Publikationen von Mayank Dodia
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Zeitschriftenartikel (4)
Zeitschriftenartikel
22 (22), S. 12785 - 12793 (2020)
Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction. Physical Chemistry Chemical Physics
Zeitschriftenartikel
10 (17), S. 4914 - 4919 (2019)
Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters
Zeitschriftenartikel
15 (6), S. 3836 - 3843 (2019)
Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections. Journal of Chemical Theory and Computation
Zeitschriftenartikel
15 (1), S. 595 - 602 (2019)
Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient Approximation. Journal of Chemical Theory and Computation