---
myst:
  html_meta:
    "description": "A list of scientific publications related to the new methods and features implemented in the eOn v2.8.0 release."
    "keywords": "eOn publications, citations, research papers, scientific articles"
---

# Related Publications

eOn is actively used by groups across the world, we limit ourselves to a few
here, pull requests are welcome.

## [Jónsson Group](https://hj.hi.is/indexE.html)

- **Method ::** The Gaussian Process Regression accelerated dimer in C++ from {cite:t}`2.8.0-goswamiEfficientImplementationGaussian2025a`.
  + [ArXiV preprint](https://arxiv.org/abs/2505.12519)
  + [Kudos summary](https://link.growkudos.com/1ea3uxsq5ts)
  + [Materials Archive](https://archive.materialscloud.org/record/2025.87)
  + [Github reproduction](https://github.com/TheochemUI/gpr_sella_repro)
- **Method ::** Bayesian Hierarchical measures for benchmarking computational
   chemistry software by {cite:t}`2.8.0-goswamiBayesianHierarchicalModels2025a`.
   + [ArXiV preprint](https://arxiv.org/abs/2505.13621)
   + [Kudos summary](https://link.growkudos.com/1pkkt7osy68)
   + [Materials Archive](https://archive.materialscloud.org/records/xv40k-1j355)
   + [Github reproduction](https://github.com/HaoZeke/brms_idrot_repro)
- **Method ::** Quaternion-based removal of external degrees of freedom {cite:t}`2.8.0-melanderRemovingExternalDegrees2015`.
- **Application ::** Tight-binding charge transfer model {cite:t}`2.8.0-marasImprovedTightbindingCharge2015`.
- **Application ::** H diffusion on ice at low temperature {cite:t}`2.8.0-asgeirssonLongTimeScaleSimulations2017`.
- **Application ::** Reassignment of Au cluster magic numbers {cite:t}`2.8.0-gardenReassignmentMagicNumbers2018a`.
- **Application ::** Structure and properties of an edge dislocation in Rutile TiO_2
  {cite:t}`2.8.0-marasDeterminationStructureProperties2019`.
- **Method ::** Energy-weighted springs and eigenvector following for NEB {cite:t}`2.8.0-asgeirssonNudgedElasticBand2021`.
- **Application ::** Indirect mechanism of Au adatom diffusion on Si(100) {cite:t}`2.8.0-pena-torresIndirectMechanismAu2022`.
- **Application ::** Reassignment of magic numbers for icosahedral Au clusters {cite:t}`2.8.0-kloppenburgReassignmentMagicNumbers2022`.
- **Method ::** Improved NEB initialization using pair potential surface
  traversal {cite:t}`2.8.0-schmerwitzImprovedInitializationOptimal2024`.

## [Lab-COSMO](https://www.epfl.ch/labs/cosmo/)

- Demonstration of RO-NEB-CI in
  {cite:t}`2.8.0-bigiMetatensorMetatomicFoundational2025` which covers the
  [metatensor ecosystem](https://docs.metatensor.org/latest/index.html).
  + [ArXiV preprint](https://arxiv.org/abs/2508.15704)
  + [Github reproduction](https://github.com/metatensor/ecosystem-article)

## Henkelman Group

- **Method ::** Distributed Replica Dynamics {cite:t}`2.8.0-zhangDistributedReplicaDynamics2015`.
- **Application ::** Collective atomic displacements in solid-solid phase
  transformations {cite:t}`2.8.0-duncanCollectiveAtomicDisplacements2016`.
- **Application ::** Transformation of close packed beta-W to body centered alpha-W
  {cite:t}`2.8.0-barmakTransformationTopologicallyClosepacked2017`.
- **Application ::** AKMC for surface segregation in PdAu nanoparticles {cite:t}`2.8.0-liAdaptiveKineticMonte2019`.
- **Method ::** Optimization of fingerprints for neural network potentials {cite:t}`2.8.0-liPairdistributionfunctionGuidedOptimization2020`.
- **Application ::** EAM potential for hydrogen on palladium surfaces {cite:t}`2.8.0-ciufoEmbeddedAtomMethod2020`.
- **Method/Review ::** Off-Lattice Kinetic Monte Carlo Methods {cite:t}`2.8.0-trochetOffLatticeKineticMonte2020`.
- **Application ::** Atomistic mechanisms of binary alloy surface segregation {cite:t}`2.8.0-garzaAtomisticMechanismsBinary2022`.
- **Method/Software ::** Atom-centered machine-learning force field package {cite:t}`2.8.0-liAtomcenteredMachinelearningForce2023`.

## Other Relevant Publications

- **Application ::** Evaluation of force fields for anthracene crystal growth
  {cite:t}`2.8.0-grancicEvaluationAllatomForce2015`.
- **Application ::** Diffusion mechanisms in Li-CO2 systems {cite:t}`2.8.0-bunjakuDiffusionMechanismsLi05CoO2a2016`.
- **Method ::** Sphere Encapsulated Monte Carlo for large aromatic systems {cite:t}`2.8.0-bowalSphereEncapsulatedMonte2019`.
- **Method ::** Influence of integration formulations on the FIRE method {cite:t}`2.8.0-shuangInfluenceIntegrationFormulations2019`.
- **Application ::** Contrasting motif preferences of platinum and gold nanoclusters
  {cite:t}`2.8.0-lambieContrastingMotifPreferences2019`.

## References

```{bibliography}
---
style: alpha
filter: docname in docnames
labelprefix: 2.8.0_
keyprefix: 2.8.0-
---
```