Physical Chemistry Chemical Physics· 2020Q2
Automated exploration of the low-energy chemical space with fast quantum chemical methods
- 2,342citations
- Q2SCImago
- 2020year
Short summary
A new computational scheme uses fast semiempirical quantum chemistry (GFn-xTB) and meta-dynamics to efficiently explore the low-energy chemical space of large molecules, generating thermodynamic ensembles of conformers.
AI-generated from the title and abstract; the full text is not read.
TakeawaysIn the app
Key pointsIn the app
Ask the paperIn the app
The rest is in the Pofolia app
Takeaways, key points and questions to the paper; new summaries every day for your field. Free.
Sign in on the web to openField: Spectroscopy
SpectroscopyChemistry