| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 |
| adf:paperofdftb [2023/06/22 09:44] – [精选案例] liu.jun | adf:paperofdftb [2024/03/15 22:43] (当前版本) – [其他案例] liu.jun |
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| <WRAP group> | <WRAP group> |
| <WRAP half column> | <WRAP half column> |
| * Installing a molecular truss beam stabilizes MOF structures,npj Computational Materials volume 8, Article number: 117 (2022) | * 用于光催化氧化水的人工碳酸酐酶钌酶, ACS Catal. 2024, 14, XXX, 4277–4289, DOI: [[https://pubs.acs.org/doi/full/10.1021/acscatal.3c05183|10.1021/acscatal.3c05183]] |
| * [[https://www.nature.com/articles/s41467-022-31523-w|用于高性能渗透能转换的阳离子选择性二维聚亚胺膜(Nat. Comm. 2022)]] | * 有限温度下无PGM电催化剂C/N动力学稳定性描述符的原子尺度建模, [[https://www.sciencedirect.com/science/article/abs/pii/S0926337323008019|Applied Catalysis B: Environmental, 2023, DOI: 10.1016/j.apcatb.2023.123158]] |
| * [[https://www.nature.com/articles/s41467-022-31688-4|叠层二维聚合物薄膜近原子分辨率成像的最佳加速电压(Nat. Comm. 2022)]] | * Installing a molecular truss beam stabilizes MOF structures,[[https://www.nature.com/articles/s41524-022-00799-3|npj Computational Materials volume 8, Article number: 117 (2022)]] |
| * [[https://www.fermitech.com.cn/news/cosmorshighlight202201|光化学电池染料氧化还原电位的自动评估(Phys. Chem. Chem. Phys. 2022)]] | * 用于高性能渗透能转换的阳离子选择性二维聚亚胺膜[[https://www.nature.com/articles/s41467-022-31523-w|(Nat. Comm. 2022)]] |
| | * 叠层二维聚合物薄膜近原子分辨率成像的最佳加速电压[[https://www.nature.com/articles/s41467-022-31688-4|(Nat. Comm. 2022)]] |
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| </WRAP> | </WRAP> |
| <WRAP half column> | <WRAP half column> |
| * [[https://www.fermitech.com.cn/uncategorized/dftbhighlight202101|卤化物钙钛矿：高效准确的DFTB模拟( J. Chem. Inf. Model 2021)]] | * 光化学电池染料氧化还原电位的自动评估[[https://www.fermitech.com.cn/news/cosmorshighlight202201|(Phys. Chem. Chem. Phys. 2022)]] |
| | * 卤化物钙钛矿：高效准确的DFTB模拟[[https://www.fermitech.com.cn/uncategorized/dftbhighlight202101|(J. Chem. Inf. Model 2021)]] |
| * [[https://arxiv.org/ftp/arxiv/papers/2104/2104.01738.pdf|用扩展密度泛函紧束缚有效计算金属卤化物钙钛矿性质：GFN1-xTB方法(arxiv.org 2021)]] | * 用扩展密度泛函紧束缚有效计算金属卤化物钙钛矿性质：GFN1-xTB方法[[https://arxiv.org/ftp/arxiv/papers/2104/2104.01738.pdf|(arxiv.org 2021)]] |
| * [[https://pubs.rsc.org/en/content/articlehtml/2020/sc/d0sc02485f|振动圆二色谱法研究机械平面手性轮烷的手性表达(Chem. Sci., 2020)]] | * 振动圆二色谱法研究机械平面手性轮烷的手性表达[[https://pubs.rsc.org/en/content/articlehtml/2020/sc/d0sc02485f|(Chem. Sci., 2020)]] |
| * [[adf:dftbhighlight2020|全溶剂化染料敏化光阳极中光诱导电子注入DFTB-MD研究(J. Phys. Chem. C 2020)]] | * 全溶剂化染料敏化光阳极中光诱导电子注入DFTB-MD研究[[adf:dftbhighlight2020|(J. Phys. Chem. C 2020)]] |
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| </WRAP> | </WRAP> |
| </WRAP> | </WRAP> |
| =====其他案例===== | =====其他案例===== |
| | ====2024==== |
| | - B4C3作为锂离子电池电位电极材料的应用前景, Materials Science in Semiconductor Processing, Volume 176, 15 June 2024, 108320, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S1369800124002166|10.1016/j.mssp.2024.108320]] |
| | - Al2CO双层阳极材料在镁离子电池中的电位解析及对锂离子电池的不适用性, Journal of Alloys and Compounds, 2024, Volume 981, 25 April 2024, 173697, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0925838824002834|10.1016/j.jallcom.2024.173697]] |
