The performance of 44 density functionals used in conjunction with the correlation consistent basis sets (cc-pVnZ where n = T and Q) has been assessed for the gas-phase enthalpies of formation at 298.15 K of 3d transition metal (TM) containing systems. Nineteen molecules were examined: ScS, VO, VO(2), Cr(CO)(6), MnS, MnCl(2), Mn(CO)(5)Cl, FeCl(3), Fe(CO)(5), CoH(CO)(4), NiCl(2), Ni(CO)(4), CuH,...

The specific reaction parameter (SRP) approach to density functional theory (DFT) has enabled a chemically accurate description of reactive scattering experiments for activated H2-metal systems (H2 + Cu(111) and Cu(100)), but its application has not yet resulted in a similarly accurate description of non-activated or weakly activated H2-metal systems. In this study, the effect of the choice of ...

* Correspondence: [email protected] Abdus Salam School of Mathematical Sciences, GC University, Lahore, Pakistan Full list of author information is available at the end of the article Abstract We consider functionals due to the difference in Petrović and related inequalities and prove the log-convexity and exponential convexity of these functionals by using different families of functions...

In this paper we study the asymptotic behaviour via Γ-convergence of some integral functionals Fε which model some multi-dimensional structures and depend explicitly on the linearized strain tensor. The functionals Fε are defined in particular classes of functions with bounded deformation while the limit problem is set in the usual framework of Sobolev spaces or BD(Ω). We also construct an exam...

Concentration inequalities are obtained on Poisson space, for random functionals with finite or infinite variance. In particular, dimension free tail estimates and exponential integrability results are given for the Euclidean norm of vectors of independent functionals. In the finite variance case these results are applied to infinitely divisible random variables such as quadratic Wiener functio...

We have examined the predictions of many of the generalised gradient approximation, and hybrid functionals, which are presently in the literature. Specifically we have looked at energetics and structures for two molecular sets, one with 93 systems and one with 147 systems. We find that recently developed functionals with more adjustable parameters give improved predictions when compared with le...

The paper focuses on multi-period aspects of risk functionals. It discusses properties, provides dual representations and offers methods for constructing multiperiod risk functionals. On the way, existence results and representations for conditional risk mappings are derived. In particular, conditional, multi-period and nested versions of the average value-at-risk are given. Finally, the import...

In this paper, we study partial identi cation and inference for a general class of functionals of the joint distribution of potential outcomes of a binary treatment under the strong ignorability assumption or the selection on observables assumption commonly used in evaluating average treatment e ects. Members of this class of functionals include the correlation coe cient between the potential o...