相关论文: Self-Interaction Correction in Water-Ion Clusters
In previous work we developed a new statistical method for calculating the individual activities of ions including the association of ions. Here we study multi-particle electrostatic interactions connected within higher cluster integrals…
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
Inexpensive numerical methods are key to enable simulations of systems of a large number of particles of different shapes in Stokes flow. Several approximate methods have been introduced for this purpose. We study the accuracy of the…
We present a study the initial stages of ice growth on pristine and oxygen-functionalized highly oriented pyrolytic graphite (O-HOPG), combining low-temperature scanning tunneling microscopy (LT-STM) and machine-learning structural…
Attempts to construct a low-temperature version of the fluid/gravity correspondence have faced obstacles manifested in the form of logarithmic terms in the frequency, $\log(\omega)$, leading to non-local in time constitutive relations for…
The preference of water self-ions (hydronium and hydroxide) towards air/oil-water interfaces is one of the hottest topics in water research due to its importance for understanding properties, phenomena, and reactions of interfaces. In this…
XYG3-type doubly hybrid approximations (xDH) have gained a widespread recognition for their accuracy in describing a diverse range of chemical and physical interactions. However, a recent study (J. Phys. Chem. 2021, 12, 800-807) has…
A recent modification of the Perdew-Zunger self-interaction-correction (SIC) to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provided a framework for explicitly restoring unitary invariance to the expression for the…
One of the major obstacles to accurately model the interstellar chemistry is an inadequate knowledge about the binding energy (BE) of interstellar species with dust grains. In denser region of molecular cloud, where very complex chemistry…
The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation…
We predict the thermodynamic behavior of bulk electrolytes from an ionic Hard-Core (HC) size-augmented self-consistent formalism incorporating asymmetrically the short- and long-range ion interactions via their virial and cumulant…
Despite a mounting evidence that the same gradients which active colloids use for swimming, induce important cross-interactions (phoretic interaction), they are still ignored in most many-body descriptions, perhaps to avoid complexity and a…
We study weakly interacting mixtures of ultracold atoms composed of bosonic and fermionic species in 2D and 1D. When interactions between particles are appropriately tuned, self-bound quantum liquids can be formed. We show that while…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively…
The motion of suspended colloidal particles generates fluid disturbances in the surrounding medium that create interparticle interactions. While such colloidal hydrodynamic interactions (HIs) have been extensively studied in viscous…
Water provides the driving force for the assembly and stability of many cellular components. Despite its impact on biological functions, a nanoscale understanding of the relationship between its structure and dynamics under soft confinement…
Slow long-lived fluctuations of mechanical properties of drying drops of instant coffee water solutions have been found by means of the Drying Drop Technology developed earlier. Parameters of the fluctuations depended on the extent of…