Third-order DFTB-MD simulations using the open-source DFTB+ software (version 20.1) [44] within the NpT ensemble were used in this study along with the parameter sets 3ob [45, 46] and 3obw [47], which ...
The Nature Index 2026 Research Leaders reveal the leading institutions and countries/territories in the natural sciences, health sciences, applied sciences and social sciences, according to their ...
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