相关论文: Decoupling Electric Field and Temperature-Driven A…
Photocatalytic and photovoltaic activity depends on the optimal alignment of electronic levels at the molecule/semiconductor interface. Establishing level alignment experimentally is complicated by the uncertain chemical identity of the…
Ferroelectric HfO2 is a promising candidate for next-generation memory devices due to its CMOS compatibility and ability to retain polarization at nanometer scales. However, the polar orthorhombic phase (Pca2_1) responsible for…
Tokamak start-up is characterized by low electron densities and strong electric fields, in order to quickly raise the plasma current and temperature, allowing the plasma to fully ionize and magnetic flux surfaces to form. Such conditions…
$\beta$ phase gallium oxide ($\beta$-$\rm Ga_2O_3$) demonstrates tremendous potential for electronics applications and offers promising prospects for integration into future space systems with the necessity of high radiation resistance.…
In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polarizability) and their nuclear derivatives along a set of…
Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF parameters based on a machine learning approach. This approach combines the…
Synthesizing new metal-organic frameworks (MOFs) is a challenging task, as the size, morphology, polymorph and type and number of defects present on the synthesis product may depend on many variables, including temperature, solvent,…
Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…
Plasmonic metasurfaces play a crucial role in resonance-driven photocatalytic reactions by effectively enhancing reactivity via localized surface plasmon resonances. Catalytic activity can be selectively modulated by tuning the strength of…
In a uniform radio-frequency (RF) plasma between a large electrode pair, the addition of an axial magnetic field induces diverse longitudinal filaments. To reveal its pattern dynamics, we conduct two-dimensional (2D) Particle-In-Cell (PIC)…
The mobility of O atoms at very low temperatures is not generally taken into account, despite O diffusion would add to a series of processes leading to the observed rich molecular diversity in space. We present a study of the mobility and…
We report a combined experimental and theoretical study on the formation of O2+ by electronimpact double ionization and fragmentation of carbon dioxide (CO2) molecule. Through fragment ions and electron coincidence momentum imaging, we…
Tailoring the nanomorphology of organic photoactive layers through a specialized chain of processing steps is an imperative challenge on the path towards reliable and performant organic electronic manufacturing. This hurdle generally proves…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
The dynamics of burning plasmas in tokamaks are crucial for advancing controlled thermonuclear fusion. This study applies the NeuralPlasmaODE, a multi-region multi-timescale transport model, to simulate the complex energy transfer processes…
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…
High-performance non-volatile resistive random access memories (ReRAM) and their small stimuli control are of immense interest for high-speed computation and big-data processing in the emergent Internet of Things (IOT) arena. Here, we…
We predict the probability of field induced nucleation (FIN) of conductive filaments across the nano-thin dielectric layers in memory and switching devices. The novelty of our analysis is that it deals with a dielectric layer of thickness…
In this work we study the electronic structure and magnetism of a TiO2 film grown on another non-magnetic oxide such as a LaAlO3 (001) substrate, concentrating on the role played by structural relaxation and oxygen vacancies. Using Density…
The motion of metastable helium atoms travelling through a standing light wave is investigated with a semi-classical numerical model. The results of a calculation including the velocity dependence of the dipole force are compared with those…