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COLL Dataset is a dataset of molecular dynamic simulations of molecular collisions. The dataset contains energies and forces of a random snapshot of 140, 000 collision simulations of molecules. It was…
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## *Hosting Details*
*The Request will be deployed Molecular Absorption Spectroscopy Lab*
**Request Type**:
- [ ] Urgent
#### Note: All of the following request parameters are mandatory. Pleas…
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Seogjoo J. Jang, Irene Burghardt, Chao-Ping Hsu, Christopher J. Bardeen
> The concept of an exciton as a quasiparticle that represents collective excited states was originally adapted from solid-st…
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Hello, I am trying to perform electronic property calculations using KITEx on a system defined by a unit cell extracted from a molecular dynamics (MD) trajectory. The unit cell size is already quite s…
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@TariniHardikar @kanavsetia @hsim13372 @jarrodmcc
Now that we have the alpha version of our cloud library up and running (thanks again to @Spaceenter who did a lot of work on this) we should start…
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- [x] Add category
- [x] Update category:
**Category details:**
Currently, the distribution of projects among categories is very uneven.
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Active learning 4 projects
Bio…
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[eChem: A notebook exploration of quantum chemistry](https://chemrxiv.org/engage/chemrxiv/article-details/62d1764827b1e447bb3c47b1)
[AutoSolvate](https://aip.scitation.org/doi/abs/10.1063/5.0084833)
…
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The four molecules from the cross section paper might be a good starting point. Then we could take a look at particularly challenging cases from the UV/VIS Spectral Atlas maybe? We should, at least in…
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**Describe the bug 1 **
`xTB` 6.3.0 version claims to support PBC calculation with `GFN1`
However, under version 6.4.0 (conda installation), I used
`xtb --gfn 1 molcrystal.vasp`
to calculate the …
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reported by: @CloudyLex
Abrahamsson, Krems, Dalgarno, 2007, ApJ, 654, 1171
FINE-STRUCTURE EXCITATION OF O i AND C i BY IMPACT WITH ATOMIC HYDROGEN
E. Abrahamsson and R. V. Krems
Department of Chemi…