| 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:paperofband [2024/03/17 19:45] – [2023] liu.jun | adf:paperofband [2024/05/13 19:37] (当前版本) – [精选案例] liu.jun |
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| - 不依赖于赝势，计算元素周期表中所有元素 | - 不依赖于赝势，计算元素周期表中所有元素 |
| =====精选案例===== | =====精选案例===== |
| | |
| | <WRAP group> |
| | <WRAP half column> |
| | ====2024==== |
| | - 二维Sc2N-MXene储氢能力的DFT研究, International Journal of Hydrogen Energy, Volume 69, 5 June 2024, Pages 740-748, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0360319924017786|10.1016/j.ijhydene.2024.05.091]] |
| | - [[https://link.springer.com/book/10.1007/978-981-99-6299-0|《Layeredness in Materials, Layeredness in Materials Characteristics, Strategies and Applications》]] |
| | - Fe和Mn催化六方氮化硼储氢应用的计算研究, International Journal of Hydrogen Energy, Volume 65, 2 May 2024, Pages 727-739, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0360319924011911|10.1016/j.ijhydene.2024.03.335]] |
| | - 【南京大学陆海鸣教授课题组】[[https://www.fermitech.com.cn/ams/ams_application/bandhighlight20240410/|LaFe$_{11.5-x}$Mn$_x$Si$_{1.5}$化合物中Mn掺杂引起磁变化的起源]], Scripta Materialia, 2024, 247, 116114, DOI: [[https://linkinghub.elsevier.com/retrieve/pii/S1359646224001507|10.1016/j.scriptamat.2024.116114]] |
| | - 溶液时效促进阳离子/卤化物钙钛矿混合物中六角多晶型形成, Chem. Mater., 2024, DOI: [[https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.3c02694|10.1021/acs.chemmater.3c02694]] |
| - 二维富碳碳化钛（TiC3）作为钾离子电池大容量阳极, Appl. Surf. Sci., 2024, Volume 659, 30 June 2024, 159879, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0169433224005920|10.1016/j.apsusc.2024.159879]] | - 二维富碳碳化钛（TiC3）作为钾离子电池大容量阳极, Appl. Surf. Sci., 2024, Volume 659, 30 June 2024, 159879, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0169433224005920|10.1016/j.apsusc.2024.159879]] |
| - [[https://www.fermitech.com.cn/news/bandhighlight202401/|Mn掺杂MoS2纳米片改善析氢性能的DFT QTAIM分析]], Materials Today Comm.,2024, 38, 107786 | - [[https://www.fermitech.com.cn/news/bandhighlight202401/|Mn掺杂MoS2纳米片改善析氢性能的DFT QTAIM分析]], Materials Today Comm.,2024, 38, 107786 |
| | ====2023==== |
| | - 用于冲击和耐磨合金的富地球金属三元硼化物Mo2(Fe,Mn)B2固溶体的热力学和力学性能, Mater. Adv., 2023, 4, 3822-3838, DOI：[[https://pubs.rsc.org/en/content/articlehtml/2023/ma/d3ma00313b|10.1039/D3MA00313B]] |
| - [[adf:bandhighlightlastof2023]], Phys Rev Mater. 7, 093803, 2023, DOI: [[https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.7.093803|10.1103/PhysRevMaterials.7.093803]] | - [[adf:bandhighlightlastof2023]], Phys Rev Mater. 7, 093803, 2023, DOI: [[https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.7.093803|10.1103/PhysRevMaterials.7.093803]] |
| - 【南京工业大学杨晓宁教授课题组】[[https://www.fermitech.com.cn/ams/ams_application/bandhighlight200303/|氮氧共修饰碳纳米管结构稳定性和氮氧化物吸附的DFT模拟]], Surfaces and Interfaces, 2023, DOI: 10.1016/j.surfin.2023.103498 | - 【南京工业大学杨晓宁教授课题组】[[https://www.fermitech.com.cn/ams/ams_application/bandhighlight200303/|氮氧共修饰碳纳米管结构稳定性和氮氧化物吸附的DFT模拟]], Surfaces and Interfaces, 2023, DOI: 10.1016/j.surfin.2023.103498 |
| - 【国内课题组】相邻的Te原子对原子分散的Fe位点的电子诱导促进电还原中的CO2活化, Chem Catalysis, 2023, DOI: [[https://doi.org/10.1016/j.checat.2023.100610|10.1016/j.checat.2023.100610]] | - 【国内课题组】相邻的Te原子对原子分散的Fe位点的电子诱导促进电还原中的CO2活化, Chem Catalysis, 2023, DOI: [[https://doi.org/10.1016/j.checat.2023.100610|10.1016/j.checat.2023.100610]] |
