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DFT Calculation of NMR CSA Tensors
2004Density Functional Theory (DFT) calculations were used to quantitatively predict the influence of protein secondary structure elements (phi and psi angles) on NMR chemical shielding anisotropy (CSA) tensors as a prerequisite to structural interpretation of experimental CSA values. The Gaussian98 program package was used employing the 6 311G(d, p) basis
Smrečki, Vilko, Mueller, Norbert
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Excitation energy calculations with TD-DFT
2005Der rechnerische Aufwand von quantenmechanischen Berechnungen der Materiestruktur skaliert mit der Potenz der berücksichtigten Teilchen. Die Dichtefunktionaltheorie (DFT) benützt als grundlegende Variable die elektronische Dichte statt der Wellenfunktion, was die Anzahl der Freiheitsgrade auf drei beschränkt.
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DFT CALCULATIONS OF COPPER CLUSTERS
Physics, Chemistry and Application of Nanostructures, 2003V. E. MATULIS, O. A. IVASHKEVICH
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Investigate Oxoazolidine-2,4-Dione Based Eutectic Mixture via DFT Calculations and SAR
Journal of the Indian Chemical Society, 2022Eun Ha Choi, Neha Kaushik
exaly
Can DFT Calculations Provide Useful Information for SERS Applications?
Molecules, 2023Maurizio Muniz-Miranda +2 more
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A picture on DFT calculations for perovskite materials
Proceedings of the International Conference on Hybrid and Organic Photovoltaics, 2022Carlos Echeverría-Arrondo +1 more
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