Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe 2+ /Fe 3+ Redox Reaction**-Reference-Cited by-同舟云学术

Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe ²⁺ /Fe ³⁺ Redox Reaction**

Published:2022-11-02 Issue:3 Volume:24 Page:
ISSN:1439-4235
Container-title:ChemPhysChem
language:en
Short-container-title:ChemPhysChem

Author:

Mandal Sagarmoy¹²³,Kar Ritama¹,Meyer Bernd²³,Nair Nisanth N.¹^ORCID

Affiliation:

1. Department of Chemistry Indian Institute of Technology Kanpur (IITK) 208016 Kanpur India

2. Interdisciplinary Center for Molecular Materials and Computer Chemistry Center Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) Nägelsbachstr. 25 91052 Erlangen Germany

3. Erlangen National High Performance Computing Center (NHR@FAU) Friedrich-Alexander-Universität Erlangen-Nürnberg Martensstr. 1 91058 Erlangen Germany

Funder

Indian Institute of Technology Kanpur

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.202200617

Reference108 articles.

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2. Molecular model for aqueous ferrous–ferric electron transfer

3. Role of nuclear tunneling in aqueous ferrous–ferric electron transfer