Third-order Douglas–Kroll ab initio model potential for actinide elements

Breaking AB stacking order in graphite oxide: ab initio approach.

Different bulk structures of graphite oxide were systematically investigated using density functional theory (DFT). Our model consisted of a hexagonal in-plane structure of graphene with hydroxyl and epoxide groups, and different oxidation levels and water content. The graphitic AB stacking order was stable in anhydrous graphite oxide, independent of oxidation levels. The hydrogen bonding inter...

Ab initio potential energy surface and second virial coefficient for Asp-His-Ser trimer

HF level of ab initio calculations with basis-set 6-31G including full counterpoise correction hasbeen applied to compute the AspHis potential with the Ser and HisSer potential with the Asp inAspHisSer trimer. The potential energy surface has a minimum of -16.765 kcal/mol in R1=1.912nm and R2=2.719 nm. The optimum computed curves for two interactions were fitted withintermolecular pair potentia...

An ab initio Potential Energy Surface for the Ne-CO

An ab initio potential energy surface for Ne–CO

A new ab initio two-dimensional potential energy surface for the Ne–CO interaction is described. The surface was obtained by the supermolecule method at the CCSD~T! level of theory. It is compared with several experimental data sets and with the symmetry-adapted perturbation theory ~SAPT! surface of Moszynski et al. @J. Phys. Chem. A 101, 4690 ~1997!#. The new surface gives modestly better pred...

Contact order and ab initio protein structure prediction.

Although much of the motivation for experimental studies of protein folding is to obtain insights for improving protein structure prediction, there has been relatively little connection between experimental protein folding studies and computational structural prediction work in recent years. In the present study, we show that the relationship between protein folding rates and the contact order ...