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 408 for “"density functional theory(dft)"”.
-
An Investigation into the Use of Density Functional Theory (DFT) Calculations for Predicting Vibrational Transitions for Perfluroinated Sulfonic Acid (PFSA) Ionomer Membranes
… for Aquivion, 3M PFSA, and Nafion using density functional theory (DFT) with the bulk being performed using the same functional and basis set combination, B3LPY/6-31+G*. For all three ionomers, the predicted vibrational transitions were affected by changes in both the conformer and …
-
Methods for Accurately Modeling Complex Materials
… with real world interest: screened hybrid density functional theory (DFT) used for accurate treatment of band gaps in semiconductors, spin density functional theory with the inclusion of spin-orbit interaction to model nanomagnetic systems, and novel empirical potentials that reproduce …
-
Olefin oligomerization reactions theoretical studies using cyclometallated palladium(II) catalysts and experimental studies on platinum(II) analogues
… complexes were studied theoretically. Density functional theory (DFT) calculations are reported on the interaction of various MAO models with the methylated pre-catalyst. The neutral MAO dissociation process is shown to remain the major interaction that takes place in the Pd/MAO …
-
Characterizing water-metal interfaces and machine learning potential energy surfaces
… fundamentals of ab initio electronic structure theory and density functional theory (DFT). We also discuss statistics related to computing thermodynamic averages of molecular dynamics (MD). We then use this theory to analyze and compare the structural, dynamical, and electronic properties of …
-
Density Functional Theory: Development and Applications
We describe the utility of Density Functional Theory (DFT) to explain phenomena of practical interest in Part I and embark upon further development of this powerful method in Part II. Specifically, we show that DFT can be used to predict enantioselectivities and regioselectivities (Chapters 3 and …
-
Theory of electron transport through single molecules
… The theoretical tools employed are firstly, density functional theory (DFT). Chapter 2 presents an introduction to the theoretical concept of DFT and in this work the implemented version used, namely the SIESTA code. The second tool is the quantum transport code GOLLUM. To introduce this …
-
Thermodynamic properties of intermetallics
… Fe2Al5, Fe5Al8, Al3FeSi2 have been studied using density functional theory (DFT). The theoretical methods allow for parameter-free predictions without any experimental input of thermodynamical data like specific heat or phase stabilities. Such information is of great interest to thermodynamical …
-
DFT Studies of the Organocatalytic Aldol Reaction and a Frustrated Lewis Pair
The computational study, and in particular the density functional theory (DFT) study of the organocatalytic α-chlorination-aldol reaction and the chiral backbone Frustrated Lewis Pair (FLP) system served as a valuable tool for experimental purposes. This thesis describes methods to consider …
-
Charge transport, configuration interaction and Rydberg states under density functional theory
Density functional theory (DFT) is a computationally efficient formalism for studying electronic structure and dynamics. In this work, we develop DFT-based excited-state methods to study electron transport, Rydberg excited states and to characterize diabatic electronic configurations and couplings. …
-
Accelerated atomistic prediction of structure, dynamics and material properties in molten salts
… compositional and thermodynamic changes occur. Density functional theory (DFT) and ab initio molecular dynamics (AIMD) were used for property, structure and chemistry predictions for a variety of salts including LiF, KF, NaF, BeF2, LiCl, KCl, NaCl, prototypical Flibe (66.6%LiF-33.3%BeF2), and …
-
Exploring the Mechanistic Landscape of Nitric Oxide Oxidation and Ammonia Selective Catalytic Reduction of Nitric Oxide on Cu-Zeolites via Kinetic and Spectroscopic Characterization
… (XAS) spectroscopies, kinetic measurements and density functional theory (DFT) calculations forms the basis for this dissertation.
-
Multiscale modeling of two-dimensional materials : structures, properties, and designs
… (TMDs) such as MoS₂, WS₂, MoSe₂, and WSe₂ from density functional theory (DFT) by focusing on their nonlinearity and failure strains. The structures, crack-tip behaviors, and fracture patterns from the models are directly compared with atomic level in-situ TEM images.
-
Rational design of hybrid organic solar cells
… solar cell materials. Utilizing first principles Density Functional Theory (DFT), we show that layered inorganic phosphates and tradition organic dyes can be combined to form a new class of bulk heterojunction photovoltaic with high electron and hole mobilities with low exciton recombination, …
-
A COMPUTATIONAL STUDY OF BONDING INTERACTIONS AND SURFACE CHEMISTRY ON METAL SUBSTRATES
… surface chemistry is crucial. In this thesis, Density Functional Theory (DFT) calculations are used to help scientists investigate and explore the underlying principles and driving forces of bonding interactions and chemical reactions on metal surfaces. The thesis begins by discussing the …
-
Design, Synthesis, And Luminescence Properties Of Bridged Dimetallic Lanthanide Coordination Compounds
… Solution-phase luminescence measurements and density functional theory (DFT)-optimized structures indicated that all complexes were nearly isostructural and contained a dimetallic lanthanide core bridged by three oxygen atoms that are covalently bound to the ligand backbone. The homodimetallic …
-
Oligosaccharide Analysis via Anion Attachment Using Negative Mode Electrospray (ES) and Matrix Assisted Laser Desorption/Ionization (MALDI) Mass Spectrometry
… anomeric configurations of disaccharides. Density functional theory (DFT) was employed to evaluate the optimized structures of chloride adducts of disaccharides. The formation and decomposition of chloride adducts with oligosaccharides of different acidities were investigated in MALDI mass …
-
Insight into the structure and reactivity at solid-liquid interfaces
… using Molecular Dynamics (MD) coupled with Density Functional Theory (DFT), to calculate the dynamics and energetics of the reacting systems. Whereas the last chapter deals with using high dimensional neural network (HDNN) potentials to describe the structure and reaction energetics at the …
Page 1 of 21