| - [[https://www.nature.com/articles/s41467-023-35860-2|【国内课题组】近红外特征是通过表面等离子体利用水将宽带CO2还原为碳氢化合物(Nat. Comm. 2023)]] | - [[https://www.nature.com/articles/s41467-023-35860-2|【国内课题组】近红外特征是通过表面等离子体利用水将宽带CO2还原为碳氢化合物(Nat. Comm. 2023)]] |
| | ====2022==== |
| - [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/adfm.202209249|在环境条件下准2D钙钛矿薄膜中的光增亮实现高性能发光二极管(Adv. Funct. Mater. 2022)]] | - [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/adfm.202209249|在环境条件下准2D钙钛矿薄膜中的光增亮实现高性能发光二极管(Adv. Funct. Mater. 2022)]] |
| - [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02103|周期性相对论DFT计算中13族元素Tl和113号元素Nh及其氢氧化物对不同石英表面的反应性(Inorg. Chem. 2022)]] | - [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02103|周期性相对论DFT计算中13族元素Tl和113号元素Nh及其氢氧化物对不同石英表面的反应性(Inorg. Chem. 2022)]] |
| - [[https://www.fermitech.com.cn/ams/ams_application/bandhighlight202201|【国内课题组】铌、铝共掺杂的EuTiO3合金中增强的低场磁热效应(J. Mater. Sci. Technol. 2022)]] | - [[https://www.fermitech.com.cn/ams/ams_application/bandhighlight202201|【国内课题组】铌、铝共掺杂的EuTiO3合金中增强的低场磁热效应(J. Mater. Sci. Technol. 2022)]] |
| - [[https://pubs.acs.org/doi/abs/10.1021/jacs.1c10947|Conformational Gap Control in CsTaS3(J. Am. Chem. Soc. 2022)]] | - [[https://pubs.acs.org/doi/abs/10.1021/jacs.1c10947|Conformational Gap Control in CsTaS3(J. Am. Chem. Soc. 2022)]] |
| | |
| | </WRAP> |
| | |
| | <WRAP half column> |
| | ====2021==== |
| - [[https://www.fermitech.com.cn/ams/ams_application/bandhighlight202106|MBe2 (M=Zr, Hf)中的π-π键与超导性(Angew. Chem. Int. Ed. 2021)]] | - [[https://www.fermitech.com.cn/ams/ams_application/bandhighlight202106|MBe2 (M=Zr, Hf)中的π-π键与超导性(Angew. Chem. Int. Ed. 2021)]] |
| - [[https://www.fermitech.com.cn/ams/ams_application/bandhighlight202105|【国内课题组】配位不饱和Cu位点的精准合成及其在氯乙烯单体合成中的催化行为研究(ACS Catal. 2021)]] | - [[https://www.fermitech.com.cn/ams/ams_application/bandhighlight202105|【国内课题组】配位不饱和Cu位点的精准合成及其在氯乙烯单体合成中的催化行为研究(ACS Catal. 2021)]] |
| - [[https://link.springer.com/article/10.1007/s11664-021-08876-x|过渡金属掺杂SiC膜的碘吸附：基于DFT的化学键分析(J. Electron. Mater. 2021)]] | - [[https://link.springer.com/article/10.1007/s11664-021-08876-x|过渡金属掺杂SiC膜的碘吸附：基于DFT的化学键分析(J. Electron. Mater. 2021)]] |
| - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03345|10K下冰中质子空穴转移传递电子：表面OH自由基的作用(J. Phys. Chem. Lett. 2021)]] | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03345|10K下冰中质子空穴转移传递电子：表面OH自由基的作用(J. Phys. Chem. Lett. 2021)]] |
| | ====更早==== |
| - [[adf:bandhighlight202006|神经毒剂模拟物甲基对氧磷在光活性纳米织物上选择性可见光驱动毒性降解(Appl Catal B-Environ 2020)]] | - [[adf:bandhighlight202006|神经毒剂模拟物甲基对氧磷在光活性纳米织物上选择性可见光驱动毒性降解(Appl Catal B-Environ 2020)]] |
| - [[https://www.fermitech.com.cn/ams/bandhighlight202005|铁中大角度晶界原子间键的强度(Adv. Mat. 2020)]] | - [[https://www.fermitech.com.cn/ams/bandhighlight202005|铁中大角度晶界原子间键的强度(Adv. Mat. 2020)]] |
| - [[http://www.fermitech.com.cn/adf/adf_application/highlight-076|硅表面醚吸附－计算表面化学与分子计算化学共同点的最佳案例（Angew. Chem. Int. Ed., 2017）]] | - [[http://www.fermitech.com.cn/adf/adf_application/highlight-076|硅表面醚吸附－计算表面化学与分子计算化学共同点的最佳案例（Angew. Chem. Int. Ed., 2017）]] |
| - [[http://www.fermitech.com.cn/adf/highlight-020|二氧化硅衬底对单层石墨烯表面吸附水分子的影响(Langmuir, 2011)]] | - [[http://www.fermitech.com.cn/adf/highlight-020|二氧化硅衬底对单层石墨烯表面吸附水分子的影响(Langmuir, 2011)]] |
| | </WRAP> |
| | </WRAP> |
