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Carbon nanotubes are modeled as point particle configurations in the framework of Molecular Mechanics, where interactions are described by means of short range attractive-repulsive potentials. The identification of local energy minimizers…
We report on the low temperature behaviour of the colloidal electrolyte by means of Molecular Dynamics simulations, where the electrostatic interactions were modeled using effective screened interactions. As in previous works, we have found…
A hexagonal structure of solid molecular hydrogen with $P6_122$ symmetry is calculated to be more stable below about 200 GPa than the monoclinic $C2/c$ structure identified previously as the best candidate for phase III. We find that the…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We report on experimental results obtained from collisions of slow highly charged Ar9+ ions with a carbon monoxide dimer (CO)2 target. A COLTRIMS setup and a Coulomb explosion imaging approach are used to reconstruct the structure of the CO…
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…
The superconducting transition temperatures of high-Tc compounds based on copper, iron, ruthenium and certain organic molecules are discovered to be dependent on bond lengths, ionic valences, and Coulomb coupling between electronic bands in…
In this paper we consider the problem of characterizing the minimum energy configurations of a finite system of particles interacting between them due to attracting or repulsive forces given by a certain inter molecular potential. We limit…
We investigate the electron transport properties of a model magnetic molecule formed by two magnetic centers whose exchange coupling can be altered with a longitudinal electric field. In general we find a negative differential conductance…
The one-dimensional configuration coordinate model (1D-CCM) is widely used for the analysis of photoluminescence in molecules and doped solids, and relies on a linear combination of the equilibrium nuclear configurations of ground and…
Among all the properties required for the design of the next generation of PCM (density, heat capacity, thermal expansion, latent energy, volume change upon melting, corrosion rate, etc.) the thermal transport properties are by far the…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
We propose a simple analytical form of the partition function for charged bosons localised in a random potential and derive the consequent thermodynamics below the superfluid transition temperature. In the low temperature limit, the…
Molecular dynamics simulations of selected members of the cyano-biphenyl series of dimers (CBnCB) have been set up using atomistic detail interactions among intermolecular pairs of united atoms and allowing fully for the flexibility of the…
The dense packing of interacting particles on spheres has proved to be a useful model for virus capsids and colloidosomes. Indeed, icosahedral symmetry observed in virus capsids corresponds to potential energy minima that occur for magic…
We examine the translation and rotation of an uncharged spheroidal colloid in polar solvents (water) near a charged flat surface. We solve the nonlinear Poisson-Boltzmann equation outside of the colloid in two dimensions for all tilt angles…
The problems of the intermediate-range atomic structure of glasses and of the mechanism for the glass transition are approached from the low-temperature end in terms of a scenario for the atomic organization that justifies the use of an…
Detailed thermodynamic analysis of complex systems with multiple stable configurational states allows for insight into the cooperativity of each individual transition. In this work we derive a heat capacity decomposition comprising…
We consider the Coulomb gas of $N$ particles on the sphere and show that the logarithmic energy of the configurations approaches the minimal energy up to an error of order $\log N$, with exponentially high probability and on average,…
In this thesis, we develop a simple model potential for polar molecules that effectively and accurately represents the thermodynamics of dilute gases. This potential models dipolar interactions, with a nonpolar spherical component, as seen…