Now showing items 1-10 of 81
Classical-trajectory calculations of the electronic stopping cross-section for low-energy H and H+ projectiles by H2-molecules
(Taylor & Francis Ltd, 2013-10)
A model that enables the classical-trajectory simulation of the interaction between an atomic particle and a target containing one or more electrons is devised. It makes use of the so-called Gaussian kernel approximation ...
C - H ⋯ 0 and N - H ⋯ 0 hydrogen bonds in liquid amides investigated by monte carlo simulation
Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N, N-dimethytformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ⋯ O and ...
C-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds in liquid amides investigated by Monte Carlo simulation
Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N,N-dimethylformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ... O and ...
Aging and stationary properties of non-equilibrium symmetrical three-state models
(IOP PUBLISHING LTD, 2011)
We consider a non-equilibrium three-state model whose dynamics is Markovian and displays the same symmetry as the three-state Potts model, i.e. the transition rates are invariant under the cyclic permutation of the states. ...
Quasi-Monte Carlo Algorithm for Pricing Options
(ILADES; Georgetown University; Universidad Alberto Hurtado. Facultad de Economía y Negocios, 2014)
Monte Carlo investigations of intermolecular interactions in water-amide mixtures
(Elsevier B.V., 2006-02-14)
Monte Carlo simulations of water-amides (amide=fonnamide-FOR, methylfonnamide-NMF and dimethylformamide-DMF) solutions have been carried out in the NpT ensemble at 308 K and 1 atm. The structure and excess enthalpy of the ...
Monte Carlo studies of N-methylformamide-dimethyl sulfoxide mixtures
(Elsevier B.V., 2010-07-20)
NMF-DMSO mixtures have been used as a model to study the behavior of the peptide bond in non-aqueous medium. Excess enthalpy and the structure of the NMF-DMSO mixture were investigated in the NpT ensemble at 398 K and 1 ...
Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
(Sociedade Brasileira de Química, 1998-11-01)
Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 ...
Statistical thermodynamics of straight rigid rods with non-additive lateral interactions: Theory and Monte Carlo simulations
(American Physical Society, 2011-12)
The statistical thermodynamics of straight rigid rods of length k (k-mers) with nonadditive lateral interactions was developed on a generalization in the spirit of the lattice-gas model and the classical Bragg-Williams ...
Inverse percolation by removing straight rigid rods from square lattices
(Iop Publishing, 2015-09)
Numerical simulations and finite-size scaling analysis have beencarried out to study the problem of inverse percolation by removing straightrigid rods from square lattices. The process starts with an initial configuration, ...