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Mayank Dodia

Max Planck Society

4

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39

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Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction.

2020 Physical Chemistry Chemical Physics
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Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections

2019 Journal of Chemical Theory and Computation
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Accessing the Accuracy of Density Functional Theorythrough Structure and Dynamics of the Water–Air Interface

2019 Journal of Physical Chemistry Letters
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