In: Monatshefte für Chemie - Chemical Monthly : an International Journal of Chemistry, 2011, vol. 142, no. 6, p. 593-597
The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the ⁵⁹Co nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (λλλ, λλδ, λδδ, and δδδ) of tris(1,2-ethanediamine) cobalt(III) complex ion, [Co(en)₃]³⁺. The obtained values split into two groups according to the point group of the diastereoisomers. The...
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In: Monatshefte für Chemie - Chemical Monthly, 2011, vol. 142, no. 6, p. 593-597
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In: Journal of Molecular Structure: THEOCHEM, 2009, vol. 911, no. 1-3, p. 65-69
The geometries, electronic, and magnetic properties of the Au₇Hn (n = 1–10) clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that the Au₇ on the whole retains its triangle structure after hydrogen atoms adsorption and adsorbing hydrogen atoms can...
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In: Theoretical Chemistry Accounts, 2013, vol. 132, no. 4, p. 1-17
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In: Physical Review Materials, 2021, vol. 5, no. 7, p. 074002
We present a combined angle-resolved photoemission spectroscopy and low-energy electron diffraction (LEED) study of the prominent transition metal dichalcogenide IrTe2 upon potassium (K) deposition on its surface. Pristine IrTe2 undergoes a series of charge-ordered phase transitions below room temperature that are characterized by the formation of stripes of Ir dimers of different...
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In: Journal of Molecular Modeling, 2007, vol. 13, no. 6-7, p. 631-642
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In: Monatshefte für Chemie - Chemical Monthly An International Journal of Chemistry, 2012, p. -
A Zn(II) complex with N-benzyloxycarbonylglycinato ligands was studied by non-isothermal methods, in particular Kissinger–Akahira–Sunose’s method, and further analysis of these results was performed by Vyazovkin’s algorithm and an artificial compensation effect. Density functional theory calculations of thermodynamic quantities were performed, and results obtained by both methods...
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In: Theoretical Chemistry Accounts, 2010, vol. 127, no. 5-6, p. 429-442
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In: Theoretical Chemistry Accounts, 2008, vol. 120, no. 1-3, p. 95-106
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In: Monatshefte für Chemie - Chemical Monthly, 2013, vol. 144, no. 6, p. 817–823
Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C₆₀), the fullerene ion C₆₀ ¹⁰⁺, and the Jahn–Teller active fullerene anion C₆₀ ⁻ and cation C₆₀ ⁺. Positioning a ³He nucleus inside the cage of each of these fullerene species facilitates investigations of the substantial differences among them, ³He NMR chemical...
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