相关论文: Multiscale modeling strategy to solve fullerene fo…
The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD simulations of complex chemistry of thousands of species or…
The evaluation of collective modes is fundamental in the analysis of molecular dynamics simulations. Several methods are available to extract that information, i.e normal mode analysis, principal component and spectral analysis of…
Random sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the density of molecules in a layer rises.…
The fullerene (C60) nanowires, which possess a highly unusual morphology featured by a prism-like central core and three nanobelt-like wings joined along the growth direction to give an overall Y-shaped cross section, have been studied. The…
In this paper I describe the computer simulations that I have performed to critically examine the Lauritzen-Hoffman and the Sadler-Gilmer theories of polymer crystallization. In particular, I have computed the free energy profile for…
Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…
Polymers consisting of more than one type of monomer, known as copolymers, are vital to both living and synthetic systems. Copolymerisation has been studied theoretically in a number of contexts, often by considering a Markov process in…
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training strategies is possible for learned simulations of…
We develop a model to describe the properties of random assemblies of polydisperse hard spheres. We show that the key features to describe the system are (i) the dependence between the free volume of a sphere and the various coordination…
The probability that photoionization of the caged atom in an endohedral system is accompanied by excitation of the fullerene shell is shown to be close to unity in broad intervals of the photoelectron energies. The result is obtained by…
Probing the reaction mechanisms of supramolecular processes in soft- and biological matter, such as protein aggregation, is inherently challenging. These processes emerge from the simultaneous action of multiple molecular mechanisms, each…
The C_{60} molecule exhibits a remarkable stability and inertness that leads to its survival in ancient carbonaceous rocks initially subject to the high temperatures requisite for its formation. Elementary particles having very high…
With the chemical reaction rate database UMIST95 (Millar et al. 1997) we analyze how uncertainties in rate constants of gas-phase chemical reactions influence the modelling of molecular abundances in the interstellar medium. Random…
This is an investigation on the dynamical screening of an atom confined within a fullerene of finite width. The two surfaces of the fullerene lead to the presence of two surface plasmon eigenmodes. It is shown that, in the vicinity of these…
We demonstrate remarkably enhanced yield of C60 fullerenes in an aerosol discharge chamber due to the additional presence of a strong spatial temperature gradient. The role of the temperature gradients in the increased yield of C60 and…
Most of the current understanding of structure-property relations at the molecular and the supramolecular scales can be formulated in terms of the stability of and the interactions between a limited number of recurring structural motifs…
We review some recent coarse-graining and multi-scale methods, but also put forward some new ideas for addressing such issues. We find that, if one is guided by nonequilibrium statistical mechanics and thermodynamics, it is possible to…
We outline inconsistencies in presently used models for high energy nuclear scattering, which make their application quite unreliable. Many "successes" are essentially based on an artificial freedom of parameters, which does not exist when…
An innovative method is proposed to generate configurations of coarse grained models for polymer melts. This method, largely inspired by chemical ``radical polymerization'', is divided in three stages: (i) nucleation of radicals (reacting…