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There seems to be a problem in the computing the pseudoseciton for KLB-1 in the MATLAB app.
This is the error code:
```
Index exceeds the number of array elements. Index must not exceed 18.
Er…
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**Submitting author:** @yhtang (Yu-Hang Tang)
**Repository:** https://github.com/yhtang/FunFact
**Branch with paper.md** (empty if default branch): workspace/joss-submission
**Version:** 1.0.0
**Edito…
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**Submitting author:** @alexsquires (Alexander G. Squires)
**Repository:** https://github.com/bjmorgan/py-sc-fermi
**Branch with paper.md** (empty if default branch):
**Version:** 0.3.1
**Editor:** @…
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This is a modified version of the `char_oxidation` verification cases. A single particle of CHAR is exposed to a heat flux.
In the 'lumped' case, the char oxidation follows the shortcut of consumin…
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I am confused about how to pack the MEls from the unique determinant pairs I generated into a full configuration interaction matrix. I believe I asked a similar question before I started writing code …
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Good morning,
I and a colleague were tinkering with your code for funnel metadynamics on BioSimSpace.
Specifically, we have already a free energy surface which needs to be corrected for the funnel s…
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for the sake of constructing half-filled fermion-Hubbard model, I need to define Hamiltonian in wanier basis. However, I can't find particle conservation in renormalizer.
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This seminar introduces [**overreact**](https://github.com/geem-lab/overreact), a novel Python package for propagating chemical reactions over time using data from computational chemistry only (*Journ…
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Vijay Prakash Dwivedi. [Graph Transformer: A Generalization of Transformers to Graphs](https://towardsdatascience.com/graph-transformer-generalization-of-transformers-to-graphs-ead2448cff8b).
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In this seminar an introduction to Single Supermolecule Electronics (SSE) will be presented, including some supremolecule architectures, challenges and the role of Computational Chemistry within this…