Skip to main content

Research Repository

Advanced Search

Outputs (3)

Exploring energy landscapes: metrics, pathways, and normal mode analysis for rigid-body molecules (2013)
Journal Article
Rühle, V., Kusumaatmaja, H., Chakrabarti, D., & Wales, D. (2013). Exploring energy landscapes: metrics, pathways, and normal mode analysis for rigid-body molecules. Journal of Chemical Theory and Computation, 9(9), 4026-4034. https://doi.org/10.1021/ct400403y

We present new methodology for exploring the energy landscapes of molecular systems, using angle-axis variables for the rigid-body rotational coordinates. The key ingredient is a distance measure or metric tensor, which is invariant to global transla... Read More about Exploring energy landscapes: metrics, pathways, and normal mode analysis for rigid-body molecules.

Defect motifs for constant mean curvature surfaces (2013)
Journal Article
Kusumaatmaja, H., & Wales, D. (2013). Defect motifs for constant mean curvature surfaces. Physical Review Letters, 110(16), Article 165502. https://doi.org/10.1103/physrevlett.110.165502

The energy landscapes of electrostatically charged particles embedded on constant mean curvature surfaces are analyzed for a wide range of system size, curvature, and interaction potentials. The surfaces are taken to be rigid, and the basin-hopping m... Read More about Defect motifs for constant mean curvature surfaces.

Anisotropic wetting and de-wetting of drops on substrates patterned with polygonal posts (2013)
Journal Article
Vrancken, R., Blow, M., Kusumaatmaja, H., Hermans, K., Prenen, A., Bastiaansen, C., …Yeomans, J. (2013). Anisotropic wetting and de-wetting of drops on substrates patterned with polygonal posts. Soft Matter, 9(3), 674-683. https://doi.org/10.1039/c2sm26393a

We present results showing how water drops, produced by ink-jet printing, spread on surfaces patterned with lattices of diamond or triangular posts. Considering post widths typically [similar]7 μm and lattice spacings between 15 and 40 μm, we observe... Read More about Anisotropic wetting and de-wetting of drops on substrates patterned with polygonal posts.