954 citations · 1.6k across the 9 of their papers we have counts for
9 papers
La Agente Óptima: Towards Agentic Self-Driving Laboratories
Marcel Müller, Jiaru Bai, Willi Gottstein +14
Self-driving laboratories (SDLs) combine automated experimentation with adaptive decision-making to accelerate scientific discovery. Their operation nevertheless often depends on h…
How do interfaces alter the dynamics of supercooled water?
Piero Gasparotto, Martin Fitzner, Stephen J. Cox +2
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging…
Ice is Born in Low-Mobility Regions of Supercooled Liquid Water
Martin Fitzner, Gabriele C. Sosso, Stephen J. Cox +1
When an ice crystal is born from liquid water two key changes occur: (i) the molecules order; and (ii) the mobility of the molecules drops as they adopt their lattice positions. Mo…
On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods
Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner +6
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption…
Heterogeneous Seeded Molecular Dynamics as a Tool to Probe the Ice Nucleating Ability of Crystalline Surfaces
Philipp Pedevilla, Martin Fitzner, Gabriele C. Sosso +1
Ice nucleation plays a significant role in a large number of natural and technological processes, but it is challenging to investigate experimentally because of the small time (ns)…
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
Martin Fitzner, Laurent Joly, Ming Ma +3
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonpl…
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…
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity
Martin Fitzner, Gabriele C Sosso, Stephen J Cox +1
What makes a material a good ice nucleating agent? Despite the importance of heterogeneous ice nucleation to a variety of fields, from cloud science to microbiology, major gaps in…
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
Gabriele C. Sosso, Ji Chen, Stephen J. Cox +4
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the ea…