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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 20 of 705 for “"electronic structure"”.
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Machine learning for electronic structure
… quantum chemistry as a means to bypass expensive electronic structure calculations, which are used to calculate quantum mechanical properties for systems of atoms. This has led to advances in a broad range of applications, largely due to the fact that ML approximations have a much lower …
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The electronic structure of complex solids
Contains fulltext : mmubn000001_111553202.pdf (Publisher’s version ) (Open Access)
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Electronic structure of warm dense matter
The electronic structure of warm dense matter has been investigated using absorption spectroscopy by looking at shifts in the K-edge position of shocked compressed parylene-C and potassium chloride. The Vulcan laser facility was used to drive double sided shocks into the embedded chlorine samples …
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Molecular Electronic Structure via Photoelectron Imaging Spectroscopy
… imaging spectrometry to probe the molecular electronic structure of various chemical systems, with an emphasis on photoelectron angular distributions. Experimental ion generation, mass selection, laser photodetachment, and photoelectron ion imaging were all done in a photoelectron imaging …
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Electronic Structure of Tetragonal Nickel(ii) Complexes
Made available in DSpace on 2014-12-09T17:36:16Z (GMT). No. of bitstreams: 1 6910835.pdf: 3498301 bytes, checksum: 585e647b543b8823bd994c04dfdccef8 (MD5) Previous issue date: 1968
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Studies in the electronic structure of matter
Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Minhao Jiang (mjiang14@illinois.edu) on 2013-12-19T22:35:31Z Item is restricted indefinitely.
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Studies in the electronic structure of matter
… trap in GaAs and GaP. Perfect crystal band structures are computed and are shown to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are computed using an extended Huckel cluster model. In each case the model pre-diets …
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Electronic structure and quantum conductance of nanostructures
… first-principles approach to study the electronic structure and quantum conductance of realistic nanoscale materials. Electron transport at the nanometer scale involves phenomena which are beyond the realm of classical transport theory: the wave character of the electrons becomes …
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Automated Implementation of Advanced Electronic Structure Methods
… the development of advanced many-body electronic structure methods. However, the derivation and efficient implementation of these theories constitute a significant bottleneck. As the rank of the associated tensors increases, the governing equations explode in complexity, rendering …
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Advanced electronic structure theory: from molecules to crystals
In dieser Dissertation werden ab initio Theorien zur Beschreibung der Zustände von perfekten halbleitenden und nichtleitenden Kristallen, unter Berücksichtigung elektronischer Korrelationen, abgeleitet und angewandt. Als Ausgangsbasis dient hierzu die Hartree-Fock Approximation in Verbindung mit …
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Electronic structure and transport in low dimensional systems
The work discusses the development of molecular electronics based on the possibility of the usage of anorganic quantum dots and organic molecules as basis material. Of special interest are the properties of semiconductor quantum dots and their modification due to the coupling of quantum dots from …
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Computational studies of electronic structure of doped graphene
… studies have been performed to study the electronic properties of doped graphene. This is due to the potentially large number of applications of graphene in p-n junctions, transistors, photodiodes and lasers. By utilizing single heteroatom chemical doping method or electric field-induced …
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Electronic structure of transition metal ions and clusters
… density functional theory (DFT) to explore the electronic structure and reaction mechanisms of open-shell transition metal ions and clusters. The early part of the thesis (Chapters 2 and 3) is devoted to high-valent metal-oxo species, both mono- and bimetallic, while Chapter 4 describes some …
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Geometric and electronic structure of reconstructed semiconductor surfaces
… used to examine the atomic-scale geometric and electronic properties of clean and adsorbate-covered semiconductor surfaces. The surfaces studied have been probed via core-level, valence band, and angle-resolved photoemission spectroscopy, and with the extended photoemission fine structure …
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Advancing many-body methods for electronic structure calculations
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2025-02-04 without embargo terms
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Electronic Structure and Emergent Orders in Correlated Nickelates
… work presents a study of the ground state electronic and magnetic structures of nickelate compounds using a combination of soft X-ray techniques based on scattering, spectroscopy and imaging. The research efforts in this thesis unravel the physical properties of nickelates from three …
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Electronic structure and synaptic integration in corical neurons
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Brain and Cognitive Sciences, 1995.
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Modern Electronic Structure Theory using Tensor Product States
… product states which exploits local molecular structure to significantly reduce the number of SCI variables. We demonstrate the potential of this method, called tensor product selected configuration interaction (TPSCI), using a few model Hamiltonians and molecular examples. These numerical …
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