Identifying receptor-ligand interactions through an ab initio approach.

We have demonstrated a qualitative relation between the electric characteristics and binding affinity of a complex receptor-ligand; a large binding affinity correlates with a large charge transfer. This allows us to analyze binding interactions of any complex using small computational resources with acceptable reliability of the results.

Simple energy corrections for precise atomization energies of CHON molecules.

We test a few ways to improve atomization energies of CHON molecules and found that the best way to do it is simply by correcting the atom energies of the participating atoms. Extraordinary improvement on the average errors is obtained. For the HF/6-31G** level of theory an average error of 271.

Adsorption and dissociation of H2O2 on Pt and Pt-alloy clusters and surfaces.

The adsorption of H(2)O(2) on Pt and Pt-M alloys, where M is Cr, Co, or Ni, is investigated using density functional theory. Binding energies calculated with a hybrid DFT functional (B3PW91) are in the range of -0.71 to -0.

Performance of multiplicity-based energy correctors for molecules containing second-row elements.

We introduce a posteriori multiplicity-based corrections to ab initio energies in order to reproduce experimental atomization energies. This simple approach, as compared to the alternative ones to improve density functionals and standard correlated methods, requires less computational resources than higher levels of theory. We extend our approach to include molecules containing second-row elements.

Energy correctors for accurate prediction of molecular energies.

Energy correctors are introduced for the calculation of molecular energies of compounds containing first row atoms (Li-F) to modify ab initio molecular orbital calculations of energies to better reproduce experimental results. Four additive correctors are introduced to compensate for the differences in the treatment of molecules with different spin multiplicities and multiplicative correctors are also calculated for the electronic and zero-point vibrational energies. These correctors, individually and collectively yield striking improvements in the atomization energies for several ab initio methods.