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
GPU4PySCF10.1021/acs.jpca.4c05876
PSI4psicode.org
PySCFpyscf.org
Quantum ESPRESSOquantum-espresso.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
QuckVina-W: 10.1038/s41598-017-15571-7
Double-ended TS searchFSM: 10.1021/acs.jctc.5c01492
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
Membrane permeabilityGNN-MTL: 10.1021/acsomega.5c04861
PyPermm
PerMM: 10.1021/acs.jcim.9b00225
Microscopic pKaRowan pKa: 10.26434/chemrxiv-2024-8489b
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.

Pseudopotentials

LibraryReference(s)
SSSPPrandini et al.: 10.1038/s41524-018-0127-2
Per-element references: Materials Cloud SSSP tables

Solvent Models

ModelReference(s)
ALPB10.1021/acs.jctc.1c00471
10.1063/1.2177251
CPCM-X10.1021/acs.jpca.3c04382
GBSA10.1021/acs.jctc.1c00471

Other

PurposeReference(s)
Molecular optimizationgeomeTRIC
Periodic optimizationASE
SMILES featuresRDKit
PubChem importPubChem
RCSB import10.1093/nar/gkae1091

Contact Us

If you notice we are missing any references to software or methods that are used at Rowan, please let us know at support@rowansci.com.