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Full-Text Articles in Physical Sciences and Mathematics
Self-Interaction Corrected Polarizabilities Of Small Molecules, Sharmin Akter
Self-Interaction Corrected Polarizabilities Of Small Molecules, Sharmin Akter
Open Access Theses & Dissertations
Density Functional Theory (DFT) is one of the most successful and popular computational Quantum Mechanical approaches to understand materials. DFT allows the prediction of material properties from the electron density. Although in principle density functional theory is exact, it, however, relies on approximate functional for exchange-correlation energy. Due to the approximate nature of the exchange-correlation functional, the self-Coulomb energy of the electrons is not exactly canceled out by the self-exchange leading the spurious self-interaction error (SIE). This error is responsible for the unphysical orbital energies of DFT and delocalization of the orbitals. The orbital energies of the valence electrons are …
Spectroscopic Analysis Of Neurotransmitters: A Theoretical And Experimental Raman Study, Matthew Alonzo
Spectroscopic Analysis Of Neurotransmitters: A Theoretical And Experimental Raman Study, Matthew Alonzo
Open Access Theses & Dissertations
Surface-enhanced Raman spectroscopy (SERS) was applied to investigate the feasibility in the detection and monitoring of the dopamine (DA) neurotransmitter adsorbed onto silver nanoparticles (Ag NPs) at 10-11 molar, a concentration far below physiological levels. In addition, density functional theory (DFT) calculations were obtained with the Gaussian-09 analytical suite software to generate the theoretical molecular configuration of DA in its neutral, cationic, anionic, and dopaminequinone states for the conversion of computer-simulated Raman spectra. Comparison of theoretical and experimental results show good agreement and imply the presence of dopamine in all of its molecular forms in the experimental setting. The dominant …