Su NQ - Search Results

1

Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations.

Yao YF, Su NQ. Yao YF, et al. Among authors: su nq. J Phys Chem A. 2024 Sep 12;128(36):7669-7679. doi: 10.1021/acs.jpca.4c02182. Epub 2024 Aug 29. J Phys Chem A. 2024. PMID: 39207020

2

Development of New Density Functional Approximations.

Su NQ, Xu X. Su NQ, et al. Annu Rev Phys Chem. 2017 May 5;68:155-182. doi: 10.1146/annurev-physchem-052516-044835. Epub 2017 Feb 22. Annu Rev Phys Chem. 2017. PMID: 28226221

3

Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G₀ W₀ Approximation.

Jin Y, Su NQ, Yang W. Jin Y, et al. Among authors: su nq. J Phys Chem Lett. 2019 Feb 7;10(3):447-452. doi: 10.1021/acs.jpclett.8b03337. Epub 2019 Jan 16. J Phys Chem Lett. 2019. PMID: 30609900

4

Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory.

Su NQ, Xu X. Su NQ, et al. J Phys Chem Lett. 2019 Jun 6;10(11):2692-2699. doi: 10.1021/acs.jpclett.9b01052. Epub 2019 May 10. J Phys Chem Lett. 2019. PMID: 31059262

5

The Role of Range-Separated Correlation in Long-Range Corrected Hybrid Functionals.

Ai W, Fang WH, Su NQ. Ai W, et al. Among authors: su nq. J Phys Chem Lett. 2021 Feb 4;12(4):1207-1213. doi: 10.1021/acs.jpclett.0c03621. Epub 2021 Jan 22. J Phys Chem Lett. 2021. PMID: 33482068

6

Handling Ensemble N-Representability Constraint in Explicit-by-Implicit Manner.

Yao YF, Fang WH, Su NQ. Yao YF, et al. Among authors: su nq. J Phys Chem Lett. 2021 Jul 29;12(29):6788-6793. doi: 10.1021/acs.jpclett.1c01835. Epub 2021 Jul 16. J Phys Chem Lett. 2021. PMID: 34270236

7

Functional-Based Description of Electronic Dynamic and Strong Correlation: Old Issues and New Insights.

Ai W, Fang WH, Su NQ. Ai W, et al. Among authors: su nq. J Phys Chem Lett. 2022 Feb 24;13(7):1744-1751. doi: 10.1021/acs.jpclett.2c00084. Epub 2022 Feb 14. J Phys Chem Lett. 2022. PMID: 35157451

8

Explicit-by-Implicit Treatment of Natural Orbital Occupations Using First- and Second-Order Optimization Algorithms: A Comparative Study.

Yao YF, Zhang Z, Fang WH, Su NQ. Yao YF, et al. Among authors: su nq. J Phys Chem A. 2022 Aug 25;126(33):5654-5662. doi: 10.1021/acs.jpca.2c02345. Epub 2022 Aug 11. J Phys Chem A. 2022. PMID: 35950981

9

The Role of Self-Catalysis Induced by Co Doping in Nonaqueous Li-O₂ Batteries.

Xiong L, Su NQ, Fang WH. Xiong L, et al. Among authors: su nq. J Phys Chem Lett. 2023 Aug 24;14(33):7526-7540. doi: 10.1021/acs.jpclett.3c02041. Epub 2023 Aug 16. J Phys Chem Lett. 2023. PMID: 37584649

10

Localized orbital scaling correction for periodic systems.

Mahler A, Williams J, Su NQ, Yang W. Mahler A, et al. Among authors: su nq. Phys Rev B. 2022 Jul 15;106(3):035147. doi: 10.1103/physrevb.106.035147. Epub 2022 Jul 28. Phys Rev B. 2022. PMID: 37727592 Free PMC article.

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