1.1. Background and History Commensurate adsorption is an interesting and important
phenomenon occurring during adsorption processes, where the molecular size and shape …

Zeolites are intriguing materials. The basic building blocks are corner sharing TO4 units,
where the T-atoms usually refer to Si, Al, or in some cases also P. These tetrahedrals can …

A new set of united-atom Lennard-Jones interaction parameters for n-alkanes is proposed
from fitting to critical temperatures and saturated liquid densities. Configurational-bias Monte …

We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …

We have developed a method to study transition pathways for rare events in complex
systems. The method can be used to determine rate constants for transitions between stable …

The transferable potentials for phase equilibria-united atom (TraPPE-UA) force field for
hydrocarbons is extended to primary, secondary, and tertiary alcohols by introducing the …

A new generalization of the configurational-bias Monte Carlo method is presented which
avoids the problems inherent in a Boltzmann rejection scheme for sequentially generating …

The Transferable Potentials for Phase Equilibria-United Atom (TraPPE-UA) force field for
hydrocarbons is extended to alkenes and alkylbenzenes by introducing the following …

Shape selectivity is a simple concept: the transformation of reactants into products depends
on how the processed molecules fit the active site of the catalyst. Nature makes abundant …

In this chapter we present the foundations and methodology of transition path sampling
comprehensively, including details important for its implementation. We first discuss the …