Search for active and inactive ion insertion sites in organic crystalline materials

Chemical Science 2026 Open access

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Authors: Harshan Reddy Gopidi, Alae Eddine Lakraychi, Abhishek A. Panchal, Yiming Chen, Venkata Surya Chaitanya Kolluru, Jiaqi Wang, Ying Chen, Jue Liu, Kamila Magdalena Wiaderek, Maria K. Y. Chan, Yan Hong Yao, Pieremanuele Canepa
DOI: 10.1039/d5sc07602a
Cited by: 1
References: 115

Abstract

NDC), an organic electrode material, highlighting the importance of inserting all ions simultaneously, as in the SIIE workflow. These algorithms are also integrated with off-the-shelf machine learning potentials, yielding promising results comparable to first-principles findings.

Fields of Study & Subjects

Advanced Battery Materials and Technologies Ionic liquids properties and applications Crystallography and molecular interactions

Publication details

Journal / source
Chemical Science
Publisher
Royal Society of Chemistry (RSC)
Volume
17
Issue
11
Pages
5404–5415
Publication date
1 January 2026
Language
EN