Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 4 of 4 for “"Plane-Wave DFT"”.
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Accounting for Strong Electronic Correlation in Metalloproteins
… of where semi-local density functional theory (DFT) --- a go-to method for computational physicists --- fails. The second challenge is that of size: as this thesis will demonstrate, we must consider large cluster models that are thousands of atoms in size, which takes us beyond the reach of both …
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Experimental spectroscopic and theoretical studies of organic compounds and polymeric structures
… and their deuterated derivatives. DFT calculations, at the B3-LYP/cc-pVDZ level, established that the structures and vibrational spectra of the molecules can be interpreted using a model with hydrogen-bonded water molecules, in conjunction with the conductor-like polarizable …
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Predicting Transitions in Fischer-Tropsch Reactors
… gas-phase transport of highly dispersed cobalt. Plane-wave DFT suffers from unfavourable cubic scaling and its extended basis makes vacuum space costly, limiting its applicability to large clusters and surface structures. The linear-scaling DFT code ONETEP is a good candidate for investigating …
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A multiscale study of atomic interactions in the electrochemical double layer applied to electrocatalysis
… the double layer, a correction code applied to plane-wave DFT techniques is used to realistically simulate an electrochemical setup under potential control as an electrode with variable explicit charge screened by ions in solution. The scheme is first used to shed light on the nature of the …