An efficient, monomer-based electronic structure method is introduced for computing noncovalent interactions in molecular and ionic clusters. It builds upon our explicit polarization plus symmetry-adapted perturbation theory approach, XPol+SAPT (XPS), but replaces the problematic and expensive sum-over-states dispersion terms with empirical potentials. This modification reduces the scaling from...

A new database of nucleic acid base trimers has been developed that includes 141 geometries and stabilization energies obtained at the RI-MP2 level of theory with the TZVPP basis set. Compared to previously compiled biologically oriented databases, this new construct includes considerably more complicated structures; the various intermolecular interactions in the trimers are quite heterogeneous...

The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...

The interaction energies of free acetone molecules with surfaces of two different ice polymorphs have been investigated by quantum chemical methods. Special emphasis has been given to sites for adsorption on the (0001) surface of hexagonal ice (I(h)) and the (1[combining macron]01) surface of cubic ice (I(c)), respectively. The structural optimisations made use of conventional electronic struct...

Electronic structure calculations have been performed to investigate the initial steps in the gas-phase decomposition of urea and urea nitrate. The most favorable decomposition pathway for an isolated urea molecule leads to HNCO and NH3. Gaseous urea nitrate formed by the association of urea and HNO3 has two isomeric forms, both of which are acid-base complexes stabilized by the hydrogen-bondin...

The pure elements hydrogen, fluorine and oxygen and the mixtures hydrogen-oxygen and hydrogen-fluorine are used in several industrial applications nowadays. Hydrogen might become a renewable energy carries in fuel cell technologies [122, 16]. Hydrogen is considered a fuel which can replace all the major fuels [46, 95]. Consequently, the estimation of thermodynamic data for the mentioned systems...