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6 results in Keywords: electronic structure

Theoretical and Computational Chemistry

Double Aromaticity of Franck-Condon Excited States of Cyclo[16]carbon

Yang Wu, Xiufen Yan, Zeyu Liu, Tian Lu

Version 1 posted 15 November 2023

382

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Physical Chemistry

Ultra-strong through-space conjugation enabled by robust molecular skeleton and flexible aggregate

Qingyang Xu, Jianyu Zhang, Jing Zhi Sun, Haoke Zhang, Ben Zhong Tang

Version 1 posted 03 November 2023

333

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Inorganic Chemistry

The Role of Inverted Ligand Field in the Electronic Structure and Reactivity of Octahedral Formal Platinum (IV) Complexes

Andrea Ienco, Francesco Ruffo, Gabriele Manca

Version 1 posted 22 May 2023

169

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Materials Chemistry

Ultra-stable metallic freestanding multilayer borophene with elevated work function

Bing Zheng, Jing He, Ying Xie, Yin-yin Qian, Jiao Zhang, Zhe Wang, Yi-nan Tang, Li-ying Cui, Yin-mei Wu, Lin Yang, Hai-tao Yu

Version 1 posted 10 August 2022

296

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1

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Theoretical and Computational Chemistry

Cherry-picking resolvents: Recovering the valence contribution in X-ray two-photon absorption within the core--valence-separated equation-of-motion coupled-cluster response theory

Josefine Andersen, Kaushik Nanda, Anna Krylov, Sonia Coriani

Version 1 posted 30 May 2022

153

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Theoretical and Computational Chemistry

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

Vale Cofer-Shabica, Maximilian Menger, Qi Ou, Yihan Shao, Joseph Subotnik, Shirin Faraji

Version 1 posted 02 March 2022

187

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1

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