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TheSimpliFire

Population Health Sciences PhD student at the University of Edinburgh.

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35 In molecular mechanics, how are van der Waals forces modelled? Apr 28 '20
28 What is a good programming language for matter modeling? May 4 '20
21 What functions other than Gaussians are used for orbital basis sets? May 12 '20
13 How are continued fractions related to quantum materials? May 2 '20
12 Derivation of logarithmic singularity that causes the Kohn anomaly May 4 '20
11 What are the common acronyms in Materials Modelling? May 2 '20
10 Is there an example where TD-DFT fails to provide sufficient accuracy for a small system, where RI-CC2 is sufficient? May 27 '20
2 9 x 9 x 9 periodic xyz file to cif file format Jun 16 '20

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