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Ab Initio Molecular Dynamics Study of the Mechanism of Proton Recombination with a Weak Base
American Chemical Society | 2014| -
Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters
American Chemical Society | 2017| -
Evaluation of Gas-to-Liquid 17O Chemical Shift of Water: A Test Case for Molecular and Periodic Approaches
American Chemical Society | 2018| -
Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation
American Chemical Society | 2016| -
Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion
American Chemical Society | 2023|
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