相关论文: A transferable ab-initio based force field for aqu…
We extend the program potfit, which generates effective atomic interaction potentials from ab initio data, to electrostatic interactions and induced dipoles. The potential parametrization algorithm uses the Wolf direct, pairwise summation…
Combining Deep-UV second harmonic generation spectroscopy with molecular simulations, we confirm and quantify the specific adsorption of guanidinium cations to the air-water interface. Using a Langmuir analysis and measurements at multiple…
This work is concerned with a simple model for a polar fluid, a Gaussian field model based on the excess density and on the polarization. It is a convenient framework to implement the dielectric properties of correlated liquids that stem…
We introduce a scalable, translationally invariant variational theory for ab initio polarons that remains applicable across coupling regimes without resorting to supercells. Our approach combines a momentum-projected Toyozawa-type…
In the course of our investigations of the adsorption of ions to the air-water interface, we previously reported the surprising result that doubly-charged carbonate anions exhibit a stronger surface affinity than do singly-charged…
The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly…
We stabilize monoatomic carbon chains in water by attaching them to gold nanoparticles (NPs) by means of the laser ablation process. Resulting nanoobjects represent pairs of NPs connected by multiple straight carbon chains of several…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
We demonstrate here a controllable variation in the Casimir force. Changes in the force of up to 20% at separations of ~100 nm between Au and AgInSbTe (AIST) surfaces were achieved upon crystallization of an amorphous sample of AIST. This…
The structure of an aqueous solution of sodium chloride at a planar electrode is investigated by integral equation techniques. With the central force water model the aqueous electrolyte is modelled as a mixture of sodium and chloride ions…
The in-plane polarizational stopping power of heavy-ion diclusters in a two-dimensional strongly coupled electron liquid is studied. Analytical expressions for the stopping power of both fast and slow projectiles are derived. To go beyond…
Relativistic strong-field ionization of hydrogen-like atoms or ions in a constant crossed electromagnetic field is studied. The transition amplitude is formulated within the strong-field approximation in G\"oppert-Mayer gauge, with initial…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
Intermolecular polarization interactions in water are determined using a minimal atomic multipole model constructed with distributed polarizabilities. Hydrogen bonding and other properties of water-water interactions are reproduced to fine…
The force on a macroscopic polarizable body in an inhomogenous electromagnetic field is calculated for three simple exactly solvable situations. Comparing different approaches we pinpoint possible pitfalls and resolve recent confusion about…
Hydrogen peroxide plays a key role in many environmental and industrial chemical processes. We performed classical Molecular Dynamics and Continuous Fractional Component Monte Carlo simulations to calculate thermodynamic properties of H2O2…
The physicochemical characterization of trivalent ions is limited due to a lack of accurate force fields. By leveraging the latest machine learning force field to model aqueous $\text{AlCl}_{3}$, we discover that upon dissolution of…
We have directly observed reversal of the polarity of charged surfaces in water upon the addition of tri- and quadrivalent ions using atomic force microscopy. The bulk concentration of multivalent ions at which charge inversion reversibly…
The analytic derivation of the dynamic Stark shift of hydrogenic energy levels in the presence of the circularly polarized laser light is presented. We use the classical framework with considering an adiabatically damped laser+atom…
Realization of electromagnetic energy confinement beyond the diffraction limit is of paramount importance for novel applications like nano-imaging, information processing, and energy harvest. Current approaches based on surface plasmon…