排序方式: 共有19条查询结果,搜索用时 15 毫秒
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Lambrecht DS Brandhorst K Miller WH McCurdy CW Head-Gordon M 《The journal of physical chemistry. A》2011,115(13):2794-2801
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. 相似文献
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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. 相似文献
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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... 相似文献
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Royer S Sécordel X Brandhorst M Dumeignil F Cristol S Dujardin C Capron M Payen E Dubois JL 《Chemical communications (Cambridge, England)》2008,(7):865-867
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%). 相似文献