Liquids exist in a relatively small part of the enormous range of temperatures and pressures
existing in the universe. Nevertheless, they are of vital importance for physics and chemistry …

The free energy difference between a model system and some reference system can easily
be written as an ensemble average, but the conventional Monte Carlo methods of obtaining …

Near-optimal strategies are developed for estimating the free energy difference between two
canonical ensembles, given a Metropolis-type Monte Carlo program for sampling each one …

The paper reports a Monte Carlo technique for estimation of the free energies of fluids by
sampling on distributions designed for this purpose, rather than on the usual Boltzmann …

Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …

Monte Carlo techniques are methods of estimating the values of many-dimensional integrals
by sampling with the help of random numbers.(1, 2) It is obvious that this makes them …

Before the advent of the high speed digital computer, the theoretical treatment of atomic
motion was limited to systems whose dynamics admitted an approximate separation of the …

A face-centered cubic Ising model with nearest neighbor antiferromagnetic exchange J nn in
the presence of a magnetic field H is investigated by Monte Carlo methods. Free energy and …

Theoretical studies of ionic distributions in aqueous solutions have been carried out. The
spatial pairdistribution in ions in solution and the distribution of water near pairs of ions have …

Some discussions on the problems and the criticisms in the experimental analysis of the
melting entropy as the sum of two or three independent contributions are given by …