相关论文: Nature of the interactions determining the stackin…
Charged soft-matter systems--such as colloidal dispersions and charged polymers--are dominated by attractive forces between constituent like-charged particles when neutralizing counterions of high charge valency are introduced. Such…
Two-dimensional covalent organic frameworks (2D-COFs) are an emerging family of catalytical materials with well-defined molecular structures. The stacking of 2D nanosheets and large intrinsic bandgaps significantly impair their performance.…
The thermal conductivity of covalent organic frameworks (COFs), an emerging class of nanoporous polymeric materials, is crucial for many applications, yet the link between their structure and thermal properties remains poorly understood.…
Covalent organic frameworks (COFs) have recently emerged as a new generation of porous polymers combining molecular functionality with the robustness and structural definition of crystalline solids. Drawing on the recent development of…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
The mutual influence of two layers with strongly loclized electrons is exercised through the random Coulomb shifts of site energies in one layer caused by electron hops in the other layer. We trace how these shifts give rise to a voltage…
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density…
Hybrid organic-inorganic materials enable systematic structural tuning through chemical modification of organic ligands. Predictive control, however, requires mechanistic understanding of how ligand chemistry and inorganic frameworks…
Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exceptional candidates for CO2 capture. However, their…
Experiments with polymer latex solutions show the coexistence of order-disorder structures of macroions. Because of the large macroions' sizes, this order-disorder phase coexistence imply the existence of very long-range attractive and…
The unique property of Coulomb interaction in strict one-dimensional (1D) system is revealed that the Coulomb repulsion energy of paired electrons is divergent. As consequences, electrons in 1D system can not doubly occupy the same spatial…
The control and observation of reactants forming a chemical bond at the single-molecule level is a longstanding challenge in quantum physics and chemistry. Using a single CO molecule adsorbed at the apex of an atomic force microscope tip…
The van der Waals coefficients and the separation dependent retardation functions of the interactions between the atomically thin films of the multi-layered transition metal molybdenum disulfide (MoS$_2$) dichalcogenides with the alkali…
The past two decades have seen a remarkable progress in the development of synthetic colloidal agents which are capable of creating directed motion in an unbiased environment at the microscale. These self-propelling particles are often…
Colloidal particles that are confined to an interface effectively form a two-dimensional fluid. We examine the dynamics of such colloids when they are subject to a constant external force, which drives them in a particular direction over…
Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, either throughout reorientation of functional groups grafted…
A few organic conductors show a diversity of exciting properties like Mott insulating behaviour, spin liquid, antiferromagnetism, bad metal or unconventional superconductivity controlled by small changes in temperature, pressure or chemical…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
Electrostatics plays a key role in biomolecular assembly. Oppositely charged biomolecules, for instance, can co-assembled into functional units, such as DNA and histone proteins into nucleosomes and actin-binding protein complexes into…