publications | Simone Casolo

2026

Fast Bayesian equipment condition monitoring via simulation based inference: applications to heat exchanger health

Peter Collett, Alexander Stasik, Simone Casolo, and 1 more author

(2026)

@misc{collett2026fastbayesianequipmentcondition,
  title = {Fast Bayesian equipment condition monitoring via simulation based inference: applications to heat exchanger health},
  author = {Collett, Peter and Stasik, Alexander and Casolo, Simone and Riemer-S{\o}rensen, Signe},
  year = {2026},
  archiveprefix = {arXiv},
  primaryclass = {cs.LG},
  url = {https://arxiv.org/abs/2604.20735},
}

2025

Development of a Machine Learning Driven Solution to Manage Sulfate Scaling in a Giant Field, Offshore Abu Dhabi

A. Benaouda, I. Al Selaiti, K. Al Azeezi, and 5 more authors

(2025)

Bib

@misc{bennaouda2025adipec,
  title = {Development of a Machine Learning Driven Solution to Manage Sulfate Scaling in a Giant Field, Offshore Abu Dhabi},
  author = {Benaouda, A. and Al Selaiti, I. and Al Azeezi, K. and Alriyami, S. and Al Shamsi, A. and Pacis, F. and Hutchison, C. and Casolo, Simone},
  year = {2025},
  howpublished = {SPE paper SPE-230120-MS, ADIPEC, Abu Dhabi},
}

2024

Testing Topological Data Analysis for Condition Monitoring of Wind Turbines

Simone Casolo, Alexander Stasik, Zhenyou Zhang, and 1 more author

In PHM Society European Conference, 8 (1), 10, (2024)

DOI arXiv Bib HTML

@inproceedings{casolo2024wind,
  title = {Testing Topological Data Analysis for Condition Monitoring of Wind Turbines},
  author = {Casolo, Simone and Stasik, Alexander and Zhang, Zhenyou and Riemer-S{\o}rensen, Signe},
  booktitle = {PHM Society European Conference},
  volume = {8},
  number = {1},
  pages = {10},
  year = {2024},
  doi = {10.36001/phme.2024.v8i1.4117},
}

2023

Cloud-based virtual flow metering system powered by a hybrid physics-data approach for water production monitoring in an offshore gas field

Rafael H. Nemoto, Roberto Ibarra, Gunnar Staff, and 5 more authors

Digital Chemical Engineering, 9, 100124, (2023)

DOI Bib HTML

@article{casolo2023vfm,
  title = {Cloud-based virtual flow metering system powered by a hybrid physics-data approach for water production monitoring in an offshore gas field},
  author = {Nemoto, Rafael H. and Ibarra, Roberto and Staff, Gunnar and Akhiiartdinov, Anvar and Brett, Daniel and Dalby, Peder and Casolo, Simone and Piebalgs, Andris},
  journal = {Digital Chemical Engineering},
  volume = {9},
  pages = {100124},
  year = {2023},
  issn = {2772-5081},
  doi = {10.1016/j.dche.2023.100124},
}

2022

Topological data analysis of slug flow in offshore wells

Simone Casolo

Digital Chemical Engineering, 4, 100045, (2022)

DOI Bib HTML PDF

@article{casolo2022slug,
  title = {Topological data analysis of slug flow in offshore wells},
  author = {Casolo, Simone},
  journal = {Digital Chemical Engineering},
  volume = {4},
  pages = {100045},
  year = {2022},
  doi = {10.1016/j.dche.2022.100045},
}

2019

Disorder in La_2-xBa_1+xGaO_4-x/2: a X-ray pair distribution function and computational study

Simone Casolo, M. Coduri, M. Scavini, and 1 more author

Journal of Applied Crystallography, 52, 712, (2019)

DOI Bib HTML

@article{casolo2019labagaodisorder,
  title = {Disorder in La$_{2-x}$Ba$_{1+x}$GaO$_{4-x/2}$: a X-ray pair distribution function and computational study},
  author = {Casolo, Simone and Coduri, M. and Scavini, M. and Jalarvo, N.},
  journal = {Journal of Applied Crystallography},
  volume = {52},
  pages = {712},
  year = {2019},
  doi = {10.1107/S160057671900482X},
}

