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Density funtional theory

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2 results in Keywords: Density funtional theory

Materials Science

Structural deformation and mechanical response of CrS2, CrSe2 and Janus CrSSe

Shambhu Bhandari Sharma, Ramesh Paudel, Rajendra Adhikari, Gopi Chandra Kaphle, Durga Paudyal

Version 1 posted 13 September 2021

834

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Theoretical and Computational Chemistry

Density-based Reactivity Theory Applied to Excited States

Shubin Liu, Xiaoyan An, Wenbiao Zhang, Xin He, Meng Li, CHunying Rong

Version 1 posted 17 November 2023

164

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