Related papers: Structure discovery in Atomic Force Microscopy ima…
Water exhibits rich polymorphism, where more than 20 crystalline phases have been experimentally reported. Five of them are metastable and form at low temperatures by either heating amorphous ice or degassing clathrate hydrates. However,…
The (111) surface of CaF$_2$ has been intensively studied with large-amplitude frequency-modulation atomic force microscopy and atomic contrast formation is now well understood. It has been shown that the apparent contrast patterns obtained…
The folding and structure of biomacromolecules depend on the 3D distributions of their constituents, which ultimately controls their functionalities and interactions with other biomacromolecules. Atom probe tomography (APT) with its…
The influences of water molecules surrounding biological molecules during irradiation with heavy particles (atoms,ions) are currently a major subject in radiation science on a molecular level. In order to elucidate the underlying complex…
Amorphous ice phases are key constituents of water's complex structural landscape. This study investigates the polyamorphic nature of water, focusing on the complexities within low-density amorphous ice (LDA), high-density amorphous ice…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
Adsorbed layers of water are ubiquitously present at surfaces and fill in microscopic pores, playing a central role in many phenomena in such diverse fields as materials science, geology, biology, tribology, nanotechnology. Despite such…
Atomic Force Microscopy (AFM) allows to reconstruct the topography of surface with a resolution in the nanometer range. The exceptional resolution attainable with the AFM makes this instrument a key tool in nanoscience and technology. The…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
The properties of some forms of water ice reserve still intriguing surprises. Besides the several stable or metastable phases of pure ice, solid mixtures of water with gases are precursors of other ices, since in some cases they may be…
Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their applications are in aqueous environments, to understand their function it is essential to know the structure and dynamics of the water…
The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign…
Scanning tunnelling microscopy (STM) with a functionalized tip apex reveals the geometric and electronic structure of a sample within the same experiment. However, the complex nature of the signal makes images difficult to interpret and has…
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here we report a first principles study of confined…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
The properties of water ice at megabar pressure are characterized with ab initio computer simulations. The focus lies on the metallic Cmcm phase and its insulating distorted analogue with Pnma symmetry. Both phases were recently predicted…
Water's phase diagram remains one of the most intricate and challenging benchmarks in molecular modeling. In this study, we compute the phase diagram of water using an Atomic Cluster Expansion (ACE) potential trained on density-functional…
We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. Based on a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…