dual directional (up/down) allyl moieties on their rims is reported. Their structural identification, that is, NMR, FT-IR, UV-vis, MALDI-TOF spectral data, single crystal X-ray diffraction, and CHN elemental analyses, along with their nonaggregating behaviors in solvated media and crystalline forms has been confirmed.The surface charge properties and aggregation behavior of positively charged Mg-Al-NO3 layered double hydroxide (LDH) single-layer nanosheets dispersed in water were investigated in the presence of K+ salts with different mono-, di-, and trivalent anions, using electrophoresis and dynamic light scattering techniques. An increase in the salt concentration can significantly decrease the effective surface charge density (σeff) of LDHs, leading to the aggregation of nanosheets. The critical coagulation concentration (CCC) or ionic strength (CCIS) of salts for nanosheets significantly decreases with an increase in the valence of anions. Specific ion effects, with a partially reverse Hofmeister series, are observed. On the basis of the Stern model and the DLVO theory, the relationship of CCC with σeff and the ionic valences of salts (zi) is theoretically analyzed, which can accurately describe the dependence of CCC on the σeff and zi but cannot explain the origin of specific ion effects. To explore the origin of specific ion effects, a correlation between CCIS and the specific adsorption energy (Esc) of anions within the Stern layer is developed. Especially, an empirical relationship of Esc with the characteristic physical parameters of anions is proposed. Our model can accurately predict the CCISs of at least monovalent anions and divalent anions (CO32- and SO42-), demonstrating that the specific ion effects observed can be attributed to the differences in ionic size, polarizability, and hydration free energy (or the formation capacity of anion-cation pairs) of different anions. This work not only deepens the understanding of specific ion effects on the colloidal stability but also provides useful information for the potential applications of LDH single-layer nanosheets.Among 20 compounds isolated from the extracts of Ouratea ferruginea the 5,4'-dihydroxy-7,5',3'-trimethoxyisoflavone (9) showed the best inhibitory effect on glutathione S-transferase (GST) and so deserves our attention. In this work we investigated the preferred molecular structure of 9 in chloroform solution using the density functional theory (DFT) and molecular dynamics simulation. Comparison between experimental 1H NMR data in CDCl3 solution and calculated chemical shifts enabled us to precisely determine the conformation adopted by 9 in solution, which can be used in further theoretical studies involving interaction with biological targets. Moreover, the experimental NMR data were used as reference to assess the ability of DFT based methods to predict 1H NMR spectrum in solution for organic compounds. Among various DFT functionals the hybrid B3LYP was the most adequate for the calculation of chemical shifts in what CHn protons are concerned. Regarding the OH hydrogen, inclusion of explicit CHCl3 solvent molecules adequately placed around the solute led to good agreement with the experimental chemical shifts (in CDCl3). It is a well-known fact that theoretical prediction of chemical shifts for OH hydrogens poses as a challenge and also revealed that the way the solvent effects are included in the DFT calculations is crucial for the right prediction of the whole 1H NMR spectrum. It was found in this work that a supermolecule solute-solvent calculation with a minimum of four CHCl3 molecules is enough to correctly reproduce the 1H NMR experimental profile observed in solution, revealing that the calculated solvated structure used to reproduce the NMR chemical shifts is not unique.A Pd-catalyzed linear selective intermolecular asymmetric dearomative allylic alkylation reaction of naphthols with alkoxyallenes under mild reaction conditions is reported. The transformation is successfully promoted by Pd2(dba)3 and the chiral Trost ligand and provides a general atom-efficient protocol to obtain various β-naphthalenones bearing an all carbon quaternary stereogenic center in good yields and chemo- and stereoselectivities.Mixed-halide perovskites represent a particularly relevant case within the family of lead-halide perovskites. Beyond their technological relevance for a variety of optoelectronic devices, photoinduced structural changes characteristic of this type of material lead to extreme photophysical changes that are currently the subject of intense debate. Herein we show that the conspicuous photoinduced phase segregation characteristic of these materials is primarily the result of the local and metastable rearrangement of the iodide sublattice. A local photophysical study comprising spectrally resolved laser scanning confocal microscopy is employed to find a correlation between the defect density and the dynamics of photoinduced changes, which extend far from the illuminated region. We observe that iodide-rich regions evolve much faster from highly defective regions. Also, by altering the material composition, we find evidence for the interplay between the iodide-related defect distribution and the intra- and interdomain migration dynamics giving rise to the complexity of this process.Potential energy surfaces of sequential reactions of NO with Ti+ ion in the gas phase were investigated for various spin multiplicities using the coupled-cluster and the multireference configuration interaction methods. The mechanisms of Ti+ reactions with up to four NO molecules were fully determined, with all transition-state structures being found by relaxed surface scans and confirmed by the intrinsic reaction coordinate (IRC) calculations. The reaction mechanisms are consistent with the products observed in mass spectrometric experiments. In the first reaction, the nitrogen atom and TiO+ ion are produced with intersystem crossings for singlet and triplet states. The OTi(NO)+ complex is formed in the second reaction, and the third reaction involves N-N bond formation, yielding the N2O molecule and TiO2+ ion. The fourth NO molecule reacts with the TiO2+ ion in an electron-transfer reaction to produce final products TiO2 and NO+. The coupled-cluster relative energies were used as a reference to evaluate the overall performance of common density functionals for this particular reaction.Wearable sweat sensors have spearheaded the thrust toward personalized health monitoring with continuous, real-time, and molecular-level insight in a noninvasive manner. However, effective sweat sampling still remains a huge challenge. Here, we introduce an intelligent Janus textile band that bridges the gap between self-pumping sweat collection, comfortable epidemic microclimate, and sensitive electrochemical biosensing via an integrated wearable platform. The dominant sweat sampling configuration is a textile with Janus wettability, which is fabricated by electrospinning a hydrophobic polyurethane (PU) nanofiber array onto superhydrophilic gauze. Based on a contact-pumping model, the Janus textile can unidirectionally and thoroughly transport sweat from skin (hydrophobic side) to embedded electrode surface (hydrophilic side) with epidemic comfort. On-body experimentation reveals that the sensitive detection of multiple biomarkers including glucose, lactate, K+, and Na+ is achieved in the pumped sweat. Such smart Janus textile bands can effectively drain epidermal sweat to targeted assay sites via interface modifications, representing a reinforced and controlled biofluids analysis pathway with physiological comfort.ConspectusPotassium metal serves as the anode in emerging potassium metal batteries (KMBs). It also serves as the counter electrode for potassium ion battery (KIB) half-cells, with its reliable performance being critical for assessing the working electrode material. This first-of-its-kind critical Account focuses on the dual challenge of controlling the potassium metal-substrate and the potassium metal-electrolyte interface so as to prevent dendrites. The discussion begins with a comparison of the physical and chemical properties of K metal anodes versus the much oft studied Li and Na metal anodes. Based on established descriptions for root causes of dendrites, the problem should be less severe for K than for Li or Na, while in fact the opposite is observed. The key reason that the K metal surface rapidly becomes dendritic in common electrolytes is its unstable solid electrolyte interphase (SEI). WP1066 An unstable SEI layer is defined as being non-self-passivating. No SEI is perfectly stable during cycling, and all SEI structures are heterogeneous both vertically and horizontally relative to the electrolyte interface.