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.

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
Docking	DOI (Vina): 10.1371/journal.pone.0155183 DOI (Vinardo): 10.1371/journal.pone.0155183
Double-ended TS search	DOI: 10.48550/arXiv.2407.09763
Global electrophilicity (GEI)	DOI: 10.1073/pnas.95.20.11578
Intrinsic reaction coordinate (IRC)	geomeTRIC
Macroscopic pK_a and BBB	DOI: 10.26434/chemrxiv-2025-t8s9z Aqueous Solubility
Microscopic pK_a	DOI: 10.26434/chemrxiv-2024-8489b RDKit
HBA (pK_BHX)	DOI: 10.26434/chemrxiv-2025-kv6d6
Protein–ligand co-folding	DOI (Boltz-1): 10.26434/chemrxiv-2025-kv6d6 Boltz-2 DOI (Chai-1): 10.1101/2024.10.10.615955v2
Solubility	DOI (fastsolv): 10.26434/chemrxiv-2024-93qp3 Kingfisher ESOL

Functional/Potential	Paper(s)
AIMNet2	DOI: 10.26434/chemrxiv-2023-296ch
Egret-1	DOI: 10.48550/arXiv.2504.20955
MACE-MP	DOI: 10.48550/arXiv.2401.00096
OMat24 eqV2	DOI: 10.48550/arXiv.2410.12771
OMol25 eSEN	DOI: 10.48550/arXiv.2505.08762
Orb-v2	DOI: 10.48550/arXiv.2410.22570
Orb-v3	DOI: 10.48550/arXiv.2504.06231
GFN-FF	DOI: 10.1002/anie.202004239
GFN0-xTB	DOI: 10.26434/chemrxiv.8326202.v1
GFN1-xTB	DOI: 10.1021/acs.jctc.7b00118
GFN2-xTB	DOI: 10.1021/acs.jctc.8b01176
HF-3c	DOI: 10.1002/jcc.23317
B97-3c	DOI: 10.1063/1.5012601
r²SCAN-3c	DOI: 10.1063/5.0040021
ωB97X-3c	DOI: 10.1063/5.0133026
B3LYP	DOI: 10.1103/PhysRevA.38.3098 DOI: 10.1103/PhysRevB.37.785 DOI: 10.1139/p80-159 DOI: 10.1021/j100096a001
M06-2X	DOI: 10.1007/s00214-007-0310-x
ωB97X-D3	DOI: 10.1021/ct300715s
ωB97M-D3BJ	DOI: 10.1021/acs.jctc.8b00842
PBE	DOI: 10.1103/PhysRevLett.77.3865
PBE0	DOI: 10.1063/1.478522
r²SCAN	DOI: 10.1021/acs.jpclett.0c02405
TPSS	DOI: 10.1103/PhysRevLett.91.146401
TPSSh	DOI: 10.1063/1.1626543
M06-L	DOI: 10.1063/1.2370993
M06	DOI: 10.1007/s00214-007-0310-x
CAM-B3LYP	DOI: 10.1016/j.cplett.2004.06.011
ωB97X-V	DOI: 10.1039/C3CP54374A
ωB97M-V	DOI: 10.1063/1.4952647
DSD-BLYP-D3BJ	DOI: 10.1021/jp1070852
Hartree–Fock	DOI: 10.1017/S0305004100011919 DOI: 10.1007/BF01340294 DOI: 10.1103/PhysRev.34.1293

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

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

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.