| | - 钯修饰石墨烯惰性气体传感电子输运机理的第一性原理研究, Opt Quant Electron, 2024, 56, 392, DOI:[[https://link.springer.com/article/10.1007/s11082-023-05934-y|10.1007/s11082-023-05934-y]] |
| | ====更早==== |
| | - 关于金刚石∑5(100)晶界氢离解的设想, Diamond and Related Materials, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0925963523005472|10.1016/j.diamond.2023.110222]] |
| - [[https://krex.k-state.edu/bitstream/handle/2097/43286/ZhenLiu2023.pdf|【国内博士论文】]]模拟吸收光谱法研究纳米粒子-纳米粒子相互作用和光物质相互作用 | - [[https://krex.k-state.edu/bitstream/handle/2097/43286/ZhenLiu2023.pdf|【国内博士论文】]]模拟吸收光谱法研究纳米粒子-纳米粒子相互作用和光物质相互作用 |
| - [[https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27016|Atomistic simulations of Σ3 [110](111) grain boundary in diamond: Structure, stability, and properties(INT J QUANTUM CHEM 2022)]] | - Atomistic simulations of Σ3 [110](111) grain boundary in diamond: Structure, stability, and properties[[https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27016|(INT J QUANTUM CHEM 2022)]] |
| - [[https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp01042a|饱和和不饱和 C6 烃与亲电阴离子 [B12Br11]- 的结合：系统机理研究(DFTB-MD)(Phys.Chem.Chem.Phys. 2022)]] | - 饱和和不饱和 C6 烃与亲电阴离子 [B12Br11]- 的结合：系统机理研究(DFTB-MD)[[https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp01042a|(Phys.Chem.Chem.Phys. 2022)]] |
| - [[https://www.sciencedirect.com/science/article/pii/S0009261422000574|基于2019冠状病毒疾病的希夫碱键序研究及基于COD的19分子活性理论研究：基于DFT和分子对接分析的分子动力学(Chem. Phys. Lett. 2022)]] | - 基于2019冠状病毒疾病的希夫碱键序研究及基于COD的19分子活性理论研究：基于DFT和分子对接分析的分子动力学[[https://www.sciencedirect.com/science/article/pii/S0009261422000574|(Chem. Phys. Lett. 2022)]] |
| - [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26721|Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN-xTB and density functional theory(J. Comput. Chem. 2021)]] | - Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN-xTB and density functional theory[[https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26721|(J. Comput. Chem. 2021)]] |
| - [[https://arxiv.org/ftp/arxiv/papers/2104/2104.01738.pdf|用扩展密度泛函紧束缚有效计算金属卤化物钙钛矿性质：GFN1-xTB方法(arxiv.org 2021)]] | - 用扩展密度泛函紧束缚有效计算金属卤化物钙钛矿性质：GFN1-xTB方法[[https://arxiv.org/ftp/arxiv/papers/2104/2104.01738.pdf|(arxiv.org 2021)]] |
| - [[https://pubs.rsc.org/en/content/articlehtml/2020/sc/d0sc02485f|振动圆二色谱法研究机械平面手性轮烷的手性表达(Chem. Sci., 2020)]] | - 振动圆二色谱法研究机械平面手性轮烷的手性表达[[https://pubs.rsc.org/en/content/articlehtml/2020/sc/d0sc02485f|(Chem. Sci., 2020)]] |
| - [[https://pubs.acs.org/doi/full/10.1021/acs.jpcc.0c09551|全溶剂化染料敏化光阳极中光诱导电子注入DFTB-MD研究(J. Phys. Chem. C 2020)]] | - 全溶剂化染料敏化光阳极中光诱导电子注入DFTB-MD研究[[https://pubs.acs.org/doi/full/10.1021/acs.jpcc.0c09551|(J. Phys. Chem. C 2020)]] |
| - [[https://aip.scitation.org/doi/full/10.1063/5.0025672|纳米银颗粒均二聚体和异二聚体光学性质的TD-DFTB研究(J. Chem. Phys. 2020)]] | - 纳米银颗粒均二聚体和异二聚体光学性质的TD-DFTB研究[[https://aip.scitation.org/doi/full/10.1063/5.0025672|(J. Chem. Phys. 2020)]] |
| - [[https://link.springer.com/article/10.1007/s00894-020-04484-4|纳米团簇结构全局优化的半经验和DFTB方法的可靠性(Journal of Molecular Modeling 2020)]] | - 纳米团簇结构全局优化的半经验和DFTB方法的可靠性[[https://link.springer.com/article/10.1007/s00894-020-04484-4|(Journal of Molecular Modeling 2020)]] |
