Much interest has been evinced on the properties of weakly bound van der Waals
complexes of π-systems because of their utility in diverse fields (Figure 1). 1-14 Theoretical …

This review will be concerned primarily with thermal alkali‐metal ion association reactions of
the general type: A++ M+ N⇌(A+ M)++ N. Where A denotes a positively charged alkali metal …

A new implementation of the approximate coupled cluster singles and doubles method CC2
is reported, which is suitable for large scale integral-direct calculations. It employs the …

The evaluation of RI-MP2 first derivatives with respect to nuclear coordinates or with respect
to an external electric field is described. The prefix RI indicates the use of an approximate …

The coordination geometry of divalent calcium ions has been investigated by analyses of the
crystal structures of small molecules containing this cation that are found in the Cambridge …

Thermodynamic measurements of the solvation of salts and electrolytes are relatively
straightforward, but it is not possible to separate total solvation free energies into distinct …

A set of improved parameters for the AMOEBA polarizable atomic multipole water model is
developed. An automated procedure, ForceBalance, is used to adjust model parameters to …

A complete set of Lennard Jones parameters for the halide ions, F-, Cl-, Br-, and I-,
ammonium ion, and the alkali metal ions is reported. The parameters have been optimized …

We have used Almlöf and Häser's Laplace transform idea to eliminate the energy
denominator in second-order perturbation theory (MP2) and obtain an energy expression in …

The absolute hydration free energy of the proton, Δ G hyd298 (H+), is one of the
fundamental quantities for the thermodynamics of aqueous systems. Its exact value remains …