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We theoretically investigate the ground-state properties of a molecular para-hydrogen (p-H2) film in which crystallization is energetically frustrated by embedding sodium (Na) atoms periodically distributed in a triangular lattice. In order…
Monte Carlo simulation has been performed on a classical two dimensional XY- model with a modified form of interaction potential to investigate the role of topological defects on the phase transition exhibited by the model. In simulations…
Lubricants can affect quasicrystalline coatings surfaces by modifying commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane,…
Using finite-temperature determinantal quantum Monte Carlo simulations, we examine the thermodynamic properties of the extended Hubbard model on the half-filled square lattice in the Slater regime at intermediate coupling. We consider both…
We have performed multicanonical simulations of hydrophobic-hydrophilic heteropolymers with two simple effective, coarse-grained off-lattice models to study the influence of specific interactions in the models on conformational transitions…
We review recent simulation studies of interfaces between immiscible homopolymer phases. Special emphasis is given to the presentation of efficient simulation techniques and powerful methods of data analysis, such as the analysis of…
The static and dynamic properties of the alkaline-earth atoms in their metastable state are computed in a configuration interaction approach with a semi-empirical model potential for the core. Among the properties determined are the scalar…
We use quantum Monte Carlo simulations to determine the finite temperature phase diagram and to investigate the thermal and quantum melting of stripe phases in a two-dimensional hard-core boson model. At half filling and low temperatures…
Currently two factors hinder the use of collagen as building block of regenerative devices: the potential antigenicity, and limited mechanical strength in aqueous environment. Polymeric collagen is naturally found in the cross-linked state…
High-throughput ab-initio calculations, cluster expansion techniques and thermodynamic modeling have been synergistically combined to characterize the binodal and the spinodal decompositions features in the pseudo-binary lead chalcogenides…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
Monte Carlo simulations have been used to study the phase diagrams for square Ising-lattice gas models with two-body and three-body interactions for values of interaction parameters in a range that has not been previously considered. We…
An inherent difficulty in studying mesoscopic effects in semiconductor--superconductor hybrid structures is the large Schottky barrier which often forms at the interface. A large technological effort has been invested in in improving the…
A brief summary is given of some recent perturbative QCD results on the evaluation of cross sections and on the the structure of final states in processes with incoming hadrons at small $x$. A new Monte Carlo simulation which includes these…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) results for a variety of structural properties of warm dense hydrogen and beryllium. To deal with the fermion sign problem -- an exponential computational bottleneck…
We investigate dynamic properties of inhomogeneous nano-materials, which appear in analytical descriptions typically as series of $\delta$-functions with corresponding Gibbs weights. We focus on observables relevant for transport theories…
A polymer chain tethered to a surface may be compact or extended, adsorbed or desorbed, depending on interactions with the surface and the surrounding solvent. This leads to a rich phase diagram with a variety of transitions. To investigate…
To elucidate the geometric structure of the putative room temperature superconductor, carbonaceous sulfur hydride, at high pressure, we present the results of an extensive computational structure search of bulk C-S-H at 250 gigapascals.…
Using the holographic model for spontaneous symmetry breaking, we study some properties of the dual superfluid such as the thermodynamic exponents, Joule-Thomson coefficient, compressibility etc. Our focus is on how these properties vary…
Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a two-dimensional system of particles with two bonding sites that, by decreasing temperature or increasing density, polymerize…