2016

Inherently chiral spider-like oligothiophenes

F. Sannicolò, P. R. Mussini, T. Benincori, and 13 more authors

Chemistry – A European Journal, 20, 15298, (2016)

DOI Bib HTML

@article{sannicolo2016spideroligo,
  title = {Inherently chiral spider-like oligothiophenes},
  author = {Sannicol{\`o}, F. and Mussini, P. R. and Benincori, T. and Martinazzo, R. and Arnaboldi, S. and Appoloni, G. and Panigati, M. and Procopio, E. Q. and Marino, V. and Cirilli, R. and Casolo, Simone and Kutner, W. and Noworyta, K. and Pietrzyk-Le, A. and Iskiero, Z. and Bartold, K.},
  journal = {Chemistry -- A European Journal},
  volume = {20},
  pages = {15298},
  year = {2016},
  doi = {10.1002/chem.201602666},
}

Hydrogen recombination and dimer formation on graphite from ab-initio molecular dynamics simulations

Simone Casolo, G. F. Tantardini, and R. Martinazzo

The Journal of Physical Chemistry A, 120 (27), 5032, (2016)

Invited article: part of the P. Casavecchia Festschrift special issue

DOI Bib HTML

@article{casolo2016h2graphite,
  title = {Hydrogen recombination and dimer formation on graphite from ab-initio molecular dynamics simulations},
  author = {Casolo, Simone and Tantardini, G. F. and Martinazzo, R.},
  journal = {The Journal of Physical Chemistry A},
  volume = {120},
  number = {27},
  pages = {5032},
  year = {2016},
  note = {Invited article: part of the P. Casavecchia Festschrift special issue},
  doi = {10.1021/acs.jpca.6b03211},
}

2014

Structure and stability of hydrogenated carbon vacancies in graphene

M. Casartelli, Simone Casolo, G. F. Tantardini, and 1 more author

Carbon, 77, 165, (2014)

DOI Bib HTML

@article{casartelli2014hgraphene,
  title = {Structure and stability of hydrogenated carbon vacancies in graphene},
  author = {Casartelli, M. and Casolo, Simone and Tantardini, G. F. and Martinazzo, R.},
  journal = {Carbon},
  volume = {77},
  pages = {165},
  year = {2014},
  doi = {10.1016/j.carbon.2014.05.023},
}

Oxygen non-stoichiometry in (Ca_2CoO_3)_0.62(CoO_2): a combined experimental and computational study

M. Schrade, Simone Casolo, P. J. Graham, and 5 more authors

The Journal of Physical Chemistry C, 118, 18899, (2014)

DOI Bib HTML

@article{schrade2014cacoo,
  title = {Oxygen non-stoichiometry in (Ca$_2$CoO$_3$)$_{0.62}$(CoO$_2$): a combined experimental and computational study},
  author = {Schrade, M. and Casolo, Simone and Graham, P. J. and Ulrich, C. and Li, S. and L{\o}vvik, O. M. and Finstad, T. G. and Norby, T.},
  journal = {The Journal of Physical Chemistry C},
  volume = {118},
  pages = {18899},
  year = {2014},
  doi = {10.1021/jp5054567},
}

Inherently Chiral Macrocyclic Oligothiophenes: Easily Accessible Electrosensitive Cavities with Outstanding Enantioselection Performances

F. Sannicolò, P. R. Mussini, T. Benincori, and 11 more authors

Chemistry – A European Journal, 20, 15298, (2014)

DOI Bib HTML

@article{sannicolo2014macrocycle,
  title = {Inherently Chiral Macrocyclic Oligothiophenes: Easily Accessible Electrosensitive Cavities with Outstanding Enantioselection Performances},
  author = {Sannicol{\`o}, F. and Mussini, P. R. and Benincori, T. and Cirilli, R. and Abbate, S. and Arnaboldi, S. and Casolo, Simone and Castiglioni, E. and Longhi, G. and Martinazzo, R. and Panigati, M. and Pappini, M. and Procopio, E. Q. and Rizzo, S.},
  journal = {Chemistry -- A European Journal},
  volume = {20},
  pages = {15298},
  year = {2014},
  doi = {10.1002/chem.201404077},
}

2013

Spin coupling around a carbon atom vacancy in graphene

M. Casartelli, Simone Casolo, G. F. Tantardini, and 1 more author

Physical Review B, 88, 195424, (2013)

