相关论文: Nature of the interactions determining the stackin…
Following the recent demonstration that van der Waals forces control the ferroelectric ordering of layers within nanoflakes and bulk samples of CuBiP2Se6 and CuInP2S6, it is demonstrated that they also control the internal geometrical…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
Amorphous solids relax via slow molecular rearrangement induced by thermal fluctuations or applied stress. Although microscopic structural signatures predicting these structural relaxations have long been sought, a physically motivated…
Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…
Alignment interactions in active matter are typically modeled as relaxational dynamics toward local consensus. In unbounded systems, this makes alignment effectively decoupled from local density and therefore unable to sustain self-confined…
Using molecular manipulation in a cryogenic scanning tunneling microscope, the structure and rearrangement of sexiphenyl molecules at the buried interface of the organic film with the Cu(110) substrate surface have been revealed. It is…
Recent experimental realizations of bilayer boron materials motivated us to study the structure and properties of $\alpha$-sheet-based bilayer borophenes with interlayer covalent bonds. As shown here, at least three stacking variations are…
Phase separation into compositionally and physically distinct domains is ubiquitous in (non)living matter ranging from alloys and emulsions to biomolecular condensates in cells. The organization of these domains can be controlled, for…
It is known that the ground states of organic conductors have a diversity reflecting the spatial arrangement of the constituent molecules within the unit cell. A systematic theoretical search for the unifying view behind such possible…
We experimentally investigate the structural behavior of an interacting colloidal monolayer being driven across a decagonal quasiperiodic potential landscape created by an optical interference pattern. When the direction of the driving…
The formation of correlated structures is of importance in many diverse contexts such as strongly coupled plasmas, soft matter, and even biological mediums. In all these contexts the dynamics are mainly governed by electrostatic…
The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…
A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
In this feature article, we provide an overview of our research on statistical copolymers as a coating material for metal oxide nanoparticles and surfaces. These copolymers contain functional groups enabling non-covalent binding to oxide…
Solid oxygen is a unique molecular crystal whose phase diagram is mostly imposed by magnetic ordering, i.e., each crystal phase has a specific magnetic structure. However, recent experiments showed that high-pressure $\delta$-phase is…
A phenomenological description for active bundles of polar filaments is presented. The activity of the bundle results from crosslinks, that induce relative displacements between the aligned filaments. Our generic description is based on…
We present an overview of our understanding of electrostatic interactions between charged macromolecular surfaces mediated by mobile counter- and coions. The dichotomy between the weak and the strong coupling regimes is described in detail…
Charged colloidal particles trapped at an air--water interface are well known to form an ordered crystal, stabilized by a long ranged repulsion, the details of this repulsion remain something of a mystery, but all experiments performed to…