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 20 of 42 for “"open-shell"”.
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Dynamics of open-shell van der Waals complexes
… fulltext : 60679.pdf (Publisher’s version ) (Open Access)
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QUANTUM OBSERVABLES OF OPEN-SHELL SYSTEMS. A THEORETICAL STUDY
… two of the most important quantum observables of open-shell systems: the electron spin density and the phosphorescence energy gap. In the first part, a comprehensive theory of the electron spin density topology is proposed for the first time [1]. Several new notions (spin density critical points, …
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Spectroscopic investigations into small astrochemically relevant open-shell cations
… fulltext : 319694.pdf (Publisher’s version ) (Open Access)
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Interplay of Spin and Photophysics in Luminescent Open-Shell Molecular Semiconductors
… radicals and triplet (*S*=1) states on closed-shell materials, and show their management can lead to improvements in Organic Light Emitting Diode (OLED) performance. For the first time we observe cycling between the triplet and doublet manifolds, and direct energy transfer on sub-nanosecond …
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Coupled-cluster methods for open-shell molecular and other many-fermion systems
Thesis (Ph. D.)--Michigan State University. Dept. of Chemistry, 2010
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Synthesis and Characterisation of Singlet Fission and Open-Shell Materials for Optoelectronic Application
… mobility. Interestingly, the polymer also showed open-shell character.
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Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies
… and their lack of applicability to open-shell structures. Recently, Machine Learning Interatomic Potentials (MLIPs) have emerged as versatile surrogate models capable of accurately reproducing ab initio potential energy surfaces. However, most of their applications have been targeted …
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A two-dimensional fluid-structure coupling algorithm for the interaction of high-speed flows with open shells
… solid-fluid interactions of a highly-deformable open shell structure and a compressible fluid flow is presented. The main objective is to extend the algorithm previously presented by the authors to the case of open shell structures immersed in a fluid. For simplicity, we restrict our attention to …
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ZETHRENE AND EXTENDED ZETHRENE BASED DIRADICALOIDS AND TETRARADICALOIDS
Open-shell polycyclic aromatic hydrocarbons (PAHs) have recently attracted increasing interest due to their unique optical, electronic and magnetic properties and potential applications in organic electronics, nonlinear optics, spintronics, and energy storage devices. This thesis describes the …
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Charge Transport in Field-Effect and Ion-Gel Gated Conjugated Polymers
… Last but not least, we studied five low band-gap open-shell co-polymers. This project is evident that high temperature annealing has an impact on both mobility and microstructure, proving that interchain ordering is crucial for charge transport in open-shell polymers. Therefore, it can be assumed …
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Harnessing Aluminum Radicals via Heterobimetallic Complexes for Small-molecule Activation
… dialuminum complexes with tunable open-shell character and Al/Cr heterobimetallic systems that display cyclopentadienyl ligand non-innocent reactivity. Collectively, these studies establish aluminum as a viable component in open-shell architectures and molecular magnetic materials, …
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Measurement and kinetic analysis of complex ion-molecule reactions influenced by multiple electronic surfaces.
… reactions, particularly those featuring open-shell transition metal ions, are fundamental to understanding complex chemical reactivity paradigms that can help shed light on the behavior of bulk and extended materials. Kinetic studies are particularly revealing as these elucidate …
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An electrochemical pipette with thin-layer design for rapid electrosynthesis and mechanistic study of the catalytic reactions
… the real-time monitoring of both closed- and open-shell nickel species generated during nickel-catalyzed biaryl coupling reactions under catalytic conditions. Studying both the closed- and open-shell nickel species generated during the catalysis cycle using spectroscopic methods is …
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Efficient automated implementation of higher-order many-body methods in quantum chemistry
… of the 3CC method applicable to closed- and open-shell systems utilizes a new automated toolchain for derivation, optimization, and evaluation of operator algebra in many-body electronic structure. We found that with a double-zeta basis set the 3CC correlation energies and their atomization …
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Excited states and electron transfer in solution : models based on density functional theory
… analog of [Delta]SCF known as restricted open-shell Kohn-Sham (ROKS) theory. We resolve a known ambiguity in the formal solution of the ROKS equations for the singlet excited state by presenting a self-consistent implementation of ROKS with respect to the mixing angle between the two open …
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Development and Application of Coupled Cluster Ground- and Excited-State Models
… model, CC3, to excited states of open-shell molecules, including radicals. We define the method for both spin-unrestricted Hartree-Fock (UHF) and spin-restricted open-shell Hartree-Fock (ROHF) reference determinants and discuss its efficient implementation in the PSI3 program …
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Quasiparticle calculations in atoms and many-body core-valence partitioning
… over single-body method eigenvalues in open-shell atoms, though is still quite inaccurate in predicting s $-$ d promotion energies in iron series elements. This suggests limitations in the applicability of GW in highly correlated solids. In addition to studying atomic many-body theory, …
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Quasiparticle calculations in atoms and many-body core-valence partitioning
… over single-body method eigenvalues in open-shell atoms, though is still quite inaccurate in predicting s- d promotion energies in iron series elements. This suggests limitations in the applicability of GW in highly correlated solids. In addition to studying atomic many-body theory, we …
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