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1 vote
0 answers
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Generation of the eletromagnetic wave or electric current by the photo-excitation

4 votes
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24 views

Butina cluster over a 300 million SMILES

1 vote
1 answer
27 views

Most up to date explanation explaining the stability of high spin multiplicity (multiplicity=2S+1 ) states?

3 votes
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24 views

Quantum Espresso - Obtaining Negative Phonon Frequencies

1 vote
1 answer
21 views

Which occupation and potential should I prefer during the input preparation for Semiconductors (Quantum Espresso)?

6 votes
1 answer
68 views

How to perform LC-BLYP calculation with GAMESS?

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29 views

Is it necessary to include non-analytical correction in the phonon calculations for intrinsically dipoled monolayers?

3 votes
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28 views

How to calculate Zero Point Energy of an adsorbed molecule on a surface with quantum espresso?

3 votes
1 answer
39 views

ERROR in NSCF calculation execution in QE

6 votes
1 answer
46 views

Reference energy for bands

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25 views

Strange result about cut off pair example of phono3py

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38 views

Geometry Optimization and Symmetry (Quantum ESPRESSO)

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18 views

How to efficiently calculate Hubbard parameters using hp.x for isolated dopant?

4 votes
1 answer
56 views

An intuitive GUI for CASTEP instead of Material Studio Visualizer

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