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Matter Modeling
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schneiderfelipe
  • Member for 4 years, 4 months
  • Last seen more than a month ago
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A PhD chemist (computational chemistry) and software developer (Rust, Julia, Python).

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Top posts
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29
Is there a free package with robust CASSCF functionality?
May 5, 2020
question
27
Where is the extended Hückel method (EHM) still used today?
Apr 29, 2020
question
24
What are some examples of active learning methods used in atomistic machine learning?
Apr 29, 2020
question
24
What are the different ways of calculating dispersion constants?
Apr 29, 2020
question
18
What is the state of the art in terms of local atomic environment descriptors for machine learning?
Apr 29, 2020
answer
17
What is a good programming language for matter modeling?
Jun 25, 2020
answer
14
How to export a calculated Raman spectrum in Q-Chem, as a Gaussian profile?
May 19, 2020
question
12
What are the methods for calculating solvation effects in free energies and how do they compare?
May 13, 2020
answer
5
Are there any open source software for calculating the rotational and translational entropy of molecules?
Jul 4, 2020
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25
How to set the maximum priority to a Slurm job?
19
Hybridization of nitrogen in trisilylamine, (SiH3)3N?
14
Deflection of Alpha Particles in Rutherford's model of atom
14
Is there any software that can do geometry optimization using machine learning?
12
"NBO diagrams" versus MO diagrams