Evidence map›Paper›PMID 40969339›Full record

ReviewACS energy letters2025

The Intricacies of Computational Electrochemistry.

Nitish Govindarajan, Georg Kastlunger, Joseph A Gauthier, Jun Cheng, Ivo Filot, Arthur Hagopian, Heine Anton Hansen, Jun Huang, Piotr M Kowalski, Jinwen Liu and 13 more

Abstract readReview
PubMed Full text at PMC Publisher
In one paragraph

Review in ACS energy letters, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.

0numbers the graph read from it
0cells of the map it votes in
6citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

6 citing papers in PubMed.

  1. Review
  2. Article
  3. Review
  4. Review
  5. Review
  6. Review
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

23 authors.

Nitish GovindarajanSchool of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University, 21 Nanyang Link, Singapore, 637371 Singapore.ORCID https://orcid.org/0000-0003-3227-5183
Georg KastlungerCatalysis Theory Center, Department of Physics, Technical University of Denmark (DTU), 2800 Kgs. Lyngby, Denmark.ORCID https://orcid.org/0000-0002-3767-8734
Joseph A GauthierDepartment of Chemical Engineering, Texas Tech University, Lubbock, Texas 79409, United States.ORCID https://orcid.org/0000-0001-9542-0988
Jun ChengState Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.ORCID https://orcid.org/0000-0001-6971-0797
Ivo FilotLaboratory of Inorganic Materials and Catalysis, Department of Chemistry and Chemical Engineering, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands.ORCID https://orcid.org/0000-0003-1403-8379
Arthur HagopianLeiden Institute of Chemistry, Leiden University, PO Box 9502, 2300RA Leiden, The Netherlands.
Heine Anton HansenDepartment of Energy Conversion and Storage, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark.ORCID https://orcid.org/0000-0001-7551-9470
Jun HuangForschungszentrum Jülich GmbH, Institute of Energy Technologies, Theory and Computation of Energy Materials (IET-3), 52425 Jülich, Germany.ORCID https://orcid.org/0000-0002-1668-5361
Piotr M KowalskiForschungszentrum Jülich GmbH, Institute of Energy Technologies, Theory and Computation of Energy Materials (IET-3), 52425 Jülich, Germany.ORCID https://orcid.org/0000-0001-6604-3458
Jinwen LiuLeiden Institute of Chemistry, Leiden University, PO Box 9502, 2300RA Leiden, The Netherlands.
Juan M LombardiFritz-Haber-Institut der Max-Planck-Gesellschaft. Faradayweg 4-6, 14195 Berlin, Germany.
Mikael MaraschinDepartment of Chemical Engineering, Texas Tech University, Lubbock, Texas 79409, United States.
Andrew PetersonSchool of Engineering, Brown University, Hope Street, Providence, Rhode Island 02912, United States.ORCID https://orcid.org/0000-0003-2855-9482
Hemanth S PillaiFritz-Haber-Institut der Max-Planck-Gesellschaft. Faradayweg 4-6, 14195 Berlin, Germany.
Hector PratsDepartment of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, U.K.ORCID https://orcid.org/0000-0003-4991-253X
Conor J PriceForschungszentrum Jülich GmbH, Institute of Energy Technologies, Theory and Computation of Energy Materials (IET-3), 52425 Jülich, Germany.ORCID https://orcid.org/0000-0002-1430-3294
René van RoijInstitute for Theoretical Physics, Utrecht University, Princetonplein 5, Utrecht 3584 CC, The Netherlands.
Jan RossmeislCenter for High Entropy Alloy Catalysis, Department of Chemistry, University of Copenhagen, Copenhagen DK-2100, Denmark.ORCID https://orcid.org/0000-0001-7749-6567
Ranga Rohit SeemakurthiInstitute of Chemical Research of Catalonia (ICIQ-CERCA), The Barcelona Institute of Science and Technology, Av. Països Catalans 16, Tarragona 43007 Spain.ORCID https://orcid.org/0000-0001-8523-4129
Seung-Jae ShinSchool of Energy and Chemical Engineering, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, Republic of Korea.ORCID https://orcid.org/0000-0002-5530-4453
Audrey SmithSchool of Engineering, Brown University, Hope Street, Providence, Rhode Island 02912, United States.
Jia-Xin ZhuState Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.ORCID https://orcid.org/0000-0002-3471-4728
Katharina Doblhoff-DierLeiden Institute of Chemistry, Leiden University, PO Box 9502, 2300RA Leiden, The Netherlands.ORCID https://orcid.org/0000-0002-5981-9438

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Computational electrochemistry is hardanybody who has ever tried will know. We argue that the reasons for its complexity lie not only in the multiscale nature of electrochemical processes but also in the rapid, ongoing method development in the field. This has resulted in a lack of clear guidelines and many open discussions in the community. These issues were also the topic of a recent Lorentz Center workshop, the key take-away messages of which are highlighted in this Perspective. In particular, we discuss why the choice between constant potential and constant charge simulations is less trivial than it may seem, why interpreting electrochemical reaction free energy diagrams can be challenging, why the Poisson-Nernst-Planck equation is not all there is, and why we desperately need more benchmarking in the field.

Identifiers

PMID40969339
PMCPMC12442096

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.