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| =====非平衡格林函数领域===== | =====非平衡格林函数领域===== |
| =====其他案例===== | =====其他案例===== |
| ====2024==== | ====2024==== |
| | - 预测V掺杂SiC纳米管电子和磁性能的第一性原理深度学习框架, Microsystem Technologies, 2024, DOI: [[https://doi.org/10.21203/rs.3.rs-4259943/v1|10.21203/rs.3.rs-4259943/v1]] |
| | - 4d过渡金属在B$_4$C$_3$上吸附的稀磁半导体行为研究, Journal of Magnetism and Magnetic Materials, Available online 12 April 2024, 172045, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0304885324003366|10.1016/j.jmmm.2024.172045]] |
| | - GO表面吸附法高效去除污水中有毒偶氮染料, PloS one, 2024, DOI: [[https://journals.plos.org/plosone/article%3Fid%3D10.1371/journal.pone.0299364|10.1371/journal.pone.0299364]] |
| - 机械化学环罗丹化反应结晶中间体的相互作用和反应性, Phys. Chem. Chem. Phys., 2024,26, [[https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp04201d/unauth|2228-2241]] | - 机械化学环罗丹化反应结晶中间体的相互作用和反应性, Phys. Chem. Chem. Phys., 2024,26, [[https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp04201d/unauth|2228-2241]] |
| - 从周期DFT计算Ts、At氧化物和羟基化合物与金表面的反应性, Phys. Chem. Chem. Phys., 2024, DOI: [[https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp05645g/unauth|10.1039/D3CP05645G]] | - 从周期DFT计算Ts、At氧化物和羟基化合物与金表面的反应性, Phys. Chem. Chem. Phys., 2024, DOI: [[https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp05645g/unauth|10.1039/D3CP05645G]] |
| - 锂在双层TiC3中吸附和嵌入的计算, Electrochimica Acta, 2024, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0013468624000070|10.1016/j.electacta.2024.143763]] | - 锂在双层TiC3中吸附和嵌入的计算, Electrochimica Acta, 2024, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0013468624000070|10.1016/j.electacta.2024.143763]] |
| ====2023==== | ====2023==== |
| | - 【云南大学刘世熙教授课题组】氮掺杂二硫化钒负载单原子催化剂电催化还原CO2的计算研究, Applied Surface Science, Volume 640, 2023, 158279, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0169433223019591|10.1016/j.apsusc.2023.158279]] |
| | - 基于Hilbert–Schmidt独立性准则的ReaxFF重帧化灵敏度分析, J. Chem. Theory Comput. 2023, 19, 9, 2557–2573, DOI: [[https://pubs.acs.org/doi/abs/10.1021/acs.jctc.2c01320|10.1021/acs.jctc.2c01320]] |
| | - 结晶中间体在机械化学环罗丹化反应中的作用——原位X射线粉末衍射和计算, Chemistry a Europe Journal, DOI: [[https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202301290|10.1002/chem.202301290]] |
| | - 沉积后退火温度作为调节溶胶-凝胶旋涂氧化铝薄膜化学和电子性能的工具, SSRN: https://ssrn.com/abstract=4525238, http://dx.doi.org/10.2139/ssrn.4525238 |
| | - 沉积后退火工艺作为一种缺陷驱动工具，用于调整溶胶-凝胶旋涂氧化铝薄膜的化学和电子性能, Applied Surface Science, Volume 640, 2023, [[https://www.sciencedirect.com/science/article/pii/S0169433223019736|158293]] |
| - 粉末样品中与顺磁性钴（II）离子直接结合的氯原子的固态35/37Cl NMR检测, Magnetic Resonance in Chemistry, 2023, DOI: [[https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/full/10.1002/mrc.5407|10.1002/mrc.5407]] | - 粉末样品中与顺磁性钴（II）离子直接结合的氯原子的固态35/37Cl NMR检测, Magnetic Resonance in Chemistry, 2023, DOI: [[https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/full/10.1002/mrc.5407|10.1002/mrc.5407]] |
| - 根据周期DFT计算对1族和2族元素（包括元素119和120）在羟基化石英表面上的性质和吸附行为的理论预测, Molecular Physics, 2023, DOI: [[https://www.tandfonline.com/doi/abs/10.1080/00268976.2023.2293229|10.1080/00268976.2023.2293229]] | - 根据周期DFT计算对1族和2族元素（包括元素119和120）在羟基化石英表面上的性质和吸附行为的理论预测, Molecular Physics, 2023, DOI: [[https://www.tandfonline.com/doi/abs/10.1080/00268976.2023.2293229|10.1080/00268976.2023.2293229]] |
