Classes
Publications
- Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics2021 | Faculty of Mathematics and Physics
- Machine learning potentials for complex aqueous made2021 | Faculty of Mathematics and Physics
- Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach2019 | Faculty of Mathematics and Physics
- Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds2019 | Faculty of Mathematics and Physics
- Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations2019 | Faculty of Mathematics and Physics
- The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range2018 | Faculty of Mathematics and Physics
- Reducing the Cost of Neural Network Potential Generation for Reactive Molecular Systems2023 | Faculty of Mathematics and Physics
- Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations2023 | Faculty of Mathematics and Physics
- Electronic structure of the solvated benzene radical anion2022 | Faculty of Mathematics and Physics
- Benzene Radical Anion Microsolvated in Ammonia Clusters: Modeling the Transition from an Unbound Resonance to a Bound Species2021 | Faculty of Mathematics and Physics
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