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Full-Text Articles in Physics
Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin
Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin
Research Symposium
Carbon–carbon (C–C) bond activation has gained increased attention as a direct method for the synthesis of pharmaceuticals. Due to the thermodynamic stability and kinetic inaccessibility of the C–C bonds, however, activation of C–C bonds by homogeneous transition-metal catalysts under mild homogeneous conditions is still a challenge. Most of the systems in which the activation occurs either have aromatization or relief of ring strain as the primary driving force. The activation of unstrained C–C bonds of phosphaalkynes does not have this advantage. This study employs Density Functional Theory (DFT) calculations to elucidate Pt(0)-mediated C–CP bond activation mechanisms in phosphaalkynes. Investigating the …
Topic Modeling And Cultural Nature Of Citations, Marie Coraline Dumaz
Topic Modeling And Cultural Nature Of Citations, Marie Coraline Dumaz
Graduate Theses, Dissertations, and Problem Reports
Ever since the beginning of research journals, the number of academic publications has been increasing steadily. Nowadays, especially, with the new importance of online open-access journals and databases, research papers are more easily available to read and share. It also becomes harder to keep up with novelties and grasp an idea of the general impact of a given researcher, institution, journal, or field. For this reason, different bibliometric indicators are now routinely used to classify and evaluate the impact or significance of individual researchers, conferences, journals, or entire scientific communities. In this thesis, we provide tools to study trends in …
Parallel Algorithms For Time Dependent Density Functional Theory In Real-Space And Real-Time, James Kestyn
Parallel Algorithms For Time Dependent Density Functional Theory In Real-Space And Real-Time, James Kestyn
Doctoral Dissertations
Density functional theory (DFT) and time dependent density functional theory (TDDFT) have had great success solving for ground state and excited states properties of molecules, solids and nanostructures. However, these problems are particularly hard to scale. Both the size of the discrete system and the number of needed eigenstates increase with the number of electrons. A complete parallel framework for DFT and TDDFT calculations applied to molecules and nanostructures is presented in this dissertation. This includes the development of custom numerical algorithms for eigenvalue problems and linear systems. New functionality in the FEAST eigenvalue solver presents an additional level of …
Role Of Composition And Structure On The Properties Of Metal/Multifunctional Ceramic Interfaces, Fang Yin Lin, Aleksandr V. Chernatynskiy, Juan Claudio Nino, Jacob L. Jones, Richard G. Hennig, Susan Sinnott
Role Of Composition And Structure On The Properties Of Metal/Multifunctional Ceramic Interfaces, Fang Yin Lin, Aleksandr V. Chernatynskiy, Juan Claudio Nino, Jacob L. Jones, Richard G. Hennig, Susan Sinnott
Physics Faculty Research & Creative Works
The formation of intermetallic secondary phases, such as Pt3Pb, has been observed experimentally at PbTiO3/Pt and Pb(Zr,Ti)O3/Pt, or PZT/Pt, interfaces. Density functional theory calculations are used here to calculate the work of adhesion of these interfacial systems with and without the secondary intermetallic phase. The charge density maps of the interfaces reveal the electronic interactions at the interface and the impact of the secondary phase. In addition, Bader charge analysis provides a quantitative assessment of electron transfer from the perovskites to the Pt. Analysis of the band diagrams indicates an increase of the potential …
Computational Discovery Of Lanthanide Doped And Co-Doped Y₃Al₅O₁₂ For Optoelectronic Applications, Kamal Kumar Choudhary, Aleksandr V. Chernatynskiy, Kiran Mathew, Eric W. Bucholz, Simon R. Phillpot, Susan Sinnott, Richard G. Hennig
Computational Discovery Of Lanthanide Doped And Co-Doped Y₃Al₅O₁₂ For Optoelectronic Applications, Kamal Kumar Choudhary, Aleksandr V. Chernatynskiy, Kiran Mathew, Eric W. Bucholz, Simon R. Phillpot, Susan Sinnott, Richard G. Hennig
Physics Faculty Research & Creative Works
We systematically elucidate the optoelectronic properties of rare-earth doped and Ce co-doped yttrium aluminum garnet (YAG) using hybrid exchange-correlation functional based density functional theory. The predicted optical transitions agree with the experimental observations for single doped Ce:YAG, Pr:YAG, and co-doped Er,Ce:YAG. We find that co-doping of Ce-doped YAG with any lanthanide except Eu and Lu lowers the transition energies; we attribute this behavior to the lanthanide-induced change in bonding environment of the dopant atoms. Furthermore, we find infrared transitions only in case of the Er, Tb, and Tm co-doped Ce:YAG and suggest Tm,Ce:YAG and Tb,Ce:YAG as possible functional materials for …