Yu T - Search Results

1

Structural, Electronic, and Nonlinear Optical Properties of C₆₆H₄ and C₇₀Cl₆ Encapsulating Li and F Atoms.

Zhang Y, Zheng Z, Si Y, Sa B, Li H, Yu T, Wen C, Wu B. Zhang Y, et al. Among authors: yu t. ACS Omega. 2021 Jun 14;6(24):16234-16240. doi: 10.1021/acsomega.1c02364. eCollection 2021 Jun 22. ACS Omega. 2021. PMID: 34179667 Free PMC article.

2

Balanced design for the feasible super rocket fuels: A first-principle study on gauche CHN₇ and CHN₃.

Yu T, Lin M, Wu B, Wang J, Tsai CT. Yu T, et al. J Mol Graph Model. 2018 Sep;84:10-17. doi: 10.1016/j.jmgm.2018.05.004. Epub 2018 May 16. J Mol Graph Model. 2018. PMID: 29793214

3

Synthesis and Properties of Energetic Hydrazinium 5-Nitro-3-dinitromethyl-2H-pyrazole by Unexpected Isomerization of N-Nitropyrazole.

Zhang Y, Li Y, Yu T, Liu Y, Chen S, Ge Z, Sun C, Pang S. Zhang Y, et al. Among authors: yu t. ACS Omega. 2019 Nov 7;4(21):19011-19017. doi: 10.1021/acsomega.9b01910. eCollection 2019 Nov 19. ACS Omega. 2019. PMID: 31763523 Free PMC article.

4

Synthesis mechanism of dimethylhexane-1,6-dicarbamate from 1,6-hexamethylenediamine, urea and methanol: A molecular scale study based on density functional theory.

Yu T, Si Y, Zhou J, Liu M. Yu T, et al. J Mol Graph Model. 2023 Jan;118:108349. doi: 10.1016/j.jmgm.2022.108349. Epub 2022 Sep 29. J Mol Graph Model. 2023. PMID: 36198249

5

Computational mining of endohedral C₇₀ electrides: tri-metal alkali and alkaline-earth encapsulation.

Sa B, Yang Z, Zhang Y, Si Y, Li H, Zhu C, Wen C, Wu B, Yu T. Sa B, et al. Among authors: yu t. Dalton Trans. 2022 Nov 15;51(44):16836-16844. doi: 10.1039/d2dt02919g. Dalton Trans. 2022. PMID: 36314468

6

Catalytic isomerization of glucose to fructose over organic ligands: a DFT study.

Yu T, Feng D, Zhou J, Si Y, Liu M. Yu T, et al. J Mol Model. 2022 Dec 31;29(1):30. doi: 10.1007/s00894-022-05439-7. J Mol Model. 2022. PMID: 36585991

7

Novel Random Forest Ensemble Modeling Strategy Combined with Quantitative Structure-Property Relationship for Density Prediction of Energetic Materials.

Li M, Lai W, Li R, Zhou J, Liu Y, Yu T, Zhang T, Tang H, Li H. Li M, et al. Among authors: yu t. ACS Omega. 2023 Jan 4;8(2):2752-2759. doi: 10.1021/acsomega.2c07436. eCollection 2023 Jan 17. ACS Omega. 2023. PMID: 36687054 Free PMC article.

8

Molecule Empowerment and Crystal Desensitization: A Multilevel Structure-Property Analysis toward Designing High-Energy Low-Sensitivity Layered Energetic Materials.

He X, Chen C, Zhang Z, Yu T, Wen L, Cao Y, Liu Y. He X, et al. Among authors: yu t. ACS Appl Mater Interfaces. 2024 Sep 11;16(36):47429-47442. doi: 10.1021/acsami.4c07344. Epub 2024 Aug 30. ACS Appl Mater Interfaces. 2024. PMID: 39214567

9

Structural Rearrangement of Energetic Materials under an External Electric Field: A Case Study of Nitromethane.

Liu Y, Ma Y, Yu T, Lai W, Guo W, Ge Z, Ma Z. Liu Y, et al. Among authors: yu t. J Phys Chem A. 2018 Mar 1;122(8):2129-2134. doi: 10.1021/acs.jpca.7b11097. Epub 2018 Feb 21. J Phys Chem A. 2018. PMID: 29437398

10

Accelerating Molecular Design of Cage Energetic Materials with Zero Oxygen Balance through Large-Scale Database Search.

Wen L, Yu T, Lai W, Shi J, Liu M, Liu Y, Wang B. Wen L, et al. Among authors: yu t. J Phys Chem Lett. 2021 Dec 2;12(47):11591-11597. doi: 10.1021/acs.jpclett.1c03728. Epub 2021 Nov 23. J Phys Chem Lett. 2021. PMID: 34812642

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