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Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…
Machine learning potentials have achieved great success in accelerating atomistic simulations. Many of them relying on atom-centered local descriptors are natural for parallelization. More recent message passing neural network (MPNN) models…
Two-dimensional (2D) heterojunctions display a remarkable potential for application in high performance, low power electro-optical systems. p-n junctions based on vertically stacked heterostructures have shown very promising performance as…
High penetration of renewables (RES) and the retirement of thermal units aggravate flexibility scarcity in power systems. Hydrogen-based low-carbon steel production systems possess substantial demand response (DR) potential. This paper…
The efficiency of the conversion of CO$_2$ into CO with nanosecond repetitively pulsed discharges (NRP) is investigated in a high pressure batch reactor. Stable discharges are obtained at up to 12~bar. By-products of CO$_2$ splitting are…
Oxygen vacancies are often essential for stabilizing the orthorhombic ferroelectric phase in HfO$_2$, with cationic doping widely employed to introduce such defects. In contrast, systematic studies on anionic doping to induce…
Extensive X-ray and neutron scattering experiments and additional transmission electron microscopy results reveal the partial decomposition of Nd2-xCexCuO4 (NCCO) in a low-oxygen-fugacity environment such as that typically realized during…
This study examines several techniques to improve the efficiency of the linearized multireference driven similarity renormalization group truncated to one- and two-body operators [MR-LDSRG(2)]. We propose a sequential MR-LDSRG(2)…
Nonelectrochemical hydrogen peroxide direct synthesis (HPDS) under ambient conditions is an environmentally benign and energy-efficient process that produces a green oxidizer. Despite its industrial importance, the reaction mechanism of…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
A quantum control protocol is proposed for the creation of NOON states with $N$ ultracold bosonic atoms on two modes, corresponding to the coherent superposition $\vert N,0\rangle + \vert 0,N\rangle$. This state can be prepared by using a…
The reduction of ferromanganese ores into metallic feedstock is an energy-intensive process with substantial carbon emissions, necessitating sustainable alternatives. Hydrogen-based pre-reduction of manganese-rich ores offers a low-emission…
This work reports the fabrication and characterization of a NiOx/\b{eta}-Ga2O3 heterojunction diode (HJD) that uses a metallic nickel (Ni) target to deposit NiOx layers via reactive RF magnetron sputtering and lift-off processing with >3 kV…
Hydrogen is a promising energy carrier and key agent for many industrial chemical processes1. One method for generating hydrogen sustainably is via the hydrogen evolution reaction (HER), in which electrochemical reduction of protons is…
We extend the ab initio no-core shell model/resonating-group method to include three-nucleon (3N) interactions for the description of nucleon-nucleus collisions. We outline the formalism, give algebraic expressions for the 3N-force…
The advancement of liquid phase electron beam induced deposition has enabled an effective direct-write approach for functional nanostructure synthesis with the possibility of three-dimensional control of morphology. For formation of a…
Increasing anthropogenic carbon dioxide (CO$_2$) emissions have led to rising global temperatures and climate change. Using earth-abundant metal-oxide catalysts such as Cu$_2$O for reducing CO$_2$ through RWGS reaction seems lucrative. In…
Ferroelectric tunnel junctions offer potential for non-volatile memory with low power, fast switching, and scalability, but their performance is limited by a high resistance-area product and a low tunnel electroresistance ratio. To address…
This study presents a three-dimensional electrode for hydrogen evolution reaction (HER), tackling challenges in corrosion resistance, catalytic activity, and durability. The electrode features a rod-connected diamond structure made of…
Nitrogen doping of the carbon is an important method to improve the performance and durability of catalysts for proton exchange membrane fuel cells by platinum-nitrogen and carbon-nitrogen bonds. This study shows that p-phenyl groups and…