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.
Results
Showing 1 to 20 of 21 for “"Structure calculation"”.
-
Computational Modeling of a-SiO₂ Nanoparticles and their Electronic Structure Calculation
… 20 Å, 22 Å, 24 Å and 25 Å are built from the CRN structure. Then, three types of models are constructed. Type I has the surface dangling bonds not pacified. In type II models, the dangling bonds are pacified by hydrogen atoms. In type III models, the dangling bonds are pacified by the OH groups. …
-
Dynafold: A Dynamic Programming Approach to Protein Structure Calculation From Residual Dipolar Couplings
… methods for determining the three dimensional structure of proteins are of tremendous interest to researchers in a variety of fields. Presently, methods of protein structure determination are dominated by X-ray crystallography and nuclear magnetic resonance (NMR) spectroscopy. Most NMR-based …
-
Structure-activity relationship of octreotide analogues labeled with rhenium and technetium-99m
… was determined via three-dimensional molecular structure calculation, using two-dimensional NMR experiments as experimental constraints. From the obtained structures, it was concluded that the metal-cyclized Tyr³-octreotate's receptor binding site configuration was, to some extent, similar to …
-
Structure determination of proteins and protein aggregates by magic-angle spinning solid-state NMR
Solid state NMR (SSNMR) is a structure determination technique uniquely suited to study protein aggregates and fibrils. Unlike solution NMR or X-ray crystallography, SSNMR can obtain atomic resolution structural information on samples of protein fibrils which are insoluble and do not produce X-ray …
-
Advancing the treatment of relativistic theory within the OLCAO package and with application to solar photovoltaic technologies
… layer in solar cells. While its bulk electronic structure is favorable, its long-term stability and interface design remain as primary concerns before it can be used for commercial production. Although experimental methods such as X-ray photoemission spectroscopy can be used to investigate the …
-
Partition density functional theory
… is a method for dividing a molecular electronic structure calculation into fragment calculations. The molecular density and energy corresponding to Kohn Sham density-functional theory (KS-DFT) may be exactly recovered from these fragments. Each fragment acts as an isolated system except for the …
-
Quantum Monte Carlo for accurate energies and materials design
Quantum Monte Carlo (QMC) is an electronic structure calculation method that is capable of calculating incredibly accurate solutions of Schrödinger equation of quantum mechanics for real systems. However, QMC is computationally very expensive compared to density functional theory (DFT) method, such …
-
Methodology and applications of high resolution solid-state NMR to structure determination of proteins
… NMR for assignment and high resolution structure determination of microcrystalline proteins and amyloid fibrils are presented. Magic angle spinning spectroscopy on uniformly and selectively "C and '5N labeled samples is performed at magnetic fields from 11.7 to 21.1 T and spinning …
-
Mass spectrometric characterization of remotely charged amino acids and peptides
… afterglow are used to examine the electronic structure of 3- and 4-pyridinylnitrene-n-oxide radical anions. Reactions with nitric oxide are generally similar to those reported previously for other aromatic nitrene radical anions. In particular, phenoxide formation by nitrogen–oxygen exchange …
-
Modeling of photocurrent spectra induced by nonlinear absorption in high-indium-content iii-nitride disk-in-wire photodiode
Research on semiconductor quantum structures has raised many interesting questions about fundamental physics and potential applications in many fields. By utilizing the physical properties induced by quantum structure in semiconductors, which depend on the dimension of the systems, one can gain …
-
Electronic structure and optical properties of sb-based self-assembled quantum dots for the mid-infrared range
Quantum dots (QDs) are zero-dimensional nanostructures that confined carriers in three dimensions comparable to their de Broglie wavelengths. Therefore, carriers exhibit δ-shaped energy levels and densities of states. Due to their band structure, QD systems show significant advantages as active …
-
Crystal structure, electron density and chemical bonding in inorganic compounds studied by the Electric Field Gradient
… approach are the so-called first-principles calculations, which are based on the concept of density functional theory (DFT). In order to test the reliability of a band structure calculation, its results have to be compared with experiments. Since the electron density, the main constituent of …
-
Advances in ab initio approaches to nuclear structure, reaction and nucleonic dynamics
… basis function method to solve the nuclear structure and scattering problems in a unified manner. We apply this method to a test problem: the Coulomb excitation of a trapped deuteron by an impinging heavy ion. The states of the deuteron system are obtained by the {\it ab initio} nuclear …
-
First principles and machine learning methods in molecules, fluids, and solids
… are the most accurate technique in electronic structure calculation but more resource demanding. We make the atomic relaxation and vibrational frequency calculation possible via the direct approach. The performance has been tested on a diverse set of case studies, with varying symmetries and …
-
Theory of topological insulators and its applications
… insulators (TI). In this work, the electronic structure of TIs would be explained specifically answering the two important questions: 1) What distinguishes a topological insulator from a normal insulator? 2) Why topology is related to the study of insulators? ^ This thesis examines HgTe and …
-
Recycling Preconditioners for Sequences of Linear Systems and Matrix Reordering
… We first present an application for electronic structure calculation. A sequence of slowly changing linear systems is produced in the simulation. The linear systems change by rank-one updates. Properties of the system matrix are analyzed. We use Krylov subspace methods to solve these linear …
-
Photoemission study of some novel materials: rare earth/transition metal interface, Ba06K04BiO3 and AlPdMn
… xBiO[subscript]3 the electronic structures are investigated by angle-resolved photoemission;We have grown thin Ce films epitaxially on W(110) up to multiple layers. In the first monolayer, a continuous [gamma]-[alpha]-like phase transition is observed. The epitaxial orientation is …
-
Understanding electronic and optical properties of PbS QDs for improved photovoltaic performance
… layer thickness optimization, and device structure modification. The core of the work described in this thesis deals with the theoretical understanding and design of PbS QDs with the goal of achieving a deeper and more fundamental understanding of the wide range of material's properties at …
-
miRNAMatcher: High throughput miRNA discovery using regular expressions obtained via a genetic algorithm
… to discover miRNA however both require many calculations to be performed during the identification limiting their use at a genomic level. Machine learning techniques are currently providing the best results by combining a number of calculated and statistically derived features to identify …
-
Estudio de las modificaciones conformacionales y su influencia en la actividad inmunológica de péptidos derivados de las familias de las proteínas spect-1 y -2, siap-1 y -2 de plasmodium falciparum
SPECT-1 y -2 y SIAP-1 y -2 son proteínas pertenecientes al esporozoíto de Plasmodium falciparum causante de la malaria más agresiva en los humanos. Estas proteínas están involucradas en el paso del parásito a través de las células del hospedero humano y en la invasión del hepatocito, haciéndolas …
Page 1 of 2