Predicting new, simple inorganic species by quantum chemical calculations: some successes.

Predicting new, simple inorganic species by quantum chemical calculations: some successes.

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http://www.wikidata.org/entity/Q34158896
On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C20 (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations.The Guinness molecules for the carbohydrate formula.Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?Ab initio study of the organic xenon insertion compound into ethylene and ethane.Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations.The hypothiocyanite radical OSCN and its isomers.Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculations.On the Extreme Oxidation States of Iridium.Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals "alchemical" transformation from a triatomic to a diatomic structure.Doping the cage. Re@Au11Pt and Ta@Au11Hg, as novel 18-ve trimetallic superatoms displaying a doped icosahedral golden cage.The Triply Deprotonated Acetonitrile Anion CCN3- Stabilized in a Solid.D6h -Au42 Isomer: A Golden Aromatic Toroid Involving Superatomic π-Orbitals that Follow the Hückel (4n+2)π rule.
P2860

Predicting new, simple inorganic species by quantum chemical calculations: some successes.

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http://www.wikidata.org/entity/Q34158896
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2012 nî lūn-bûn
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2012 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի փետրվարին հրատարակված գիտական հոդված
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2012年の論文
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2012年論文
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2012年論文
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2012年論文
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2012年論文
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2012年論文
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2012年论文
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name
Predicting new, simple inorgan ...... calculations: some successes.
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Predicting new, simple inorgan ...... calculations: some successes.
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Predicting new, simple inorgan ...... calculations: some successes.
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type
label
Predicting new, simple inorgan ...... calculations: some successes.
@ast
Predicting new, simple inorgan ...... calculations: some successes.
@en
Predicting new, simple inorgan ...... calculations: some successes.
@nl
prefLabel
Predicting new, simple inorgan ...... calculations: some successes.
@ast
Predicting new, simple inorgan ...... calculations: some successes.
@en
Predicting new, simple inorgan ...... calculations: some successes.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
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Predicting new, simple inorgan ...... calculations: some successes.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P5875
P698