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Optimizing and Improving the Fidelity of Reactive, Polarizable Molecular Dynamics Simulations on Modern High Performance Computing Architectures

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

Deterministic and Semi-Stochastic CC(P;Q) Approaches : New Developments and Applications to Spectroscopy and Photochemistry

Deterministic and Semi-Stochastic CC(P;Q) Approaches : New Developments and Applications to Spectroscopy and Photochemistry

Yuwono, Stephen Haniel

Text (2022)

Part of Electronic Theses & Dissertations

Modeling (Un)Binding Kinetics of Biologically Relevant Systems Using Resampling of Ensembles by Variation Optimization

Modeling (Un)Binding Kinetics of Biologically Relevant Systems Using Resampling of Ensembles by Variation Optimization

Text (2021)

Part of Electronic Theses & Dissertations

Computational Molecular Design and Innovation : from Drug Discovery to Emerging Contaminants

Computational Molecular Design and Innovation : from Drug Discovery to Emerging Contaminants

Text (2021)

Part of Electronic Theses & Dissertations

Studies in Ligand Unbinding Transition State Plasticity for Kinetics-Oriented Drug Design

Studies in Ligand Unbinding Transition State Plasticity for Kinetics-Oriented Drug Design

Lotz, Samuel D.

Text (2021)

Part of Electronic Theses & Dissertations

Collision-induced absorption of hydrogen containing systems

Collision-induced absorption of hydrogen containing systems

Text (2020)

Part of Electronic Theses & Dissertations