Any publication using Rowan should cite it as follows:
Rowan Scientific. https://www.rowansci.com (accessed yyyy-mm-dd).
Rowan uses many computational engines to run workflows; please cite the ones you've used.
| Engine | Reference(s) |
|---|---|
| CREST | crest-lab.org |
| PSI4 | psicode.org |
| PySCF | pyscf.org |
| TeraChem | petachem.com terachem chemcloud |
| xtb | xtb-docs |
| Workflow | Paper(s) |
|---|---|
| ADME-Tox | DOI: 10.1101/2023.12.28.573531 |
| Conformer search | ETKDG DOI: 10.1021/acs.jcim.5b00654 CREST DOI: 10.1063/5.0197592 |
| Descriptors | DOI: 10.1186/s13321-018-0258-y github.com/JacksonBurns/mordred-community |
| pKa | DOI: 10.26434/chemrxiv-2024-8489b RDKit |
| Functional/Potential | Paper(s) |
|---|---|
| AIMNet2 | DOI: 10.26434/chemrxiv-2023-296ch |
| GFN-FF | DOI: 10.1002/anie.202004239 |
| GFN0-xTB | DOI: 10.26434/chemrxiv.8326202.v1 |
| GFN2-xTB | DOI: 10.1021/acs.jctc.8b01176 |
| r2SCAN-3c | DOI: 10.1063/5.0040021 |
| ωB97X-3c | DOI: 10.1063/5.0133026 |
| ωB97M-D3BJ | DOI: 10.1063/1.4952647 |
In addition to any functional/potential specifc citations, please also cite LibXC for any DFT computations run.
For individual basis set references, see the Basis Set Exchange.
| Purpose | Reference(s) |
|---|---|
| Molecular optimization | geomeTRIC |
| Periodic optimization | ASE |
| SMILES features | RDKit |
| PubChem import | PubChem |
If you notice we are missing any references to software or methods that are used at Rowan, please log an issue on our Support Page.