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Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
Javier Carrasco, Wei Liu, Angelos Michaelides +1
Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal surfaces has become possible in recent years thanks to exciting developments in de…
Nature of proton transport in a water-filled carbon nanotube and in liquid water
Ji Chen, Xin-Zheng Li, Qianfan Zhang +2
Proton transport (PT) in bulk liquid water and within a thin water-filled carbon nanotube has been examined with ab initio pathintegral molecular dynamics (PIMD). Barrierless proto…
Quantum effects in the diffusion of hydrogen on Ru(0001)
Eliza M. McIntosh, K. Thor Wikfeldt, John Ellis +2
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provi…
The Microscopic Features of Heterogeneous Ice Nucleation May Affect the Macroscopic Morphology of Atmospheric Ice Crystals
Stephen J. Cox, Zamaan Raza, Shawn M. Kathmann +2
It is surprisingly difficult to freeze water. Almost all ice that forms under "mild" conditions (temperatures > -40 degrees Celsius) requires the presence of a nucleating agent - a…
Solvent Induced Proton Hopping at a Water-Oxide Interface
Gabriele Tocci, Angelos Michaelides
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connectio…
Benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their Description of sI Methane Hydrate against Diffusion Monte Carlo
Stephen J. Cox, Michael D. Towler, Dario Alfè +1
High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion domina…