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Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish…
Ordering processes in fcc-alloys with composition A_3B (like Cu_3Au, Cu_3Pd, CoPt_3 etc.) are investigated by Monte Carlo simulation within a class of lattice models based on nearest-neighbor (NN) and second-neighbor (NNN) interactions.…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
Complex organic molecules (COMs) have been widely observed in molecular clouds and protostellar environments. One of the formation mechanisms of COMs is radical reactions on the icy grain surface driven by UV irradiation. While many…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
The inclusion of molecular physics is an important piece that tends to be missing from the puzzle when modeling the spectra of supernovae (SNe). Molecules have both a direct impact on the spectra, particularly in the infrared, and an…
The phase transition temperature for the Bose-Einstein condensation (BEC) of weakly-interacting Bose gases in three dimensions is known to be related to certain non-universal properties of the phase transition of three-dimensional O(2)…
The interaction of carbon monoxide molecules with atomic-scale platinum nanojunctions is investigated by low temperature mechanically controllable break junction experiments. Combining plateaus' length analysis, two dimensional…
The structure of CO adsorbates on the Rh(110) surface is studied at full coverage using first-principles techniques. The relative energies of different adsorbate geometries are determined by means of accurate structure optimizations. In…
Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…
Defects are believed to play a fundamental role in the supersolid state of 4He. We report on studies by exact Quantum Monte Carlo (QMC) simulations at zero temperature of the properties of solid 4He in presence of many vacancies, up to 30…
A system of optimal biaxial molecules placed at the sites of a cubic lattice is studied in an extended Lebwohl-Lasher model. Molecules interact only with their nearest neighbors through the pair potential that depends on the molecule…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…
Within the atom-vacancy exchange mechanism in a nearest-neighbor interaction model we investigate the kinetics of surface-induced ordering processes close to the (001) surface of an fcc A_3B-alloy. After a sudden quench into the ordered…
We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their…
Three-dimensional (3D) excitonic complexes influence the optoelectronic properties of bulk semiconductors. More generally, correlated few-particle molecules and ions, held together by pairwise Coulomb potentials, play a fundamental role in…
We demonstrate the microscopic role of oxygen vacancies spatially confined within nanometer inter-spacing (about 1 nm) in BiFeO3, using resonant soft X-ray scattering techniques and soft X-ray spectroscopy measurements. Such vacancy…
Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive molecular dynamics simulations with model-based or…
We study the current and shot noise in a linear array of metallic nanoparticles taking explicitly into consideration their discrete electronic spectra. Phonon assisted tunneling and dissipative effects on single nanoparticles are…
Many problems in materials science and biology involve particles interacting with strong, short-ranged bonds, that can break and form on experimental timescales. Treating such bonds as constraints can significantly speed up sampling their…