the use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. the differences in the stacking energies of variousaromatic molecular structures are found significant. it is also very important for identifying the mostfavor...

Molecules containing divalent sulfur can participate in significant noncovalent interactions. Computing accurate noncovalent interaction energies using ab initio quantum chemical methods requires a proper description of electron correlation effects. Coupled-cluster theory with single and double substitutions and perturbative triple substitutions, CCSD(T), using extrapolation to the complete bas...

The contribution of acid–base (AB) (polar) interactions to the total interaction energy between membranes and colloids was investigated. The surface energetics of several membranes and colloids were evaluated using the Lifshitz–van der Waals acid-base approach. This provides the van der Waals (LW) and polar interaction energies between various surfaces from measurements of contact angles of dif...

Theoretical predictions of interaction energies for several membrane–colloid pairs were made using the classical DLVO theory and an extended DLVO (XDLVO) approach. The XDLVO approach accounts for acid-base (polar) interactions that are not considered in the classical DLVO theory. For all membranecolloid pairs studied, DLVO interactions were similar. However, inclusion of acid-base interactions ...

stability of the π-π stacking interactions in the ben||n-substituted-coronene complexes was studied using the computational quantum chemistry methods (where ben is benzene and || denotes π-π stacking interaction, and n-substituted-coronene is coronene molecule which substituted with different number of n atoms). the results reveal simultaneous effects of structure and number of heteroatom on th...

The adsorption of hydrogen sulfide molecule on undoped and N-doped TiO2/Au nanocomposites was investigated by density functional theory (DFT) calculations. The results showed that the adsorption energies of H2S on the nanocomposites follow the order of 2N doped (Ti site)>N-doped (Ti site)>Undoped (Ti site). The structural properties including bond lengths, angles<span id="...

Molecular fractionation with conjugate caps (MFCC) method is introduced for the efficient estimation of quantum mechanical (QM) interaction energies between nanomaterial (carbon nanotube, fullerene, and graphene surface) and ligand (charged and neutral). In the calculations, nanomaterials are partitioned into small fragments and conjugated caps that are properly capped, and the interaction ener...