共查询到20条相似文献,搜索用时 15 毫秒
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Dr. Martin Rahm Prof. Dr. Roald Hoffmann Prof. Dr. N. W. Ashcroft 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(41):14625-14632
Atomic and cationic radii have been calculated for the first 96 elements, together with selected anionic radii. The metric adopted is the average distance from the nucleus where the electron density falls to 0.001 electrons per bohr3, following earlier work by Boyd. Our radii are derived using relativistic all‐electron density functional theory calculations, close to the basis set limit. They offer a systematic quantitative measure of the sizes of non‐interacting atoms, commonly invoked in the rationalization of chemical bonding, structure, and different properties. Remarkably, the atomic radii as defined in this way correlate well with van der Waals radii derived from crystal structures. A rationalization for trends and exceptions in those correlations is provided. 相似文献
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Partha P. Bera Kurt W. Sattelmeyer Martin Saunders Henry F. III Schaefer Paul von Rague Schleyer 《ChemInform》2006,37(30):no-no
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF. 相似文献
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Charles W. Bauschlicher Jr. 《ChemInform》2000,31(36):no-no
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option. 相似文献
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Crystal structures based on powder XRD and hydrogenation properties of 24 Pd‐rich intermetallics are presented. 相似文献
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Yan‐Bo Wu Jin‐Liang Jiang Hai‐Gang Lu Zhi‐Xiang Wang Nancy Perez‐Peralta Rafael Islas Maryel Contreras Gabriel Merino Judy I‐Chia Wu Paul von Rague Schleyer 《ChemInform》2011,42(14):no-no
Born‐Oppenheimer molecular dynamics simulations and high‐level quantum chemical computations (B3LYP, MP2, CCSD(T)) reveal the starlike D5h C5Al5‐ global minimum with five planar tetracoordinate carbon atoms to be a promising candidate for detection by photoelectron detachment spectroscopy. 相似文献
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ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option. 相似文献
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ChemInform Abstract: Explaining Stability of Transition Metal Carbides — and Why TcC Does Not Exist.
Qinggao Wang Konstantin E. German Artem R. Oganov Huafeng Dong Oleg D. Feya Ya. V. Zubavichus V. Yu. Murzin 《ChemInform》2016,47(18):no-no
The formation of transition metal (M) carbides MxCy and trends of their stability are systematically investigated using the USPEX code within the DFT. 相似文献
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ChemInform Abstract: Stability of B12(CN)122‐: Implications for Lithium and Magnesium Ion Batteries.
DFT calculations are used to calculate the binding energies of the second electron of the closo‐borane B12H122‐ and B12(CN)122‐. 相似文献
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ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option. 相似文献
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Aristides D. Zdetsis 《ChemInform》2010,41(6):no-no
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option. 相似文献
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Ab initio calculations performed for PN and its 27 isoelectronic analogues indicate that the dication analogues, namely SO2+, NCl2+, PF2+ CAr2+, and SiNe2+ are experimentally observable species. 相似文献
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Magnus Greiwe Maximilian Krause Oliver Osters Alma Dorantes Michele Piana Tom Nilges 《ChemInform》2013,44(48):no-no
Zr2MSb3 (M: Cu, Pd) and Zr3MSb7 (M: Ni, Pd) are prepared by arc melting of the elements followed by annealing at 973 K in evacuated quartz tubes. 相似文献
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Two new compounds, Cu7In2.5Sb0.5 (I) and Cu2In0.75Sb0.25 (II) are prepared from the elements (silica ampules, 1173 K, 3 d, followed by annealing at 573—773 K for 220 d). 相似文献
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Xi Li Aleksey E. Kuznetsov Hai‐Feng Zhang Alexander I. Boldyrev Lai‐Sheng Wang 《ChemInform》2001,32(18):no-no
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option. 相似文献
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BettyCep D. Gailbreath Cynthia Ann Pommerening Steven M. Bachrach Lee S. Sunderlin 《ChemInform》2000,31(23):no-no
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option. 相似文献
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Raphael J. F. Berger 《ChemInform》2009,40(28):no-no
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option. 相似文献
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Ling Guo 《ChemInform》2010,41(26):no-no
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option. 相似文献