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schneiderfelipe

Ph.D. candidate in computational chemistry.

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26 Where is the extended Hückel method (EHM) still used today? Apr 29 '20
25 Is there a free package with robust CASSCF functionality? May 5 '20
22 What are the different ways of calculating dispersion constants? Apr 29 '20
22 What are some examples of active learning methods used in atomistic machine learning? Apr 29 '20
18 What is the state of the art in terms of local atomic environment descriptors for machine learning? Apr 29 '20
14 What is a good programming language for matter modeling? Jun 25 '20
14 How to export a calculated Raman spectrum in Q-Chem, as a Gaussian profile? May 19 '20
12 What are the methods for calculating solvation effects in free energies and how do they compare? May 13 '20
4 Are there any open source software for calculating the rotational and translational entropy of molecules? Jul 4 '20

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