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Computational Molecular Design and Innovation : from Drug Discovery to Emerging Contaminants
Eken, Yigitcan
Text (2021)
Part of
Electronic Theses & Dissertations
Collision-induced absorption of hydrogen containing systems
Lee, Hua-Kuang
Text (2020)
Part of
Electronic Theses & Dissertations
Modeling (un)binding kinetics of biologically relevant systems using resampling of ensembles by variation optimization
Dixon, Thomas
Text (2021)
Part of
Electronic Theses & Dissertations
Studies in Ligand Unbinding Transition State Plasticity for Kinetics-Oriented Drug Design
Lotz, Samuel D.
Text (2021)
Part of
Electronic Theses & Dissertations
INSIGHTS INTO HUMAN HEALTH THROUGH COMPUTATIONAL MODELING : TARGETING TUBERCULOSIS AND UNDERSTANDING PFAS TOXICITY
Bali, Semiha Kevser
Text (2024)
Part of
Electronic Theses & Dissertations
IMPROVING THE FIDELITY AND USABILITY OF MOLECULAR MODELS THROUGH HYBRIDIZATION AND MACHINE LEARNING TECHNIQUES
kaymak, mehmet cagri
Text (2023)
Part of
Electronic Theses & Dissertations
Ion parametrization in water-ligand systems
Li, Zhen
Text (2023)
Part of
Electronic Theses & Dissertations
Computational Approaches to Molecular Simulations : Classical Geometry Optimization and Quantum-Centric Electronic Structure Methods
Shajan, Akhil
Text (2025)
Part of
Electronic Theses & Dissertations
High-Level Coupled-Cluster Energetics using Selected-Configuration-Interaction-Driven and Adaptive Moment Expansions
Gururangan, Karthik
Text (2025)
Part of
Electronic Theses & Dissertations
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