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Answers (12)

Votes Activity Newest

9	Are there any open source software for calculating the rotational and translational entropy of molecules?
8	State of the art in computational materials design
7	Benchmark transition state geometries in condensed phases
7	Norm-Conserving or Ultrasoft, which pseudopotential to choose?
7	Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?

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Reputation (1,167)

+90	Tools for structural analysis on LAMMPS trajectories
+30	Benchmark transition state geometries in condensed phases
+10	Is there any complete list of open source hubs specifically designed for materials modeling and computational materials science?
+10	How do I extract a molecular structure from a CIF file?

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Questions (3)

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19	Cancellation of Errors in density functional approximations or any wavefunction based methods
9	Tools for structural analysis on LAMMPS trajectories
2	Materials Modeling in Industry [closed]

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