Deep multi-scale modelling of electrified metal oxide nanostructures

Project Information

DeepProton

Grant agreement ID: 949012

DOI 10.3030/949012

EC signature date 1 September 2020

Start date 1 January 2021

End date 30 September 2026

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost € 1 400 600,00

EU contribution € 1 400 600,00

Coordinated by

UPPSALA UNIVERSITET
Sweden

Publications

Peer reviewed articles (6)

Machine learning inference of molecular dipole moment in liquid water

Author(s): Lisanne Knijff, Chao Zhang
Published in: Machine Learning: Science and Technology, Issue 2/3, 2021, Page(s) 03LT03, ISSN 2632-2153
Publisher: IOP
DOI: 10.1088/2632-2153/ac0123

2023 Roadmap on molecular modelling of electrochemical energy materials

Author(s): Chao Zhang, Jun Cheng, Yiming Chen, Maria Chan, Qiong Cai, Rodrigo P Carvalho, Cleber F N Marchiori, Daniel Brandell, C Moyses Araujo, Ming Chen, Xiangyu Ji, Guang Feng, Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne, Toshihiko Mandai, Tomooki Hosaka, Mirna Alhanash, Patrik Johansson, Yun-Ze Qiu, Hai Xiao, Michael Eikerling, Ryosuke Jinnouchi, Marko M Melander, Georg Kastlunger, Assil Bou
Published in: Journal of Physics: Energy, 2023, ISSN 2515-7655
Publisher: IOP Publishing
DOI: 10.1088/2515-7655/acfe9b

Origin of Asymmetric Electric Double Layers at Electrified Oxide/Electrolyte Interfaces

Author(s): Mei Jia, Chao Zhang, Jun Cheng
Published in: The Journal of Physical Chemistry Letters, Issue 12/19, 2021, Page(s) 4616-4622, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.1c00775

Molecular dynamics simulations of metal-electrolyte interfaces under potential control

Author(s): Linnéa Andersson, Chao Zhang
Published in: Current Opinion in Electrochemistry, 2023, ISSN 2451-9103
Publisher: Elsevier
DOI: 10.1016/j.coelec.2023.101407

Finite-field coupling via learning the charge response kernel

Author(s): Yunqi Shao, Linnéa Andersson, Lisanne Knijff, Chao Zhang
Published in: Electronic Structure, Issue 4, 2022, Page(s) 014012, ISSN 2516-1075
Publisher: IOP
DOI: 10.1088/2516-1075/ac59ca

PiNNwall: Heterogeneous Electrode Models from Integrating Machine Learning and Atomistic Simulation

Author(s): Thomas Dufils, Lisanne Knijff, Yunqi Shao, and Chao Zhang
Published in: Journal of Chemical Theory and Computation, Issue 19/15, 2023, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00359