Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+ and their dependence on the three-body interaction
Literature Information
Martin J. Wiedemair, Manuel Hitzenberger, Thomas S. Hofer
The proton transfer properties of the dissociative water potential developed by Garofalini et al. were closely examined by carefully analyzing the pairwise screening functions of the three-body interaction. It was shown that a simultaneous adjustment of the exponential screening factor and the three-body cutoff distance enables a selective adjustment of the diffusive properties of an excess proton, while at the same time structural and other dynamical data remain unaffected to a large extend. To investigate proton transfer properties without the influence of nuclear quantum effects, deuterated systems have been investigated in addition to their hydrogen counterparts. It was shown that the suggested parameter set A leads to significantly improved diffusion coefficients and proton hopping rates. Comparison of proton transfer correlation functions to simulation data obtained from Car–Parrinello molecular dynamics simulations confirms the improved performance of the adjusted parametrization.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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![(3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide structure (3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide structure](https://static.chemtradehub.com/structs/136/136522-17-3-4d77.webp)

![(1S)-1,5-Anhydro-2-O-alpha-L-arabinopyranosyl-1-[5-hydroxy-7-({6-O-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-beta-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol structure (1S)-1,5-Anhydro-2-O-alpha-L-arabinopyranosyl-1-[5-hydroxy-7-({6-O-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-beta-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol structure](https://static.chemtradehub.com/structs/225/2252345-81-4-bcff.webp)