Browsing by Subject "density functional theory"
Now showing items 1-5 of 5
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Assessing the potential of ZnO surfaces for Fischer-Tropsch synthesis using Car-Parrinello molecular dynamics
(2020-12)We investigate the performance of non-polar ZnO surfaces as a catalyst in Fischer-Tropsch synthesis (FTS) through Car-Parrinello molecular dynamics. Economic and environmental concerns regarding the future of fuel production ... -
Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc
(2014-07)This dissertation describes two creative activities. The first is a computational study of molybdenum oxide clusters and the other is an experimental study of the corrosion of metals. The first effort covers three topics. ... -
Development and applications of infrared structural biology
(2014-05)Aspartic acid (Asp), Glutamic acid (Glu) and Tyrosine (Tyr) often play critical roles at the active sites of proteins. Probing the structural dynamics of functionally important Asp/Glu and Tyr provides crucial information ... -
New structural insights of alkanethiol self-assembled monolayers on the Au(111): a molecular dynamics and density functional theory study
(2021-12)Self-assembled monolayers (SAMs) of alkanethiol molecules have been widely studied over the last three decades because of their diverse applications in the biomedical, nanotechnology, surface science, and electronics. It ... -
Probing hydrogen bonding interactions and proton transfer in proteins
(2006-07)Scope and Method of Study: Hydrogen bonding is a fundamental element in protein structure and function. Breaking a single hydrogen bond may impair the stability of a protein. It is therefore important to probe dynamic ...