Related papers: Interactions between the Molecules of Different Fu…
The detection of fullerene molecules in a variety of astrophysical environments suggests that smaller dehydrogenated carbon molecules may also be present in these sources. One of these is planar C24 which has been shown to be more stable…
We study the thermodynamic properties of the high-temperature modification of fullerites on the basis of the Girifalco intermolecular potential. In the present work, using Lindemann's melting criterion, we estimate a possible melting curve…
A broad variety of liquids conform to density scaling: relaxation times expressed as a function of the ratio of temperature to density, the latter raised to a material constant {\gamma}. For atomic liquids interacting only through simple…
State-of-the-art ab initio techniques have been applied to compute the potential energy surface for the lithium atom interacting with the lithium hydride molecule in the Born-Oppenheimer approximation. The interaction potential was obtained…
Progress in ultracold experiments with polar molecules requires a clear understanding of their interactions and reactivity at ultra-low collisional energies. Two important theoretical steps in this process are the characterization of…
Since fullerene formation occurs under conditions where direct observation of atomic-scale reactions is not possible, modeling is the only way to reveal atomistic mechanisms which can lead to selection of abundant fullerene isomers (like…
Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
The reactions of carbon atoms with dihydrogen have been investigated in liquid helium droplets at $T$ = 0.37 K. A calorimetric technique was applied to monitor the energy released in the reaction. The barrierless reaction between a single…
The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…
We analyze van der Waals interactions between two rigid polymers with sequence-specific, anisotropic polarizabilities along the polymer backbones, so that the dipole moments fluctuate parallel to the polymer backbones. Assuming that each…
Accurate interaction potentials between microscopic components such as colloidal particles or cells are crucial to understanding a range of processes, including colloidal crystallization, bacterial colony formation, and cancer metastasis.…
We have studied the potential barriers for the penetration of atomic beryllium or boron inside the C60 fullerene by performing ab initio density functional theory (DFT) calculations with three variants for the exchange and correlation:…
Surface adsorption of C$_{60}$ affects its chemical and electronic properties. Numerous studies have reported observation of bright and dark fullerenes on metal surfaces that suggest extensive surface reconstruction, however, the…
We locate putative global minima for (C_60)_N clusters modelled by the potential of Pacheco and Prates-Ramalho up to N=105. These minima are based on icosahedral packing up to N=15, but above this size the lowest-energy structures are…
Collisions between cold polar molecules represent a fascinating research frontier, but have proven hard to probe experimentally. We report measurements of inelastic cross sections for collisions between NO and ND 3 molecules at energies…
The Casimir-Polder and van der Waals interactions between an atom and a flat cavity wall are investigated under the influence of real conditions including the dynamic polarizability of the atom, actual conductivity of the wall material and…
We suggest an explanation of the recently observed discrepancy between the experimental and theoretical results on ionization of atoms, encapsulated into the fullerenes by photons with the energies of about 80-190eV. On the ground of…
Several nitrogen-bearing molecules, such as methyl cyanide (or acetonitrile, CH$_3$CN) and methyl isocyanide (CH$_3$NC) of interest here, have been observed in various astrophysical environments. The accurate modeling of their abundance…
In this work the systems composed of particles interacting with hard potential are investigated. These systems feature certain modifications to the crystal structure - selected particles are replaced with ones that differ slightly in their…
A simple model for the angular dependent interaction between C_60 molecules on the face-centered cubic lattice is proposed. The bifurcations of the solutions of the nonlinear integral equations for orientational distribution functions in…