Calculations of the impact of friction and wear on energy consumption, economic
expenditure, and CO 2 emissions are presented on a global scale. This impact study covers …

In the following section, we will recapitulate selected experimental milestones through the
eyes of the theoretician, which, in our opinion, significantly advanced the field of covalent …

This book provides a detailed description of the techniques employed in molecular modeling
and computational chemistry. The first part of the book covers the two major methods used to …

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 …

Using an applications perspective Thermodynamic Models for Industrial Applications
provides a unified framework for the development of various thermodynamic models …

Explicit reversible integrators, suitable for use in large-scale computer simulations, are
derived for extended systems generating the canonical and isothermal-isobaric ensembles …

A new group contribution method for the estimation of properties of pure organic compounds
is presented. Estimation is performed at two levels: the basic level uses contributions from …

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 …

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 …

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