Sulfur K-Edge Photo-Fragmentation Of Ethylene Sulfide,
2010
University of Nevada, Las Vegas
Sulfur K-Edge Photo-Fragmentation Of Ethylene Sulfide, Wayne C. Stolte, Gunnar Ohrwall
Chemistry and Biochemistry Faculty Research
We have investigated the photofragmentation properties of the three-membered ring heterocyclic molecule ethylene sulfide or thiirane, C2H4S, by time-of-flight mass spectroscopy. Positive ions have been collected as a function of photon energy around the S K ionization threshold. Branching ratios were derived for all detected ions, which are informative of the decay dynamics and photofragmentation patterns of the core-excited species. We present a new assignment of the spectral features around the S K-edge.
Molecular Dynamics Studies Of Simple Model Fluids And Water Confined In Carbon Nanotube,
2010
University of Nebraska-Lincoln
Molecular Dynamics Studies Of Simple Model Fluids And Water Confined In Carbon Nanotube, Jun Wang
Department of Chemistry: Dissertations, Theses, and Student Research
Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. Traditional computational chemistry refers to quantum calculations based on solving Schrodinger equations. Later developed Density Functional Theory (DFT) based on solving Kohn-Sham equations became the more popular ab initio calculation technique which could deal with ~1000 atoms by explicitly considering electron interactions. In contrast, MD simulation based on solving classical mechanics equations of motion is a totally different technique in the field of computational chemistry. Electron interactions were implicitly included in the empirical atom-based potential …
Molecular Dynamics Simulations Of Human Quadruplexes In K+ Solution And The Role Of The Carboxyl Terminus Of Bacteriorhodopsin In Protein Stability,
2010
Seton Hall University
Molecular Dynamics Simulations Of Human Quadruplexes In K+ Solution And The Role Of The Carboxyl Terminus Of Bacteriorhodopsin In Protein Stability, Farah Rezae
Seton Hall University Dissertations and Theses (ETDs)
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