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
• View more network posts →