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Aromaticity of metallabenzenes and related compounds.
The concept of aromaticity was initially introduced in chemistry to account for the stability, reactivity, molecular structures, and other properties of many unsaturated organic compounds. DespiteExpand
Comparative Study on the Noble-Gas Binding Ability of BeX Clusters (X = SO4, CO3, O).
Ab initio computations are carried out to assess the noble gas (Ng) binding capability of BeSO4 cluster. We have further compared the stability of NgBeSO4 with that of the recently detected NgBeCO3Expand
The induced magnetic field.
Aromaticity is indispensable for explaining a variety of chemical behaviors, including reactivity, structural features, relative energetic stabilities, and spectroscopic properties. When interpretedExpand
B19-: an aromatic Wankel motor.
Recently, Huang et al. found that the lowest energy form of B19 (1) is a beautiful ring structure with two planar paromatic systems nested inside one another. The inner fragment (ring A) is aExpand
Borazine: to be or not to be aromatic
Aromaticity of borazine, which has been subject of controversial discussions, is addressed. Beside a short review on aromaticity of borazine we report a detailed analysis of two molecular fields, theExpand
Dynamical behavior of Borospherene: A Nanobubble
The global minimum structure of borospherene (B40) is a cage, comprising two hexagonal and four heptagonal rings. Expand
Bonding of xenon hydrides.
We have computed the structure and stability of the xenon hydrides HXeY (with Y = F, Cl, Br, I, CCH, CN, NC) using relativistic density functional theory (DFT) at ZORA-BP86/TZ2P level. All modelExpand
The strongest CO binding and the highest C-O stretching frequency.
A coupled-cluster study is performed on CO bound BeY complexes (Y = O, CO3, SO4, NH, NCN, and NBO) to understand the effect of attached ligands (Y) on the CO binding ability and C-O stretchingExpand