Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 4 of 4 for “"quantum-mechanical-modeling"”.
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Towards less hazardous chemicals : identifying chemical bioactivity through fish behavioral profiles.
… stress for SN2 chemicals. Property-based quantum mechanical modeling of electrophile reaction energies were predictive of experimental in vivo acute and sublethal toxicity, which provide important implications for identifying and designing less hazardous industrial chemicals. Because lab …
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Biosynthetic and bioinformatic investigation of RiPPs with radical SAM-installed crosslinks
… C-C crosslink. This was further reinforced with quantum mechanical modeling and docking to provide a rationale for crosslink differentiation. The production of two novel darobactins led us to generate guidelines to consider when producing future darobactin derivatives. Our work provides the …
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Quantenmechanische Modellierung der Photodynamik und Femtosekunden-Spektroskopie komplexer molekularer Systeme
Es wird eine quantenmechanische Modellierung der Femtosekunden <br>Isomerisierung des Proteins Rhodopsin, die den Sehprozess <br>des Menschens einleitet, vorgeschlagen. Das reduzierte Modell beschreibt diese <br>ultraschnelle Photodynamik mit Hilfe effektiver Reaktionskoordinaten <br>und einer …
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Data-driven materials design
… computational tools, an approach that combines quantum mechanical modeling and machine learning is demonstrated as a technique for the accelerated discovery of spinel compounds. In the space of digital data, I introduce a platform to collect, analyze and learn from graphene synthesis data …