9 papers · ranked by Valyu relevance
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We present an open source collection of scripts and programs for the setup, management and evaluation of calculations with the Vienna ab-initio simulation package (VASP), called utils4VASP. It contains 20 independent Python scripts and Fortran programs, all with a unified and intuitive handling concept based on command…
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This work provides a rigorous theoretical investigation of selective error correction strategies for variational quantum algorithms, with focus on understanding the interplay between error suppression, circuit trainability, and computational resource requirements. We develop a mathematical framework that characterizes…
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The thermocatalytic hydrogenation of CO₂ to methanol over Cu/ZnO/Al₂O₃ (CZA) catalysts offers an effective route for CO₂ utilization and methanol production. However, limited CO₂ conversion and catalyst deactivation remain major challenges. Under reaction conditions, ZnO, a crucial structural promoter in the CZA…
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Compositionally complex materials, e.g. high-entropy alloys/oxides, have long been of research interest for their unique mechanical and functional properties thanks to the synergistic effects between the large number of components. More recently, they have emerged as a promising platform for the development of novel…
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Finding the most stable adsorption geometry of a flexible molecule on a catalytic surface remains a key challenge due to the high dimensionality and ruggedness of the potential energy surface. We present a Gradient-Enhanced Genetic Algorithm (GE-GA) for the global optimization of adsorbate–surface configurations…
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While oscillatory structural forces (solvation/depletion) are ubiquitous in colloidal systems, the mechanism by which they guide the precise self-assembly of complex particles remains elusive. Here, we reveal that the extreme sensitivity of these damped oscillatory forces to surface orientation stems from their…
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The capacity to pattern biomolecules within microfluidic devices expands the scope of microfluidic technologies. In such patterned systems, surface-bound components remained localized, while the microfluidic network supplies reagents and removes waste products. This approach has enabled continuous protein expression…
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Molecular-scale hydrophobicity, which governs many important phenomena such as aggregation, repulsion, or separation of molecules, is determined largely by the chemical composition of the functional groups exposed near the surface-water interface. However, the contributions of these groups to water-mediated…
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We present the design and implementation of a portable transfer system equipped with an integrated electrochemical cell that enables the controlled transfer of samples between an electrochemical environment and an ultra-high vacuum (UHV) system without air exposure. This setup allows for the preparation of well-defined…