1.1k citations · 4k across the 27 of their papers we have counts for
6 papers · 1 filter
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…
Unravelling the Origins of Ice Nucleation on Organic Crystals
Gabriele C. Sosso, Thomas F. Whale, Mark A. Holden +3
Organic molecules such as steroids or amino acids form crystals that can facilitate the formation of ice -- arguably the most important phase transition on earth. However, the orig…
Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)
Melissa L. Liriano, Amanda M. Larson, Chiara Gattinoni +9
The delicate balance between H-bonding and van der Waals interactions determine the stability,structure and chirality of many molecular and supramolecular aggregates weakly adsorbe…
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)…
Fast and accurate quantum Monte Carlo for molecular crystals
Andrea Zen, Jan Gerit Brandenburg, Jiří Klimeš +3
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy…