Related papers: Generalized Stillinger--David Potential
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
Recent measurements of microsphere interactions in diverse media suggest that the standard dielectric-continuum models of solution-phase interactions are fundamentally incomplete. Experiments indicate that the interactions of charged…
The nature of electrostatic interaction between like-charged particles at water-air interface is analyzed in this paper. We show that long-ranged electrostatic dipolar attraction between these objects generally exists. Our result provides a…
The multipole expansion of the polarization interaction between a charged particle and an electrically charged particle has long been known to be asymptotic in nature, i.e. the multiple expansion diverges at any finite distance from the…
Recently there has been great interest in Glycol-Water chemistry and solubility and temperature dependent phase dynamics. The Glycol-Water biochemistry of interactions is present in plant biology and chemistry, is of great interest to…
Generalizing the mode-coupling theory for ideal liquid-glass transitions, equations of motion are derived for the correlation functions describing the glassy dynamics of a diatomic probe molecule immersed in a simple glass-forming system.…
We study the variation of the dielectric response of ionic aqueous solutions as function of their ionic strength. The effect of salt on the dielectric constant appears through the coupling between ions and dipolar water molecules. On a…
Local polarization effects, induced by mono and divalent positive ions in water, influence (and in turn are influenced by) the large scale structural properties of the solvent. Experiments can only distinguish this process of interplay in a…
We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…
We analytically analyse the motion of a nonrelativistic charged particle in a cylindrical single capillary. The effective potential for interaction of a charged particle with the inner surface of a capillary is derived as a sum of the…
We derive a microscopic theory for the structural dynamics in the vicinity of the glass transition for a liquid exposed to a one-dimensional periodic potential. The periodic potential breaks translational invariance, in particular, the…
We revisit the derivation of multipole contributions to the atom-wall interaction previously presented in [G. Lach et al., Phys. Rev. A 81, 052507 (2010)]. A careful reconsideration of the angular-momentum decomposition of the second-,…
Universal properties of the Coulomb interaction energy apply to all many-electron systems. Bounds on the exchange-correlation energy, inparticular, are important for the construction of improved density functionals. Here we investigate one…
We study the role of hydrodynamic interactions in the collective behaviour of collections of microscopic active particles suspended in a fluid. We introduce a novel calculational framework that allows us to separate the different…
In this work, we question the generally accepted statement that the character of intermolecular interactions can be directly determined from the scaling exponent. Based on detailed studies of polyatomic molecular systems with precisely…
The general formula for the interaction potential between two point electric charges which contains the lowest order corrections to the vacuum polarization is derived and investigated. Analytical derivation of this formula is based on the…
A theoretical comparison of the electronic excitation and ionisation behaviour of molecular hydrogen oriented either parallel or perpendicular to a linear polarised laser pulse is performed. The investigation is based on a non-perturbative…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
The Casimir-Polder interaction energy between a unipolarizable point atom and a unipolarizable dielectric ring has been limited, until now, to the case when the atom is confined on the axis of symmetry of the ring. We find the generalized…