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Subject: Computational chemistry
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Electronic Theses & Dissertations
3
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Theses
3
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English
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Chemistry
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Computer science
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Drug development
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Drugs--Design
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Electronic data processing--Distributed processing
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Ion mobility mass spectrometry
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Machine learning
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Metabolites
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Molecular dynamics
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Parallel processing (Electronic computers)
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Thermodynamic potentials
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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
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