DOI Bib HTML

@article{casartelli2013spingap,
  title = {Spin coupling around a carbon atom vacancy in graphene},
  author = {Casartelli, M. and Casolo, Simone and Tantardini, G. F. and Martinazzo, R.},
  journal = {Physical Review B},
  volume = {88},
  pages = {195424},
  year = {2013},
  doi = {10.1103/PhysRevB.88.195424},
}

Insights into H_2 formation in space from ab initio molecular dynamics

Simone Casolo, G. F. Tantardini, and R. Martinazzo

Proceedings of the National Academy of Sciences, 110, 6674, (2013)

DOI Bib HTML

@article{casolo2013pnas,
  title = {Insights into H$_2$ formation in space from ab initio molecular dynamics},
  author = {Casolo, Simone and Tantardini, G. F. and Martinazzo, R.},
  journal = {Proceedings of the National Academy of Sciences},
  volume = {110},
  pages = {6674},
  year = {2013},
  doi = {10.1073/pnas.1222374110},
}

On the complex structural picture of the ionic conductor Sr_6Ta_2O_11

N. Jalarvo, Simone Casolo, N. Aliouane, and 3 more authors

The Journal of Physical Chemistry C, 117, 9543, (2013)

DOI Bib HTML

@article{jalarvo2013sr6ta2o11,
  title = {On the complex structural picture of the ionic conductor Sr$_6$Ta$_2$O$_{11}$},
  author = {Jalarvo, N. and Casolo, Simone and Aliouane, N. and Wallacher, D. and L{\o}vvik, O. M. and Norby, T.},
  journal = {The Journal of Physical Chemistry C},
  volume = {117},
  pages = {9543},
  year = {2013},
  doi = {10.1021/jp400079a},
}

Surface temperature effects on dissociative chemisorption of H_2 on Cu(100)

A. Marashdeh, Simone Casolo, L. Sementa, and 2 more authors

The Journal of Physical Chemistry C, 117, 8851, (2013)

DOI Bib HTML

@article{marashdeh2013cu100,
  title = {Surface temperature effects on dissociative chemisorption of H$_2$ on Cu(100)},
  author = {Marashdeh, A. and Casolo, Simone and Sementa, L. and Zacharias, H. and Kroes, G.-J.},
  journal = {The Journal of Physical Chemistry C},
  volume = {117},
  pages = {8851},
  year = {2013},
  doi = {10.1021/jp4007892},
}

Hydrogen recombination on graphitic surfaces

R. Martinazzo, Simone Casolo, and L. Hornæker

In Dynamics of Gas-Surface Interactions: Atomic-level Understanding of Scattering Processes at Surfaces, 50, (2013)

Invited chapter

DOI Bib HTML

@incollection{martinazzo2013hydrogenchapter,
  title = {Hydrogen recombination on graphitic surfaces},
  author = {Martinazzo, R. and Casolo, Simone and Horn{\ae}ker, L.},
  booktitle = {Dynamics of Gas-Surface Interactions: Atomic-level Understanding of Scattering Processes at Surfaces},
  series = {Springer Series in Surface Sciences},
  volume = {50},
  publisher = {Springer},
  address = {Berlin, Heidelberg},
  year = {2013},
  editor = {Diez-Mui{\~n}o, Ricardo and Busnengo, H{\'e}ctor F.},
  note = {Invited chapter},
  doi = {10.1007/978-3-642-32955-5_7},
}

2012

Atomic-scale characterization of nitrogen-doped graphite: Effects of dopant nitrogen on the local electronic structure of the surrounding carbon atoms

T. Kondo, Simone Casolo, T. Shikano, and 7 more authors

Physical Review B, 86, 035436, (2012)

DOI Bib HTML

@article{kondo2012ndopedgraphite,
  title = {Atomic-scale characterization of nitrogen-doped graphite: Effects of dopant nitrogen on the local electronic structure of the surrounding carbon atoms},
  author = {Kondo, T. and Casolo, Simone and Shikano, T. and Sakurai, M. and Harada, Y. and Saito, M. and Oshima, M. and Trioni, M. I. and Tantardini, G. F. and Nakamura, J.},
  journal = {Physical Review B},
  volume = {86},
  pages = {035436},
  year = {2012},
  doi = {10.1103/PhysRevB.86.035436},
}

