7 papers · ranked by Valyu relevance
Shirin Faraji, Johannes Ehrmaier, Maximilian Menger
Here, PySurf is introduced as an innovative code framework, which is specifically designed for rapid prototyping and development tasks for data-science applications in computational chemistry. To illustrate the potential of the framework, a code for nonadiabatic surface-hopping simulations based on the Landau-Zener…
Emmanuel Ren, François-Xavier Coudert
Molecular adsorption in nanoporous materials has many large-scale industrial applications ranging from separation to storage. To design the best materials, computational simulations are key in guiding the experimentation and engineering processes. Because nanoporous materials exist in a plethora of forms, we need to…
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Heterogeneous and electrocatalysts play a crucial role in enabling various industrial chemical transformations, with quantum chemistry calculations serving as a fundamental tool for investigating their atomic-scale properties. Advances in computational power have facilitated the study of increasingly complex catalytic…
Sung Sakong, Axel Groß, R. Jürgen Behm
As an example for bimetallic surfaces in general, we have systematically investigated the thermodynamic surface properties of bimetallic Ag/Pt(111) and Ag/Pd(111) surfaces, including pseudomorphic Ag film covered surfaces and M1Ag3/M(111) (M = Pt, Pd) monolayer surface alloys, by periodic density functional theory…
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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…
Shomik Verma, Daniel Farrell, Rachel Evans
Luminescent solar concentrators (LSCs) are a promising technology to help integrate solar cells into the built environment, as they are colorful, semi-transparent, and can collect diffuse light. While LSCs have traditionally been cuboidal, in recent years a variety of unconventional geometries have arisen, for example…
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In this contribution, we will review the concepts and principles used to characterize and discuss the structure, stability, adsorption properties and catalytic reactivity of bimetallic surfaces in an atomic scale picture. Starting from early stages, we will emphasize recent experimental and theoretical findings that…