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

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (13)

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

PiNN: equivariant neural network suite for modelling electrochemical systems

Author(s): Jichen Li, Lisanne Knijff, Zhan-Yun Zhang, Linnéa Andersson, Chao Zhang
Published in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9626
Publisher: ACS
DOI: 10.26434/chemrxiv-2024-zfvrz

Electronic Response and Charge Inversion at Polarized Gold Electrode

Author(s): Linnéa Andersson, Michiel Sprik, Jürg Hutter, Chao Zhang
Published in: Angewandte Chemie International Edition, Issue 64, 2025, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202413614

Molecular picture of electric double layers with weakly adsorbed water

Author(s): Mei Jia, Junyi Wang, Qixiang Liu, Xiaohui Yang, Chao Zhang
Published in: Journal of Chemical Physics, 2024, ISSN 1089-7690
Publisher: AIP
DOI: 10.26434/chemrxiv-2024-bs1rr

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

Electrostatic Aspect of the Proton Reactivity in Concentrated Electrolyte Solutions

Author(s): Alicia van Hees, Chao Zhang
Published in: The Journal of Physical Chemistry Letters, Issue 15, 2024, Page(s) 12212-12217, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.4c02923

Surface Acidity of Basic Oxides: The Case Study of Solvated ZnO from Density Functional Theory‐Based Molecular Dynamics Simulations

Author(s): Aishwarya Sudhama, Chao Zhang
Published in: ChemElectroChem, Issue 12, 2025, ISSN 2196-0216
Publisher: Wiley
DOI: 10.1002/celc.202500121

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

Modeling of Nanomaterials for Supercapacitors: Beyond Carbon Electrodes

Author(s): Sheng Bi, Lisanne Knijff, Xiliang Lian, Alicia van Hees, Chao Zhang, Mathieu Salanne
Published in: ACS Nano, Issue 18, 2024, Page(s) 19931-19949, ISSN 1936-0851
Publisher: American Chemical Society
DOI: 10.1021/acsnano.4c01787

Mastering Proton Activities in Aqueous Batteries

Author(s): Leiting Zhang, Chao Zhang, Erik J. Berg
Published in: Advanced Materials, Issue 37, 2025, ISSN 0935-9648
Publisher: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202407852