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Optimizing and improving the fidelity of reactive, polarizable molecular dynamics simulations on modern high performance computing architectures
O'Hearn, Kurt A.
Text (2022)
Part of
Electronic Theses & Dissertations
Application of free energy methods to drug discovery
Song, Lin, 1992-
Text (2020)
Part of
Electronic Theses & Dissertations
AI accelerated collisional cross section prediction for high throughput metabolite identification
Tanemura, Kiyoto Aramis
Text (2022)
Part of
Electronic Theses & Dissertations
Thermochemical and spectroscopic properties from main group to heavy element molecules : a theoretical perspective
Melin, Timothe
Text (2022)
Part of
Electronic Theses & Dissertations
Computational thermochemistry for heavy elements and method development in quantum electron-nuclear dynamics
Aebersold, Lucas
Text (2021)
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Electronic Theses & Dissertations
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