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5 papers · 2 filters
What Makes a Good Descriptor for Heterogeneous Ice Nucleation on OH-Patterned Surfaces
Philipp Pedevilla, Martin Fitzner, Angelos Michaelides
Freezing of water is arguably one of the most common phase transitions on Earth and almost always happens heterogeneously. Despite its importance, we lack a fundamental understandi…
Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals
W. Fang, J. O. Richardson, J. Chen +2
Hydrogen diffusion on metals exhibits rich quantum behavior, which is not yet fully understood. Using simulations, we show that many hydrogen diffusion barriers can be categorized…
Structure-Dynamics Relation in Physically-Plausible Multi-Chromophore Systems
George C. Knee, Patrick Rowe, Luke D. Smith +2
We study a large number of physically-plausible arrangements of chromophores, generated via a computational method involving stochastic real-space transformations of a naturally oc…
Exploring water adsorption on isoelectronically doped graphene using alchemical derivatives
Yasmine S. Al-Hamdani, Angelos Michaelides, O. Anatole von Lilienfeld
The design and production of novel 2-dimensional materials has seen great progress in the last decade, prompting further exploration of the chemistry of such materials. Doping and…
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
Theodoros Tsatsoulis, Felix Hummel, Denis Usvyat +7
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theor…