Theoretical analysis of oxygen vacancies in layered sodium cobaltate, Na_xCoO_2-δ

Simone Casolo, O. M. Løvvik, H. Fjeld, and 1 more author

Journal of Physics: Condensed Matter, 24, 475505, (2012)

DOI Bib HTML

@article{casolo2012naxcoo,
  title = {Theoretical analysis of oxygen vacancies in layered sodium cobaltate, Na$_x$CoO$_{2-\delta}$},
  author = {Casolo, Simone and L{\o}vvik, O. M. and Fjeld, H. and Norby, T.},
  journal = {Journal of Physics: Condensed Matter},
  volume = {24},
  pages = {475505},
  year = {2012},
  doi = {10.1088/0953-8984/24/47/475505},
}

Spin Coupling Around a Carbon Vacancy in Graphene

M. Casartelli, Simone Casolo, G. F. Tantardini, and 1 more author

In Carbon-Based Low Dimensional Materials – CARBOMAT Proceedings, (2012)

Bib

@inproceedings{casartelli2012carbomat,
  title = {Spin Coupling Around a Carbon Vacancy in Graphene},
  author = {Casartelli, M. and Casolo, Simone and Tantardini, G. F. and Martinazzo, R.},
  booktitle = {Carbon-Based Low Dimensional Materials -- CARBOMAT Proceedings},
  publisher = {CNR Publishing},
  year = {2012},
  editor = {Scalese, S. and La Magna, A.},
  isbn = {978-88-8080-124-5},
}

A New Wide Band Gap form of Hydrogenated Graphene

Simone Casolo, G. F. Tantardini, and R. Martinazzo

In Carbon Nanostructures, 2, 33, (2012)

Bib

@incollection{casolo2012widebandgap,
  title = {A New Wide Band Gap form of Hydrogenated Graphene},
  author = {Casolo, Simone and Tantardini, G. F. and Martinazzo, R.},
  booktitle = {Carbon Nanostructures},
  volume = {2},
  pages = {33},
  publisher = {Springer},
  year = {2012},
  editor = {Ottaviano, L. and Morandi, V.},
  isbn = {978-3-642-20643-6},
}

The Effect of Atomic Scale Defects on Graphene Electronic Structure

R. Martinazzo, Simone Casolo, and G. F. Tantardini

In Carbon Nanostructures, 2, 137, (2012)

Bib

@incollection{martinazzo2012graphenevol2,
  title = {The Effect of Atomic Scale Defects on Graphene Electronic Structure},
  author = {Martinazzo, R. and Casolo, Simone and Tantardini, G. F.},
  booktitle = {Carbon Nanostructures},
  volume = {2},
  pages = {137},
  publisher = {Springer},
  year = {2012},
  editor = {Ottaviano, L. and Morandi, V.},
  isbn = {978-3-642-20643-6},
}

2011

A few simple rules governing hydrogenation of graphene dots

M. Bonfanti, Simone Casolo, G. F. Tantardini, and 2 more authors

The Journal of Chemical Physics, 135, 164701, (2011)

DOI Bib HTML

@article{bonfanti2011hydrogenationdots,
  title = {A few simple rules governing hydrogenation of graphene dots},
  author = {Bonfanti, M. and Casolo, Simone and Tantardini, G. F. and Ponti, A. and Martinazzo, R.},
  journal = {The Journal of Chemical Physics},
  volume = {135},
  pages = {164701},
  year = {2011},
  doi = {10.1063/1.3656762},
}

Surface models and reaction barrier in Eley–Rideal formation of H_2 on graphitic surfaces

M. Bonfanti, Simone Casolo, G. F. Tantardini, and 1 more author

Physical Chemistry Chemical Physics, 13, 16680, (2011)

DOI Bib HTML

@article{bonfanti2011eregraphite,
  title = {Surface models and reaction barrier in Eley--Rideal formation of H$_2$ on graphitic surfaces},
  author = {Bonfanti, M. and Casolo, Simone and Tantardini, G. F. and Martinazzo, R.},
  journal = {Physical Chemistry Chemical Physics},
  volume = {13},
  pages = {16680},
  year = {2011},
  doi = {10.1039/c1cp21231e},
}

