Liquid–liquid phase separation (LLPS) in aerosol particles is important for the climate system due to its potential to impact heterogeneous chemistry, cloud condensation nuclei, and new particle growth. Our group and others have shown a lower separation relative humidity for submicron particles, but whether the suppression is due to thermodynamics or kinetics is unclear. Herein, we characterize the

To survive, many pathogens extract heme from their host organism and break down the porphyrin scaffold to sequester the Fe2+ ion via a heme oxygenase. Recent studies have revealed that certain pathogens can anaerobically degrade heme. Our own research has shown that one such pathway proceeds via NADH-dependent heme degradation, which has been identified in a family of hemoproteins from a range of bacteria

Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In molecular dynamics (MD) simulation, the length and time scales that can be captured are limited, while computational fluid dynamics (CFD) methods are built on a range

Cyano- or CN-additions are often utilized in the design of photoacids to enhance and/or enable excited state proton transfer (ESPT) from the protic site to aqueous and nonaqueous solvents. In diprotic photoacid 8-amino-2-naphthol (8N2OH), the protonation state of the amino group (NH3+/NH2) acts as an on-off switch for ESPT at the OH site in water. This study investigated whether the addition of CN

Recently, MXenes, an emerging family of two-dimensional (2D) materials, have attracted increasing interests in photocatalytic water splitting due to their various excellent physical and chemical properties, such as large specific area, good hydrophilicity, and remarkable light absorption. However, the photocatalysts of MXenes with symmetric structures are limited by rapid recombination of photo-generated

Highly efficient catalysts for oxygen evolution/reduction reaction (OER/ORR) have attracted great attention in research for energy devices with high conversion efficiency. Two-dimensional carbonaceous materials have shown brightening prospects as suitable substrates to construct single-atom catalysts (SACs) to catalyze these two sluggish reactions. Herein, systematic investigations have been performed

Development of low-cost and high-efficiency oxygen reduction reaction (ORR) catalysts is of significance for fuel cells and metal–air batteries. Here, by regulating the N environment, a series of dual-atom embedded N5-coordinated graphene catalysts, namely M1M2N5 (M1, M2 = Fe, Co, and Ni), were constructed and systematically investigated by DFT calculations. The results reveal that all M1M2N5 configurations

Time-resolved action spectroscopy together with a fs-pump probe scheme is used in an electrostatic ion-storage ring to address lifetimes of specific vibrational levels in electronically excited states. Here we specifically consider the excited-state lifetime of cryogenically cooled green fluorescent protein (GFP) chromophore anions which is systematically measured across the S0-S1 spectral region (450

1,4-butanediol (BDO) is an important chemical raw material for a series of high-value-added products. And the ethynylation of formaldehyde is the key step for the production of BDO by the Reppe process. However, little work had been done to reveal the reaction mechanism. In this work, the reaction mechanism for the ethynylation of formaldehyde process on copper-terminated Cu2O (100) surface was investigated

The structural stability and electrochemical performance of intrinsic and B doped T-graphene nanotubes with different tube lengths are systematically studied by using the first-principles calculations within the framework of density functional theory (DFT). The results show that with the increase of tube length, the adsorption energy of both intrinsic and B doped T-graphene nanotubes exhibit regular

Plastic wastes are causing serious environment pollution and its efficient disposal is attracting more and more attention. The use of catalysts not only reduced the degradation temperature of plastic wastes but also facilitated the production of valuable chemicals. Herein, the mesopore was introduced into HZSM-5 zeolites by the alkali- and acid-treatment, which was expected to eliminate the diffusion

Efficient bifunctional catalysts for oxygen evolution and reduction reactions (OER/ORR) are of great importance for sustainable and renewable clean energy, especially for metal–air batteries. Herein, we investigated β12-borophene with double-hole sites capped with 3d transition metal atoms, to explore its catalyst performance for hydrogen evolution (HER), OER and ORR reactions. It is found that the

Semiconductor materials of abnormal stoichiometric ratio often exhibit unique properties, yet it is still a challenge to determine the structures of such materials in an efficient way. Herein, we propose a method for structural biased screening according to the coordination numbers and the numbers of Wyckoff positions, balancing the atoms local environments and the global symmetry of structures. Based

The rapid deprotonation of G•+ in the DNA strand impedes positive charge (hole) transfer, whereas the slow deprotonation rate of G•+ in G-tetrad makes it a more suitable carrier for hole conduction. The QM/MM(ABEEM) combined method, which involves the integration of QM and the ABEEM polarizable force field, was developed to investigate the deprotonation of neutral and cation free radicals in G-tetrad

The oxidation of the Be/Al and Al/Be bilayer thin film systems deposited by magnetron sputtering have been studied by photoelectron spectroscopy and transmission electron microscopy. Both systems are oxidized according to the Сabrera-Mott model in the air. Be/BeO/Al/Al2O3 structure is formed, with aluminum represented as localized nanocrystals. The thickness of the beryllium in the Al/Be system and

Proton and hydrogen-bonded networks sustain a broad range of structural and charge transfer processes in supramolecular materials. The modelling of proton dynamics is however challenging and demands insights from prototypical benchmark systems. The intramolecular H-bonding networks induced by either protonation or deprotonation of 3-hydroxyglutaric acid provide intriguing case studies of correlated

Intrinsic magnetic semiconductors hold great interest in the fields of fundamental magnetization and spintronics. One such semiconductor is Cr2Si2Ti6 (CST), a quasi two-dimensional (2D) magnetic semiconductor with potential applications in future magnetic devices. Whereas, the origin of ferromagnetism in CST remains a mystery. To investigate this, ac/dc susceptibility and electronic spin resonance

Inorganic double perovskites have garnered significant attention due to their desirable characteristics, such as low-toxicity, stability and long charge-carrier lifetimes. However, most double perovskites, especially Cs2AgBiBr6, have wide band gaps, which limits power conversion efficiencies. In this work, through the first principles method corrected by self-energy, we investigate the mechanical,

In the published Supporting Information, Figure S1 has an empty field of graph (the time-profile is absent). The correction is of a typographical nature. The corrected graph was used to show the shape of the signal observed and the limits used for signal integration. Hence, it has no influence on the results and conclusions. The Supporting Information is available free of charge at https://pubs.acs

Currently, the mechanical performance of carbon fibers (CFs) has yet to fully realize its theoretical potential. This is predominantly attributed to the significant constraints posed by surface defects, greatly impeding the widespread application of carbon fibers. In order to address this issue, we employed a sonochemical-induced approach in this study to achieve in situ growth of nanoscale zeolitic