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In the plasmonic metal-semiconductor systems, the interfacial structure is vital for both charge separation and photocatalytic reaction. However, the role of interfacial defects, a ubiquitous phenomenon in the metal-semiconductor heterostructure, is not well understood, especially for the hot hole-involved water oxidation reaction. Herein, we studied the effect of interfacial defects, derived from oxygen vacancies, on plasmonic photocatalytic water oxidation. In addition, we found that the plasmon-induced water oxidation activity decreased with the increase in the oxygen vacancies present at the interface, and the activity of Au/TiO2 can be restored after eliminating the defects via a post-oxidation treatment. It is elucidated that a defect state appeared below the conduction band of TiO2 as a result of interfacial defects, which acts as the electron traps and backward transfer channel for electrons to combine with the holes left at the interface. The charge recombination at defect sites leads to the shorter lifetime of hot holes, which is harmful for the kinetics-sluggish water oxidation. This work emphasizes the significance of the interface structure for the plasmon-based photocatalytic process.Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modeling their responses to the charge distribution of electrolytes via the so-called fluctuating charge model. These fluctuating charges are additional degrees of freedom that, in a Born-Oppenheimer spirit, adapt instantaneously to changes in the environment to keep each electrode at a constant potential. Here, we show that this model can be treated in the framework of constrained molecular dynamics, leading to a symplectic and time-reversible algorithm for the evolution of all the degrees of freedom of the system. The computational cost and the accuracy of the new method are similar to current alternative implementations of the model. The advantage lies in the accuracy and long term stability guaranteed by the formal properties of the algorithm and in the possibility to systematically introduce additional kinematic conditions of arbitrary number and form. We illustrate the performance of the constrained dynamics approach by enforcing the electroneutrality of the electrodes in a simple capacitor consisting of two graphite electrodes separated by a slab of liquid water.A mixed radial, angular three-body distribution function g3(rBC, θABC) is introduced, which allows the local atomic order to be more easily characterized in a single graph than with conventional correlation functions. It can be defined to be proportional to the probability of finding an atom C at a distance rBC from atom B while making an angle θABC with atoms A and B, under the condition that atom A is the nearest neighbor of B. As such, our correlation function contains, for example, the likelihood of angles formed between the nearest and the next-nearest-neighbor bonds. To demonstrate its use and usefulness, a visual library for many one-component crystals is produced first and then employed to characterize the local order in a diverse body of elemental condensed-matter systems. Case studies include the analysis of a grain boundary, several liquids (argon, copper, and antimony), and polyamorphism in crystalline and amorphous silicon including that obtained in a tribological interface.Computing the charge mobility of molecular semiconductors requires a balanced set of approximations covering both the electronic structure of the Hamiltonian parameters and the modeling of the charge dynamics. For problems of such complexity, it is hard to make progress without independently validating each layer of approximation. In this perspective, we survey how all terms of the model Hamiltonian can be computed and validated by independent experiments and discuss whether some common approximations made to build the model Hamiltonian are valid. We then consider the range of quantum dynamics approaches used to model the charge carrier dynamics stressing the strong and weak points of each method on the basis of the available computational results. Finally, we discuss non-trivial aspects and novel opportunities related to the comparison of theoretical predictions with recent experimental data.We investigate the full pair-distribution function of a homogeneous suspension of spherical active Brownian particles interacting by a Weeks-Chandler-Andersen potential in two spatial dimensions. The full pair-distribution function depends on three coordinates describing the relative positions and orientations of two particles, the Péclet number specifying the activity of the particles, and their mean packing density. This five-dimensional function is obtained from Brownian dynamics simulations. We discuss its structure taking into account all of its degrees of freedom. In addition, we present an approximate analytic expression for the product of the full pair-distribution function and the interparticle force. click here We find that the analytic expression, which is typically needed when deriving analytic models for the collective dynamics of active Brownian particles, is in good agreement with the simulation results. The results of this work can thus be expected to be helpful for the further theoretical investigation of active Brownian particles as well as nonequilibrium statistical physics in general.Triply periodic continuous morphologies (networks) arising as a result of the microphase separation in block copolymer melts have so far never been observed self-assembled in systems of particles with spherically symmetric interaction. We report a molecular dynamics simulation where two simple one-component liquids form upon cooling an equilibrium network with the Fddd space group symmetry. This complexity reduction in the liquid network formation in terms of the particle geometry and the number of components evidences the generic nature of this class of phase transition, suggesting opportunities for producing these structures in a variety of new systems.