Publications related to Xile Hu

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Nickel iron layered double hydroxide (NiFe LDH) is one of the best oxygen evolution reaction (OER) catalysts in alkaline electrolytes. However, it performs poorly in neutral electrolytes, and the detailed mechanism is still unclear. Herein, we introduce el ...

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

Wide-bandgap perovskite solar cells (PSCs) are attracting increasing attention because they play an irreplaceable role in tandem solar cells. Nevertheless, wide-bandgap PSCs suffer large open-circuit voltage (V-OC) loss and instability due to photoinduced ...

The magnetic propertiesof transition-metal ions aregenerallydescribed by the atomic spins of the ions and their exchange coupling.The orbital moment, usually largely quenched due the ligand field,is then seen as a perturbation. In such a scheme, S = 1/2 io ...

: We report femtosecond Fe K-edge absorption (XAS) and nonresonant X-ray emission (XES) spectra of ferric cytochrome C (Cyt c) upon excitation of the haem (>300 nm) or mixed excitation of the haem and tryptophan (

We report on a combined experimental and theoretical investigation of the N(D-2) + C6H6 (benzene) reaction, which is of relevance in the aromatic chemistry of the atmosphere of Titan. Experimentally, the reaction was studied (i) under single-collision cond ...

Aqueous rechargeable zinc ion batteries (ZIBs) are regarded as a promising candidates for next-generation energy storage devices but strongly hindered by the limited utilization of the zinc metal anode (below 5%) due to the active water/anion corrosion. He ...

The surface charge of an open water surface is crucialfor solvationphenomena and interfacial processes in aqueous systems. However, themagnitude of the charge is controversial, and the physical mechanismof charging remains incompletely understood. Here we ...

Formamidinium lead triiodide (FAPbI3) has recently been considered as the most promising candidate to achieve highly efficient perovskite solar cells (PSCs). Excitingly, the state-of-the-art highest efficiency of FAPbI3 based PSCs have reached over 25%. Ho ...

High-density surface electromyography (HDsEMG) allows noninvasive muscle monitoring and disease diagnosis. Clinical translation of current HDsEMG technologies is hampered by cost, limited scalability, low usability, and minimal spatial coverage. Here, this ...

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

Among various types of perovskite-based tandem solar cells (TSCs), all-perovskite TSCs are of particular attractiveness for building- and vehicle-integrated photovoltaics, or space energy areas as they can be fabricated on flexible and lightweight substrat ...

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

A multiple time step (MTS) algorithm for trajectory surface hopping molecular dynamics has been developed, implemented, and tested. The MTS scheme is an extension of the ab initio implementation for Born-Oppenheimer molecular dynamics presented in the work ...

The influence of hydrothermal aging on the structural and catalytic properties of two commercial Fe-exchanged zeolite catalysts (Fe-FER and Fe-ZSM-5) in the extruded form employed for the removal of N2O from the exhaust of nitric acid production plants has ...

The surface of aqueous solutions of simple salts was not the main focus of scientific attention for a long while. Considerable interest in studying such systems has only emerged in the past two decades, following the pioneering finding that large halide io ...

Crystallographic point defects (PDs) can dramatically decrease the efficiency of optoelectronic semiconductor devices, many of which are based on quantum well (QW) heterostructures. However, spatially resolving individual nonradiative PDs buried in such QW ...

Hybrid materials constructed from the assembly of inorganic building blocks and organic linkers have shown unique properties and applications. Superstructures of semiconductor magic-sized nanoclusters linked by diamines now join this class of materials. ...

Xile Hu

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Investigation of nickel iron layered double hydroxide for water oxidation in different pH electrolytes

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Mitigating Ion Migration with an Ultrathin Self-Assembled Ionic Insulating Layer Affords Efficient and Stable Wide-Bandgap Inverted Perovskite Solar Cells

Stability and Reactivity of a Polyoxymethylene Dimethyl Ether over Typical Catalysts for Diesel Emission Control (vol 15, pg 848, 2022)

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

Ultrafast Energy Transfer from Photoexcited Tryptophan to the Haem in Cytochrome c

An experimental and theoretical investigation of the N(D-2) + C6H6 (benzene) reaction with implications for the photochemical models of Titan

Ion Selective and Water Resistant Cellulose Nanofiber/MXene Membrane Enabled Cycling Zn Anode at High Currents

The Three-Phase Contact Potential Difference Modulates the Water Surface Charge

Interfacial engineering from material to solvent: A mechanistic understanding on stabilizing alpha-formamidinium lead triiodide perovskite photovoltaics

Wearable High-Density MXene-Bioelectronics for Neuromuscular Diagnostics, Rehabilitation, and Assistive Technologies

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

High-Performance Flexible All-Perovskite Tandem Solar Cells with Reduced V-OC-Deficit in Wide-Bandgap Subcell

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

A multiple time step algorithm for trajectory surface hopping simulations

Aging of industrial Fe-zeolite based catalysts for nitrous oxide abatement in nitric acid production plants

Computer Simulation of the Surface of Aqueous Ionic and Surfactant Solutions

Imaging Nonradiative Point Defects Buried in Quantum Wells Using Cathodoluminescence

2020 JCP Emerging Investigator Special Collection

Magic clusters are better together