Water at low temperatures (T< 300 K) reveals a multitude of unusual physico‐chemical
properties, which originate from the strong directivity of the hydrogen bonds. This directivity …

Closed formulae for both real and reciprocal space parts of cutoff errors in the Ewald
summation method in cubic periodic boundary conditions are derived. Such estimates are …

Physical Chemistry of the Academy of Sciences of the GDR where he established theoretical
research on intermolecular interactions in adsorption and catalytic processes. His favorite …

An intermolecular potential function for the water dimer (TIPS2) has been developed and
used in Monte Carlo simulations of liquid water in the NPT ensemble at 1 atm and− 30, 25 …

In principle from the potential energy as a function of nuclear positions one can compute
from statistical mechanics the values of the thermodynamic variables. In practice this has …

Vibrational photochemistry ofpure liquid water to produce H+ and OH" ions has been
initiated by pulsed, single-photon excitation of overtone and combination transitions. The …

Convergence problems encountered in the computer simulations of aqueous solutions are
discussed. Solute–solvent radial distribution functions are shown to converge very poorly …

A number of empirical potentials have been used to establish stable gas-phase
configurations of the hydrogen-bonded octamers of water following Stillinger and David …

A method is presented that allows the separate calculation of intermolecular harmonic
vibrational frequencies of molecular clusters on the basis of either ab initio calculations or …

Adsorption of water on silica is an extensively studied case of interaction of molecules with
nonmetallic surfaces. 2 Aiming at the development of a joint quantum chemical and …