Related papers: Molecular hydrogen in silicon: A path-integral sim…
The formation of diatomic molecules with rotational and vibrational coherence is demonstrated experimentally in free-to-bound two-photon femtosecond photoassociation of hot atoms. In a thermal gas at a temperature of 1000 K, pairs of…
A vast amount of Raman spectroscopic data, obtained using diamond anvil cell technique under in situ high pressure-temperature conditions, has been used for mapping the phase transitions of hydrogen in the temperature range of 300 K to 900…
Spin defects in silicon carbide (SiC) have attracted increasing interest due to their excellent optical and spin properties, which are useful in quantum information processing. In this paper, we systematically investigate the temperature…
Mechanical shear deformations lead, in some cases, to effects similar to those resulting from ion irradiation. Here we characterize the effects of shear velocity and temperature on amorphous silicon (\aSi) modelled using classical molecular…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
We present an analysis of archival ISO observations of pure-rotational lines of H2 in three pointings in the central 3 parsecs of the Galaxy: toward the Southwest region and Northeast region of the Galactic center Circumnuclear Disk, and…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
According to the theoretical predictions, insulating molecular hydrogen dissociates and transforms to an atomic metal at pressures P~370-500 GPa. In another scenario, the metallization first occurs in the 250-500 GPa pressure range in…
In this work we report the results concerning calculations for quantum-mechanical rotational transitions in molecular hydrogen, H$_2$, induced by an ultra-cold ground state anti-hydrogen atom $\bar{H}_{1s}$. The calculations are…
We consider the prospect of using ultracold hydrogen atoms for sympathetic cooling of fluorine atoms to microkelvin temperatures. We carry out quantum-mechanical calculations on collisions between cold F and H atoms in magnetically…
We investigate the dynamics of a fluid of dipolar hard spheres in its liquid and glassy phase, with emphasis on the microscopic time or frequency regime. This system shows rather different glass transition scenarios related to its rich…
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…
In contrast to the static operations of conventional semiconductor devices, the dynamic conformational freedom in molecular devices opens up the possibility of using molecules as new types of devices such as a molecular conformational…
Nanoscaling interstitial metal hydrides offers opportunities for hydrogenation applications by enhancing kinetics, increasing surface area, and allowing for tunable properties. The introduction of interfaces impacts hydrogen absorption…
Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective…
Employing a cranking Hamiltonian, in the static path approximation to the partition function, we have studied the behaviour of the moment of inertia of $^{64}Zn$ at a few values of temperatures as a function of the rotation frequency. At a…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
We report new calculations of the cooling rate of primordial gas by the HD molecule, taking into account its ro-vibrational structure. The HD cooling function is calculated including radiative and collisional transitions for J\le8…
Using molecular dynamics simulations we investigate the thermodynamic of particles interacting with a continuous and a discrete versions of a core-softened (CS) intermolecular potential composed by a repulsive shoulder. Dynamic and…
We used 2D coupled sine-Gordon equations combined with 3D heat diffusion equations to numerically investigate the thermal and electromagnetic properties of a $250 \times 70\,\mu\mathrm{m}^2$ intrinsic Josephson junction stack. The 700…