# 2023 Roadmap on molecular modelling of electrochemical energy materials

https://mdr.nims.go.jp/datasets/1c6feb89-9e1a-4328-8af7-cc8cac9f82fb

## File

- [74_Roadmap_J Phys Energy 2023_Roadmap on molecular modelling of electrochemical energy materials.pdf](https://mdr.nims.go.jp/filesets/8f6aba6f-4d1f-45f6-aa99-e0ac3672db2d/download) ([Detail](https://mdr.nims.go.jp/filesets/8f6aba6f-4d1f-45f6-aa99-e0ac3672db2d.md))

## Id

1c6feb89-9e1a-4328-8af7-cc8cac9f82fb

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2023-12-18T01:48:38.916687Z

## Updated at

2024-03-21T15:53:39.294349Z

## Published at

2024-03-05T07:30:28.546762Z

## Doi



## First published url

https://doi.org/10.1088/2515-7655/acfe9b

## Date published

2023-10-01

## Recorded date published

2023-10-1

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: 2023 Roadmap on molecular modelling of electrochemical energy materials
  title_type: original
  lang: en

## Description

- description: Overall, this roadmap originating from 20 groups in 11 countries serves
    as a gateway for both the experts and the beginners to have a quick overview of
    the current status and corresponding challenges in molecular modelling of electrochemical
    energy materials for batteries, supercapacitors, CO2RR, and fuel cell applications.
    It is not intended to be a comprehensive review, rather they are opinions of leading
    experts in their respective domains. Therefore, topics such as solid electrolytes
    (both ceramic and polymer), descriptor engineering of electrocatalysts and their
    ML discovery, are not included in this collection and can be found elsewhere.
  description_type: abstract
  lang: eng

## Creator

- name: Chao Zhang
  role: author
- name: Jun Cheng
  role: author
- name: Yiming Chen
  role: author
- name: Maria K Y Chan
  role: author
- name: Qiong Cai
  role: author
- name: Rodrigo P Carvalho
  role: author
- name: Cleber F N Marchiori
  role: author
- name: Daniel Brandell
  role: author
- name: C Moyses Araujo
  role: author
- name: Ming Chen
  role: author
- name: Xiangyu Ji
  role: author
- name: Guang Feng
  role: author
- name: Kateryna Goloviznina
  role: author
- name: Alessandra Serva
  role: author
- name: Mathieu Salanne
  role: author
- name: Toshihiko Mandai
  role: author
  orcid: https://orcid.org/0000-0002-2403-7794
  organization: National Institute for Materials Science (NIMS)
- name: Tomooki Hosaka
  role: author
- name: Mirna Alhanash
  role: author
- name: Patrik Johansson
  role: author
- name: Yun-Ze Qiu
  role: author
- name: Hai Xiao
  role: author
- name: Michael Eikerling
  role: author
- name: Ryosuke Jinnouchi
  role: author
- name: Marko M Melander
  role: author
- name: Georg Kastlunger
  role: author
- name: Assil Bouzid
  role: author
- name: Alfredo Pasquarello
  role: author
- name: Seung-Jae Shin
  role: author
- name: Minho M Kim
  role: author
- name: Hyungjun Kim
  role: author
- name: Kathleen Schwarz
  role: author
- name: Ravishankar Sundararaman
  role: author

## Contact agent



## Publisher

organization: IOP Publishing

## Managing organization



## Keyword

- subject: electrochemical interfaces
  schema: not_defined
- subject: density-functional theory
  schema: not_defined
- subject: molecular dynamics simulation
  schema: not_defined
- subject: electrochemical energy storage
  schema: not_defined
- subject: machine learning
  schema: not_defined
- subject: electrocatalysis
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of Physics-Energy
  issn: '25157655'
  volume: '5'
  issue: '4'
  start_page: 41501
  end_page: 41501

## Conference



## Related item



## Funding

- identifier: JP21K05263
  funder_name: JSPS
  description: リチウムおよびナトリウム系電解質の電気化学安定性を支配する制御因子の究明
- identifier: JPMJPF2016
  funder_name: JST
  description: 先進蓄電池研究開発拠点

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## Fileset

- id: 8f6aba6f-4d1f-45f6-aa99-e0ac3672db2d
  filename: 74_Roadmap_J Phys Energy 2023_Roadmap on molecular modelling of electrochemical
    energy materials.pdf
  content_type: application/pdf
  size: 4690386
  md5: 9931ea42c4b791d85b5a991bf4fdcd13

## Thumbnail

fileset_id: 8f6aba6f-4d1f-45f6-aa99-e0ac3672db2d
filename: 74_Roadmap_J Phys Energy 2023_Roadmap on molecular modelling of electrochemical
  energy materials.pdf