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- Andrzej Eilmes, Piotr Kubisiak
- Journal of Computational Chemistry
- 2015

Binding energies of ion triplets formed in ionic liquids by Li(+) with two anions have been studied using quantum-chemical calculations with implicit and explicit solvent supplemented by molecular dynamics (MD) simulations. Explicit solvent approach confirms variation of solute-ionic liquid interactions at distances up to 2 nm, resulting from structure of… (More)

We study the influence of many-particle interactions on a metal-insulator transition. We consider the two-interacting-particle problem for onsite interacting particles on a one-dimensional quasiperiodic chain, the so-called Aubry-André model. We show numerically by the decimation method and finite-size scaling that the interaction does not modify the… (More)

We examine the localization properties of the 2D Anderson Hamiltonian with off-diagonal disorder. Investigating the behavior of the participation numbers of eigenstates as well as studying their multifractal properties, we find states in the center of the band which show critical behavior up to the system size N = 200×200 considered. This result is… (More)

- Andrzej Eilmes, Robert W Munn
- The Journal of chemical physics
- 2004

Polarization energies are calculated for a single excess charge on a polyethylene chain in amorphous polyethylene using (i) local segment and nonlocal distributed molecular polarizabilities, (ii) material structures simulated by both general-purpose and specialist Monte Carlo software, and (iii) uniform and Gaussian distributions of charge with different… (More)

- Andrzej Eilmes, Mariusz Sterzel, Tomasz Szepieniec, Joanna Kocot, Klemens Noga, Maciej Golik
- PL-Grid
- 2014

To investigate the influence of electronic interaction on the metal-insulator transition (MIT), we consider the Aubry-André (or Harper) model which describes a quasiperiodic one-dimensional quantum system of non-interacting electrons and exhibits an MIT. For a two-particle system, we study the effect of a Hubbard interaction on the transition by means of… (More)

- Andrzej Eilmes, Piotr Kubisiak
- The journal of physical chemistry. B
- 2013

Quantum-chemical calculations and classical molecular dynamics simulations with the Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA) force field are presented for ionic liquids based on 2,5,8,11-tetraoxatridecan-13-oate anion (TOTO) and alkali cations (Li, Na, K). Complexation energies decrease with increasing cation radius from Li to K.… (More)

- Andrzej Eilmes, Piotr Kubisiak
- The journal of physical chemistry. B
- 2011

Molecular dynamics simulations employing a polarizable force field have been performed for the model poly(ethylene oxide)/LiClO(4) electrolytes with boron or aluminum centers. Influence of Lewis acid centers on radial distribution functions, coordination numbers, percentage of free cations, diffusion coefficients and conductivity has been investigated.… (More)

- Andrzej Eilmes
- The journal of physical chemistry. A
- 2013

A polarizable continnum model study and explicit solvation in water investigated through GPU-accelerated ab initio molecular dynamics followed by quantum-chemical calculations have been applied to the process of spiropyran to merocyanine isomerization of two spiropyran derivatives. It has been found that interaction with only one or two water molecules is… (More)

- Simon Scarle, Monika Sterzel, Andrzej Eilmes, Robert W Munn
- The Journal of chemical physics
- 2005

We present an n-fold way kinetic Monte Carlo simulation of the hopping motion of Li+ ions in polyethylene on a grid of mesh 0.36 A superimposed on the voids of the rigid polymer. The structure of the polymer is derived from a higher-order simulation, and the energy of the ion at each site is derived by the self-consistent polarization field method. The ion… (More)