Top network posts
- 19 Cancellation of Errors in density functional approximations or any wavefunction based methods
- 9 Are there any open source software for calculating the rotational and translational entropy of molecules?
- 9 Tools for structural analysis on LAMMPS trajectories
- 8 State of the art in computational materials design
- 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?
- 7 Benchmark transition state geometries in condensed phases
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