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Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like Density Functional Theory (DFT), which have…

Understanding the structure and properties of refractory oxides are critical for high temperature applications. In this work, a combined experimental and simulation approach uses an automated closed loop via an active-learner, which is…

Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…

Chemical Physics · Physics 2025-10-31 Jan Elsner , K Nikolas Lausch , Jörg Behler

Polaritons are quasiparticles resulting from strong quantum coupling of light and matter. Peculiar properties of polaritons are a mixture of physics usually restricted to one of these realms, making them interesting for study not only from…

Quantum Gases · Physics 2023-08-14 Andrzej Opala , Michał Matuszewski

In the realm of modern materials science and advanced electronics, ferroelectric materials have emerged as a subject of great intrigue and significance, chiefly due to their remarkable property of reversible spontaneous polarization. This…

Materials Science · Physics 2025-07-31 Kai Kong , Qiang Wang , Yixuan Li , Yitong Liang

This paper is a contribution to the understanding of the thermal properties of aging systems where statistically independent degrees of freedom with largely separated timescales are expected to coexist. Focusing on the prototypical case of…

Statistical Mechanics · Physics 2015-06-03 Federico Corberi , Giuseppe Gonnella , Antonio Piscitelli

Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…

Quantum Physics · Physics 2020-04-03 Viv Kendon

Thermoelectric devices are heat engines, which operate as generators or refrigerators using the conduction electrons as a working fluid. The thermoelectric heat-to-work conversion efficiency has always been typically quite low, but much…

Statistical Mechanics · Physics 2016-11-11 G. Benenti , H. Ouerdane , C. Goupil

Materials with strong electronic Coulomb interactions play an increasing role in modern materials applications. "Thermochromic" systems, which exhibit thermally induced changes in their optical response, provide a particularly interesting…

Strongly Correlated Electrons · Physics 2009-05-31 Jan M. Tomczak , Silke Biermann

Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…

In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…

Quantum Physics · Physics 2024-10-28 Ana Clara das Neves Silva , Clebson Cruz

Using a quantumlike description for light propagation in nonhomogeneous optical fibers, quantum information processing can be implemented by optical means. Quantum-like bits (qulbits) are associated to light modes in the optical fiber and…

Quantum Physics · Physics 2009-11-07 M. A. Man'ko , V. I. Man'ko , R. Vilela Mendes

With the rapid development of economy, the consumption of fossil fuels, and the increasing environment pollution, there is in urgent need of seeking clean and renewable energy sources, as well as highly efficient and low-cost energy storage…

Applied Physics · Physics 2019-07-22 Jing Zhang , Yingxue Cui , Guangcun Shan

Optical phase-change materials are highly promising for emerging applications such as tunable metasurfaces, reconfigurable photonic circuits, and non-von Neumann computing. However, these materials typically require both high melting…

Recently, the coupling of ferroelectrics with electrochemical reactions has attracted increasing interest for harvesting waste heat. The change of polarisation of a ferroelectric with temperature can be used to influence chemical reactions,…

The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…

Materials Science · Physics 2024-11-06 Adam M. Krajewski

Advantages of quantum effects in several technologies, such as computation and communication, have already been well appreciated, and some devices, such as quantum computers and communication links, exhibiting superiority to their classical…

Quantum Physics · Physics 2020-11-03 Aslı Tuncer , Özgür E. Müstecaplioğlu

The possible use of spin and magnets in place of charge and capacitors to store and process information is well known. Magnetic tunnel junctions are being widely investigated and developed for magnetic random access memories. These are two…

Mesoscale and Nanoscale Physics · Physics 2014-11-26 Behtash Behin-Aein , Jian-Ping Wang , Roland Wiesendanger

With increased power consumption of modern computer components, heat-based circuitry has become ever more relevant due to a lower power expense to process logic bits of information. In heat-based circuits, computations are performed by…

Quantum Physics · Physics 2024-05-29 Kasper Poulsen , Nikolaj T. Zinner

Alkali metal ion batteries, and in particular Li-ion batteries, have become a key technology for current and future energy storage, already nowadays powering many devices of our daily lives. Due to the inherent complexity of batteries and…

Materials Science · Physics 2021-12-14 Holger Euchner , Axel Groß