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DFT
Items for "DFT"
Improved Phase-Difference Method for the Frequency Estimation of Noisy Signals in Short Measurement Time
In this paper the phase-difference method is investigated for the frequency estimation of a noisy signal...
Keywords: DFT, FFT, frequency measurement, leakage effect, phase-difference method
12/2005 | tm – Technisches Messen, Oldenbourg WissenschaftsverlagRational Design of Cation Hosts – Prediction of Cation Selectivity by Quantum Chemical Calculations
Structures of [M ⊂ 2.2.2]n+ obtained with MNDO, AM1, PM3, PM3/SPASS, and PM5, are evaluated against X-ray and DFT (B3LYP/LANL2DZp) geometries...
Keywords: DFT, Semi-Empirical, Sparkle, Host-Guest, Cation Selectivity
04/2006 | Zeitschrift für Physikalische Chemie, Oldenbourg WissenschaftsverlagTheoretical first step towards an understanding of the uranyl ion sorption on the rutile TiO2(110) face: A DFT periodic and cluster study
First results of a periodic and cluster Density Functional Theory (DFT) study of the uranyl ion (UO22+) sorption onto the rutile TiO2(110) face, based on plane wave and localised basis sets, are presented...
Keywords: Sorption, Uranyl, DFT, Rutile(110), Periodic
09/2006 | Radiochimica Acta, Oldenbourg WissenschaftsverlagPd3Fe and Pt Monolayer-Modified Pd3Fe Electrocatalysts for Oxygen Reduction
In a search for electrocatalysts based on other metals with comparable attributes to very scarce and expensive Pt, we studied the kinetics of the oxygen reduction reaction (ORR) on carbon-supported Pd3Fe alloy nanoparticles in HClO4 and NaOH solutions...
Keywords: Palladium Alloy, Platinum Monolayer, Oxygen Reduction Reaction, Electrocatalyst, DFT
09/2007 | Zeitschrift für Physikalische Chemie, Oldenbourg WissenschaftsverlagOn hydrogen bonding in 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS) – variable temperature neutron single crystal and DFT study
Geometry of hydrogen bonds in 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS) was accurately determined by single crystal TOF neutron diffraction at 30 K, 100 K and 170 K...
Keywords: Tris(hydroxymethyl)-aminomethane, Neutron diffraction, DFT, Single crystal structure analysis
10/2007 | Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag