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gogo
  • Member for 2 years, 2 months
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11 votes

State of the art in computational materials design

9 votes

Are there any open source software for calculating the rotational and translational entropy of molecules?

8 votes

Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?

8 votes

Does anyone know any software for MD simulation which include the effect of magnetic field?

7 votes

Norm-Conserving or Ultrasoft, which pseudopotential to choose?

7 votes

Benchmark transition state geometries in condensed phases

6 votes

How do I extract a molecular structure from a CIF file?

6 votes

VASP Dielectric constants: What potential to use?

5 votes

What are typical RPA capabilities of plane-wave codes?

4 votes

Is there any complete list of open source hubs specifically designed for materials modeling and computational materials science?

4 votes

What are the methods for calculating solvation effects in free energies and how do they compare?

3 votes

DFPT vs Finite Difference Method