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Comment here with the day you wish to present, the name of the software (linked to the website), and a sentence or two about what it does. Please link *your* `proposal.md` below. (You are encouraged t…
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**书名** | **作者** | **出版社** | **索书号** | **出版日期** | **版本** |--
--|--|--|--|--|--|--
| A book on C : programming in C [(目录和简介)](http://202.120.227.5:8080/harvard/mit_links/mt251.doc) | Al Kelley, Ira …
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It's crucial we ensure that all relevant co-authors are identified and have a chance to input on the paper.
I've invited Mark Gardner (ex Pfizer) to comment/come to a writing session, and am in tou…
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https://www.sciencedirect.com/science/article/pii/S0010218018301019#!
Abstract
Numerical simulations of counterflow laminar diffusion flames impinged by sub-breakdown DC electric fields are perfor…
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**Describe the issue.**
The original and current thematic focus of this list is the application of machine learning methods to the domain of atomistic simulation. These include molecular modeling, …
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### What should we add?
I would like something like this to added in quant_info and estimator. It will then allow us to build observables from projectors instead of just Pauli operators
```p…
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**For which schema is a change/update being suggested?**
I'm not sure which schema would be appropriate here
**What should the change/update be?**
I would like to add a new field that indica…
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We know the cleaveage sites into the protein, as explained here.
> SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor
Published on Cell, …
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Currently the SAD guess is read from 2 files:
- The basis set file in DALTON format (I believe) in `O.bas`
- The atomic density in `O.dens`
The two can be unified into a single JSON file `O.json` t…
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I have a pipeline using biobb to do a virtual screening. The pipeline admits SDF files or SMILES files for the ligand library. In the case of SMILES, the workflow will generate a protonated conformer …