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The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Operation management of nuclear power plants consists of several computationally hard problems. Searching for an in-core fuel loading pattern is among them. The main challenge of this combinatorial optimization problem is the exponential…
Quantum computing and machine learning have potential for symbiosis. However, in addition to the hardware limitations from current devices, there are still basic issues that must be addressed before quantum circuits can usefully incorporate…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
Quantum Computers offer an intriguing challenge in modern Computer Science. With the inevitable physical limitations to Moore's Law, quantum hardware provides avenues to solve grander problems faster by utilizing Quantum Mechanical…
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this paper, we develop a quantum linear…
The development of high-activity and low-price cathodic catalysts to facilitate the electrochemical sluggish O$_2$ reduction reaction (ORR) is very important to achieve the commercial application of fuel cells. Here, we have investigated…
The exploration of potential energy operators in quantum systems holds paramount significance, offering profound insights into atomic behaviour, defining interactions, and enabling precise prediction of molecular dynamics. By embracing the…
Oxygen evolution reaction (OER) electrolysis, as an important reaction involved in water splitting and rechargeable metal-air battery, has attracted increasing attention for clean energy generation and efficient energy storage. Nickel/iron…
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as…
In recent years, quantum computing has drawn significant interest within the field of high-energy physics. We explore the potential of quantum algorithms to resolve the combinatorial problems in particle physics experiments. As a concrete…
Quantum computing promises exponential acceleration for fluid flow simulations, yet the measurement overhead required to extract flow features from quantum-encoded flow field data fundamentally undermines this advantage--a critical…
Quantum computing promises to tackle technological and industrial problems insurmountable for classical computers. However, today's quantum computers still have limited demonstrable functionality, and it is expected that scaling up to…
The Newton-Raphson (NR) method is widely used for solving power flow (PF) equations due to its quadratic convergence. However, its performance deteriorates under poor initialization or extreme operating scenarios, e.g., high levels of…
This article presents a comparative analysis of quantum Otto and Stirling engines using atom-photon interactions as the working substance. Two models are considered: a two-level Jaynes-Cummings system and a four-level atomic system confined…
Pt electrocatalytic nanoparticles were deposited onto hybrid carriers composed of reduced graphene oxide (rGO)-transition metal hexacyanoferrate (Prussian Blue-PB) and the resulting system's electrochemical activity was investigated during…
A new model for the intermediate compound of the hydrogen evolution reaction (HER) is proposed, for the electrochemical reduction of hydrogen in the presence of bisulfate on platinum(111). The formation of this compound, a regular 2…
Quantum computing applications are an emerging field in high-energy physics. Its ambitious fusion with artificial intelligence is expected to deliver significant efficiency gains over existing methods and/or enable computation from a…
Quantum optimization has emerged as a promising frontier of quantum computing, providing novel numerical approaches to mathematical optimization problems. The main goal of this paper is to facilitate interdisciplinary research between the…
The correlation between ex situ electronic conductivity, oxygen vacancy content, flat-band potential (Efb), and the oxygen evolution reaction (OER) activity for a wide range of perovskite compositions are investigated experimentally and…