512 citations · 796 across the 6 of their papers we have counts for
8 papers
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations
Austin O. Atsango, Tobias Morawietz, Ondrej Marsalek +1
The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanism…
Optically induced anisotropy in time-resolved scattering: Imaging molecular scale structure and dynamics in disordered media with experiment and theory
Andrés Montoya-Castillo, Michael S. Chen, Sumana L. Raj +6
Time-resolved scattering experiments enable imaging of materials at the molecular scale with femtosecond time resolution. However, in disordered media they provide access to just o…
AENET-LAMMPS and AENET-TINKER: Interfaces for Accurate and Efficient Molecular Dynamics Simulations with Machine Learning Potentials
Michael S. Chen, Tobias Morawietz, Hideki Mori +2
Machine learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the comp…
Strategies for the Construction of Machine-Learning Potentials for Accurate and Efficient Atomic-Scale Simulations
April M. Miksch, Tobias Morawietz, Johannes Kästner +2
Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventio…
Exploiting machine learning to efficiently predict multidimensional optical spectra in complex environments
Michael S. Chen, Tim J. Zuehlsdorff, Tobias Morawietz +2
The excited state dynamics of chromophores in complex environments determine a range of vital biological and energy capture processes. Time-resolved, multidimensional optical spect…
Hiding in the crowd: Spectral signatures of overcoordinated hydrogen bond environments
Tobias Morawietz, Andres S. Urbina, Patrick K. Wise +4
Molecules with an excess number of hydrogen-bonding partners play a crucial role in fundamental chemical processes, ranging from the anomalous diffusion in supercooled water to the…
The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range
Tobias Morawietz, Ondrej Marsalek, Shannon R. Pattenaude +3
While many vibrational Raman spectroscopy studies of liquid water have investigated the temperature dependence of the high-frequency O-H stretching region, few have analyzed the ch…
How van der Waals interactions determine the unique properties of water
Tobias Morawietz, Andreas Singraber, Christoph Dellago +1
While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (v…