A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theory

A kinetic-energy-based fitting metric for application in the context of resolution of the identity second-order M?ller-Plesset perturbation theory is presented, which is derived from the Poisson equation. Preliminary tests of the applicability include the evaluation of the error in the correlation energy, compared to standard M?ller-Plesset perturbation theory, with respect to the auxiliary basis set employed. We comment on the potential merits of this fitting metric, compared to standard resolution of the identity second-order M?ller-Plesset perturbation theory, and discuss its scaling behavior in the limit of large molecules.     

Preparation of cyclophanes by room-temperature ring-closing alkyne metathesis with imidazolin-2-iminato tungsten alkylidyne complexes

Room-temperature ring-closing alkyne metathesis of 1,2-, 1,3-, and 1,4-bis(3-pentynyloxymethyl)benzenes has been investigated in the presence of catalytic amounts of an imidazolin-2-iminato tungsten alkylidyne complex. The m- and p-diynes selectively form the respective [10]metacyclophane or [10.10]paracyclophane, respectively, whereas a mixture of monomeric and dimeric cycloalkynes is obtained in the case of the o-diyne. DFT calculations reveal that the different selectivities can be attributed to the relative thermodynamic stability of the emerging cyclophanes.     

Automorphism Groups of Certain Enriques Surfaces

Foundations of Computational Mathematics - We calculate the automorphism group of certain Enriques surfaces. The Enriques surfaces that we investigate include very general n-nodal Enriques surfaces...     

Amorphous oxide as a novel efficient catalyst for direct selective oxidation of methanol to dimethoxymethane

We report for the first time the use of an amorphous oxide catalyst for the selective oxidation of methanol in the gas phase, leading at 553 K to the production of dimethoxymethane with a selectivity as high as 90% at high methanol conversion (68%).