An embedded cluster model is used to estimate the molecular dipole moment of crystalline dimethylnitramine (DMNA). The electrostatic potential due to the crystal is included in the calculation via the SCREEP (surface charge representation of the electrostatic embedding potential) approach. The resulting dipole moment for DMNA in the crystalline environment is 6.69 D. This number is more than 40...

In contrast to van der Waals (vdW) forces, Coulombic dipolar forces may play a significant role in the coagulation of nanoparticles (NPs) but has received little or no attention. In this work, the effect of dipole-dipole interaction on the enhancement of the coagulation of two spherically shaped charge-neutral TiO(2) NPs, in the free molecular regime, is studied using classical molecular dynami...

We analyzed the dielectric properties of molecular liquids using the external field method with reaction field approximations. The applicability of this method to determine the dielectric properties of molecules with zero (1,4-dioxane) and non-zero (water and bio-molecular aqueous solutions) permanent dipole moment was studied. The relative static dielectric constant obtained using the external...

A quantum gas of ultracold polar molecules, with long-range and anisotropic interactions, not only would enable explorations of a large class of many-body physics phenomena but also could be used for quantum information processing. We report on the creation of an ultracold dense gas of potassium-rubidium (40K87Rb) polar molecules. Using a single step of STIRAP (stimulated Raman adiabatic passag...

Nonequilibrium molecular dynamics simulations of hen egg white lysozyme have been performed in the canonical ensemble at 298 K in the presence of external electromagnetic fields of varying intensity in the microwave to far-infrared frequency range. Significant nonthermal field effects were noted, such as marked changes in the protein's secondary structure which led to accelerated incipient loca...

We present a theoretical study of Janus-like magnetic particles at low temperature. To describe the basic features of the Janus-type magnetic colloids, we put forward a simple model of a spherical particle with a dipole moment shifted outwards from the centre and oriented perpendicular to the particle radius. Using direct calculations and molecular dynamics computer simulations, we investigate ...

The three main methods to implement molecular polarization (point dipoles, fluctuating charges, and shell model) are tested against high level ab initio calculations for a molecule (water, carbon tetrachloride) close to a point charge (at the distance of a lithium or magnesium ion). The goal is to check whether an approximation (linear polarization) strictly valid at large intermolecular distan...