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Showing 1 to 2 of 2 for “"Ab initio steered molecular dynamics (AISMD)"”.
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The photochemical and mechanochemical ring opening of cyclobutene from first principles
… we use first principles quantum mechanics and molecular dynamics to examine the photochemical and mechanochemical ring opening of cyclobutene. We use the ab initio multiple spawning (AIMS) method in order to examine the short time dynamics of cyclobutene. We have integrated the COLUMBUS …
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Spiropyrans as color-generating mechanophores
… of the products such as thermodynamic stability can be relied upon to give the desired product. In other cases, high activation barriers can slow or even completely prevent reactions from occurring. These barriers are commonly overcome by changing the reaction conditions through the use …