DFT calculations on the electronic structure of CuTe2 and Cu7Te4 [PDF]
, 2003 Samir F. Matar +3 more
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Structure and DFT Calculation of fac-Tris(3-methyl-2-phenylpyridine)Ir(III) Complex [PDF]
, 2003 Sung Ouk Jung +5 more
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Intramolecular H···H Interactions for the Crystal Structures of [4-((E)-But-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate and [4-((E)-Pent-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate; DFT Calculations on Modeled Styrene Derivatives [PDF]
, 2004 Sławomir J. Grabowski +4 more
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Alkyl–η2-alkene niobocene and tantalocene complexes with the allyldimethylsilyl–η5-cyclopentadienyl ligand: synthesis, NMR studies and DFT calculations [PDF]
, 2004 Pilar Nicolás +5 more
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Restricted rotation/tautomeric equilibrium and determination of the site and extent of protonation in bi‐imidazole nucleosides by multinuclear NMR and GIAO‐DFT calculations [PDF]
, 2004 Jukka Mäki +3 more
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NO and NO2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations [PDF]
, 2004 María M. Branda +2 more
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DFT Calculations on Retro-Ene Reactions Part I: Allyl n-Butyl Sulfide Pyrolysis in the Gas Phase [PDF]
, 2004 Mohammad Izadyar +2 more
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DFT calculations as a tool to analyse quadrupole splittings of spin crossover Fe(II) complexes [PDF]
, 2006 Juliusz A. Wolny +4 more
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SuperBand: an Electronic-band and Fermi surface structure database of superconductors
Scientific DataIn comparison to simpler data such as chemical formulas and lattice structures, electronic band structure data provide a more fundamental and intuitive insight into superconducting phenomena.
Tengdong Zhang +6 more
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Conformational Study of Monomeric 2,3-Butanediols by Matrix-Isolation Infrared Spectroscopy and DFT Calculations [PDF]
, 2006 A. J. Lopes Jesus +5 more
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