Band Engineering in Graphene with Superlattices of Substitutional Defects

Simone Casolo, R. Martinazzo, and G. F. Tantardini

The Journal of Physical Chemistry C, 115, 3250, (2011)

DOI Bib HTML

@article{casolo2011bandengineering,
  title = {Band Engineering in Graphene with Superlattices of Substitutional Defects},
  author = {Casolo, Simone and Martinazzo, R. and Tantardini, G. F.},
  journal = {The Journal of Physical Chemistry C},
  volume = {115},
  pages = {3250},
  year = {2011},
  doi = {10.1021/jp111168w},
}

The effect of atomic-scale defects and dopants on graphene electronic structure

R. Martinazzo, Simone Casolo, and G. F. Tantardini

In Physics and Applications of Graphene - Theory, (2011)

Bib HTML

@incollection{martinazzo2011grapheneintech,
  title = {The effect of atomic-scale defects and dopants on graphene electronic structure},
  author = {Martinazzo, R. and Casolo, Simone and Tantardini, G. F.},
  booktitle = {Physics and Applications of Graphene - Theory},
  publisher = {InTech},
  year = {2011},
  editor = {Mikhailov, Sergey},
  isbn = {978-953-307-152-7},
}

2010

Symmetry induced band gap opening in graphene

R. Martinazzo, Simone Casolo, and G. F. Tantardini

Physical Review B, 81, 245420, (2010)

DOI Bib HTML

@article{martinazzo2010symmetrygap,
  title = {Symmetry induced band gap opening in graphene},
  author = {Martinazzo, R. and Casolo, Simone and Tantardini, G. F.},
  journal = {Physical Review B},
  volume = {81},
  pages = {245420},
  year = {2010},
  doi = {10.1103/PhysRevB.81.245420},
}

Role of the self-interaction error in studying chemisorption on graphene from first-principles

Simone Casolo, E. Flage-Larsen, O. M. Løvvik, and 2 more authors

Physical Review B, 81, 205412, (2010)

DOI Bib HTML

@article{casolo2010siegraphene,
  title = {Role of the self-interaction error in studying chemisorption on graphene from first-principles},
  author = {Casolo, Simone and Flage-Larsen, E. and L{\o}vvik, O. M. and Darling, G. R. and Tantardini, G. F.},
  journal = {Physical Review B},
  volume = {81},
  pages = {205412},
  year = {2010},
  doi = {10.1103/PhysRevB.81.205412},
}

2009

Understanding adsorption of hydrogen atoms on graphene

Simone Casolo, O. M. Løvvik, R. Martinazzo, and 1 more author

The Journal of Chemical Physics, 130, 054704, (2009)

DOI Bib HTML

@article{casolo2009hgraphene,
  title = {Understanding adsorption of hydrogen atoms on graphene},
  author = {Casolo, Simone and L{\o}vvik, O. M. and Martinazzo, R. and Tantardini, G. F.},
  journal = {The Journal of Chemical Physics},
  volume = {130},
  pages = {054704},
  year = {2009},
  doi = {10.1063/1.3070238},
}

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

J. S. Hummelsøj and others

The Journal of Chemical Physics, 131, 014101, (2009)

DOI Bib HTML

@article{hummelsoj2009borohydrides,
  title = {Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project},
  author = {Hummels{\o}j, J. S. and others},
  journal = {The Journal of Chemical Physics},
  volume = {131},
  pages = {014101},
  year = {2009},
  doi = {10.1063/1.3129049},
}

Quantum Dynamics of the Eley-Rideal Hydrogen Formation Reaction on Graphite at Typical Interstellar Cloud Conditions

Simone Casolo, M. Bonfanti, R. Martinazzo, and 1 more author

The Journal of Physical Chemistry A, 113, 14545, (2009)

Invited article: part of the V. Aquilanti Festschrift special issue

DOI Bib HTML

@article{casolo2009eregraphite,
  title = {Quantum Dynamics of the Eley-Rideal Hydrogen Formation Reaction on Graphite at Typical Interstellar Cloud Conditions},
  author = {Casolo, Simone and Bonfanti, M. and Martinazzo, R. and Tantardini, G. F.},
  journal = {The Journal of Physical Chemistry A},
  volume = {113},
  pages = {14545},
  year = {2009},
  note = {Invited article: part of the V. Aquilanti Festschrift special issue},
  doi = {10.1021/jp9050678},
}