5 papers · ranked by Valyu relevance
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…