Rowan Docs

How to Cite Work Using Rowan

Any publication using Rowan should cite it as follows:

Rowan Scientific. https://www.rowansci.com (accessed yyyy-mm-dd).

Engines

Rowan uses many computational engines to run workflows; please cite the ones you've used.

EngineReference(s)
CRESTcrest-lab.org
PSI4psicode.org
PySCFpyscf.org
xtbxtb-docs

Workflows

WorkflowPaper(s)
ADME-ToxADMET-AI: 10.1101/2023.12.28.573531
Conformer searchETKDG: 10.1021/acs.jcim.5b00654
CREST: 10.1063/5.0197592
MCMM: github.com/ncasetti7/multiple_minimum_monte_carlo
DescriptorsMordred: 10.1186/s13321-018-0258-y
mordred-community: github.com/JacksonBurns/mordred-community
DockingVina: 10.1371/journal.pone.0155183
Vinardo: 10.1371/journal.pone.0155183
QuickVina 2: :10.1093/bioinformatics/btv082
Double-ended TS searchFSM: 10.48550/arXiv.2407.09763
Global electrophilicity (GEI)10.1073/pnas.95.20.11578
HBA (pKBHX)10.26434/chemrxiv-2025-kv6d6-v2
Intrinsic reaction coordinate (IRC)geomeTRIC
Ion-mobility mass spectrometry predictionCoSIMS: 10.1021/acs.jpcb.9b01018
CoSIMS (Rowan's version): github.com/rowansci/cosims
Macroscopic pKa and BBBStarling: 10.26434/chemrxiv-2025-t8s9z-v2
Kingfisher
Microscopic pKaRowan pKa: 10.26434/chemrxiv-2024-8489b
RDKit
RDKit
Nevolianis 2025: 10.26434/chemrxiv-2025-8bj2t-v4
Multiple sequence alignment (MSA)ColabFold: 10.1038/s41592-022-01488-1
Pose-analysis MDOpenMM: 10.1021/acs.jpcb.3c06662
Protein binder designBoltzGen
Protein–ligand co-foldingBoltz-1: 10.26434/chemrxiv-2025-kv6d6
Boltz-2: 10.1101/2025.06.14.659707
Chai-1: 10.1101/2024.10.10.615955v2
Solubilityfastsolv: 10.26434/chemrxiv-2024-93qp3
Kingfisher
ESOL

Functionals/Potentials

Functional/PotentialPaper(s)
AIMNet210.26434/chemrxiv-2023-296ch
Egret-110.48550/arXiv.2504.20955
MACE-MP10.48550/arXiv.2401.00096
OMat24 eqV210.48550/arXiv.2410.12771
OMol25 eSEN10.48550/arXiv.2505.08762
Orb-v210.48550/arXiv.2410.22570
Orb-v310.48550/arXiv.2504.06231
GFN-FF10.1002/anie.202004239
GFN0-xTB10.26434/chemrxiv.8326202.v1
GFN1-xTB10.1021/acs.jctc.7b00118
GFN2-xTB10.1021/acs.jctc.8b01176
g-xTB10.26434/chemrxiv-2025-bjxvt
HF-3c10.1002/jcc.23317
B97-3c10.1063/1.5012601
r²SCAN-3c10.1063/5.0040021
ωB97X-3c10.1063/5.0133026
B3LYP10.1103/PhysRevA.38.3098
10.1103/PhysRevB.37.785
10.1139/p80-159
10.1021/j100096a001
M06-2X10.1007/s00214-007-0310-x
ωB97X-D310.1021/ct300715s
ωB97M-D3BJ10.1021/acs.jctc.8b00842
PBE10.1103/PhysRevLett.77.3865
PBE010.1063/1.478522
r²SCAN10.1021/acs.jpclett.0c02405
TPSS10.1103/PhysRevLett.91.146401
TPSSh10.1063/1.1626543
M06-L10.1063/1.2370993
M0610.1007/s00214-007-0310-x
CAM-B3LYP10.1016/j.cplett.2004.06.011
ωB97X-V10.1039/C3CP54374A
ωB97M-V10.1063/1.4952647
DSD-BLYP-D3BJ10.1021/jp1070852
Hartree–Fock10.1017/S0305004100011919
10.1007/BF01340294
10.1103/PhysRev.34.1293

In addition to any functional/potential specific citations, please also cite LibXC for any DFT computations run.

Basis Sets

For individual basis set references, see the Basis Set Exchange.

Other

PurposeReference(s)
Molecular optimizationgeomeTRIC
Periodic optimizationASE
SMILES featuresRDKit
PubChem importPubChem

Contact Us

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.