Related papers: Molecular Dynamics Study of Polarization Effects o…
Raman spectroscopy is a powerful and nondestructive method that is widely used to study the vibrational properties of solids or molecules. Simulations of finite-temperature Raman spectra rely on obtaining polarizabilities along molecular…
We continue our studies of atomic alignment in diffuse media, in particularly, in interstellar and circumstellar media, with the goal of developing new diagnostics of magnetic fields in these environments. We understand atomic alignment as…
Heterogeneous ice nucleation is one of the most common and important process in the physical environment. AgI has been proved to be an effective ice nucleating agent in the process of ice nucleation. However, the microscopic mechanism of…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
Recent experimental pion polarizability data are reviewed and analyzed. Data on the radiative \pi^+ meson photoproduction on the proton at MAMI has been used to determine the difference of the electric and magnetic dipole polarizabilities…
LiF-NaF-ZrF4 multicomponent molten salts are identified as promising candidates for coolant salts in molten salt reactors and advanced high-temperature reactors. Herein, ab-initio molecular dynamics (AIMD) calculations were performed and…
In this paper, we present models of Ge-Se glasses heavily doped with Ag obtained from {\it ab initio} simulation and study the dynamics of the network with an emphasis on the motion of Ag$^+$ ions. The models are analyzed with partial pair…
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified…
Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the…
Using the $\approx$15km ALMA long baselines, we imaged the Stokes $I$ emission and linearly polarized intensity ($PI$) in the 1.1-mm continuum band of a very young intermediate-mass protostellar source, MMS 6, in the Orion Molecular…
Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model. The overlap-repulsion and polarization terms of the interaction potential are derived on a purely non empirical, first-principles…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…
A model for realistic InAs quantum dot composition profile is proposed and analyzed, consisting of a double region scheme with an In-rich internal core and an In-poor external shell, in order to mimic the atomic scale phenomena such as…
The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
Using molecular dynamics simulations of many junction stretching processes we analyze the thermopower of silver (Ag), gold (Au), and platinum (Pt) atomic contacts. In all cases we observe that the thermopower vanishes on average within the…
In this paper, we present the formalism of simulating Lyman-$\alpha$ emission and polarization around reionization ($z$ = 8) from a plane-parallel ionization front. We accomplish this by using a Monte Carlo method to simulate the production…