| 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:paperofcosmors [2023/10/18 10:06] – [2023] liu.jun | adf:paperofcosmors [2024/05/04 16:45] (当前版本) – [2024] liu.jun |
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| <WRAP group> | <WRAP group> |
| <WRAP half column> | <WRAP half column> |
| | * 离子液体萃取碳氢化合物, Chem. Rev., 2024, DOI: [[https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.3c00639|10.1021/acs.chemrev.3c00639]] |
| | * PFAS对环境的影响：利用理论量子化学和QSPR模拟填补数据空白, Environment International, 2024, 108568, DOI: [[https://www.sciencedirect.com/science/article/pii/S0160412024001545|10.1016/j.envint.2024.108568]] |
| | * 共晶预测的计算筛选：方法比较和实验验证, CrystEngComm, 2024, DOI: [[https://pubs.rsc.org/en/content/articlelanding/2024/ce/d3ce01252b/unauth|10.1039/D3CE01252B]] |
| | * 标度水Sigma Potential作为离子液体水溶液中LCST和UCST行为的描述符, Journal of Ionic Liquids, 2023, DOI: [[https://www.sciencedirect.com/science/article/pii/S2772422023000277|10.1016/j.jil.2023.100075]] |
| * 【国内课题组】[[https://www.fermitech.com.cn/news/chem-rev-2023|离子液体捕获可冷凝气体]], Chem. Rev., 2023, DOI: 10.1021/acs.chemrev.3c00175 | * 【国内课题组】[[https://www.fermitech.com.cn/news/chem-rev-2023|离子液体捕获可冷凝气体]], Chem. Rev., 2023, DOI: 10.1021/acs.chemrev.3c00175 |
| * COSMO-RS预筛选天然共晶溶剂从变色龙中提取酚类化合物, Journal of Molecular Liquids, [[https://www.sciencedirect.com/science/article/abs/pii/S0167732223014538|Volume 387, 2023, 122649, DOI: 10.1016/j.molliq.2023.122649]] | * COSMO-RS预筛选天然共晶溶剂从变色龙中提取酚类化合物, Journal of Molecular Liquids, [[https://www.sciencedirect.com/science/article/abs/pii/S0167732223014538|Volume 387, 2023, 122649, DOI: 10.1016/j.molliq.2023.122649]] |
| * [[https://www.fermitech.com.cn/ams/ams_application/cosmorshighlight202204|天然疏水深共晶溶剂捕集预燃烧CO2研究]](ACS Sustainable Chem. Eng 2022) | * [[https://www.fermitech.com.cn/ams/ams_application/cosmorshighlight202204|天然疏水深共晶溶剂捕集预燃烧CO2研究]](ACS Sustainable Chem. Eng 2022) |
| * [[https://www.fermitech.com.cn/ams/ams_application/cosmorshighlight202203|阿斯利康：药物工艺开发中溶解度预测模型的评估]](Cryst. Growth Des. 2022) | * [[https://www.fermitech.com.cn/ams/ams_application/cosmorshighlight202203|阿斯利康：药物工艺开发中溶解度预测模型的评估]](Cryst. Growth Des. 2022) |
| * [[https://www.fermitech.com.cn/ams/ams_application/cosmorshighlight202202|使用共晶溶剂从黄褐藻中提取岩藻黄质—COSMO-RS筛选与实验验证]](Journal of Environmental Chemical Engineering 2022) | |
| * [[https://www.sciencedirect.com/science/article/abs/pii/S0167732222014945|使用由ZnCl2处理过的废棉纤维制备的活性炭吸附CI-Reactive Red 141染料的新见解：统计物理、DFT、COSMO-RS和AIM研究]](Journal of Molecular Liquids 2022) | |
| |
| |
| </WRAP> | </WRAP> |
| <WRAP half column> | <WRAP half column> |
| | * [[https://www.fermitech.com.cn/ams/ams_application/cosmorshighlight202202|使用共晶溶剂从黄褐藻中提取岩藻黄质—COSMO-RS筛选与实验验证]](Journal of Environmental Chemical Engineering 2022) |
| | * [[https://www.sciencedirect.com/science/article/abs/pii/S0167732222014945|使用由ZnCl2处理过的废棉纤维制备的活性炭吸附CI-Reactive Red 141染料的新见解：统计物理、DFT、COSMO-RS和AIM研究]](Journal of Molecular Liquids 2022) |
| * [[https://www.sciencedirect.com/science/article/abs/pii/S1385894722015522|苯酚和天然生物碱绿色溶剂的研究：溶剂和萃取剂的选择]](CHEM ENG J 2022) | * [[https://www.sciencedirect.com/science/article/abs/pii/S1385894722015522|苯酚和天然生物碱绿色溶剂的研究：溶剂和萃取剂的选择]](CHEM ENG J 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) | * [[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) |
| |
| =====其他案例===== | =====其他案例===== |
| | =====2024===== |
| | - 丙烯酰胺弹头对半胱氨酸靶标的反应性：共价抑制剂设计的QM/ML方法, Journal of Computer-Aided Molecular Design, 2024, 38:21 DOI: [[https://link.springer.com/article/10.1007/s10822-024-00560-6|10.1007/s10822-024-00560-6]] |
| | - 【新疆大学王强教授课题组】酰胺基深度共晶溶剂从洗油中萃取分离喹啉的实验与机理研究, Ind. Eng. Chem. Res. 2024, DOI: [[https://pubs.acs.org/doi/abs/10.1021/acs.iecr.3c04327|10.1021/acs.iecr.3c04327]] |
| | - 盐水溶液中环丁砜的聚集, Physics of Fluids, 2024, 36, 037117, DOI: [[https://pubs.aip.org/aip/pof/article/36/3/037117/3268747|10.1063/5.0196389]] |
| | - 溶液熱化学へのいざない, 熱測定, 2024, DOI: [[https://www.jstage.jst.go.jp/article/jscta/51/1/51_27/_article/-char/ja/|10.11311/jscta.51.1_27]] |
| | - 化学计量辅助超临界流体萃取法从雪莲叶中提取有效天然酪氨酸酶抑制剂的研究进展, International Journal of Biological Macromolecules, 2024, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0141813023060671|10.1016/j.ijbiomac.2023.129168]] |
| ====2023==== | ====2023==== |
| | - 在宽温度和压力范围内乙炔在有机溶剂中溶解度的预测, Chemical Engineering Science, Volume 276, 15 July 2023, 118824, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0009250923003809|10.1016/j.ces.2023.118824]] |
| - 伯醇和仲醇混合物的混合焓和液体结构：分子模拟和COSMO–SAC计算, Journal of Chemical & Engineering Data, 2023, DOI: [[https://pubs.acs.org/doi/abs/10.1021/acs.jced.3c00415|10.1021/acs.jced.3c00415]] | - 伯醇和仲醇混合物的混合焓和液体结构：分子模拟和COSMO–SAC计算, Journal of Chemical & Engineering Data, 2023, DOI: [[https://pubs.acs.org/doi/abs/10.1021/acs.jced.3c00415|10.1021/acs.jced.3c00415]] |
| - 硬脂酸从水中分离四氢呋喃的机理, Journal of Molecular Liquids, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0167732223020688|10.1016/j.molliq.2023.123262]] | - 硬脂酸从水中分离四氢呋喃的机理, Journal of Molecular Liquids, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0167732223020688|10.1016/j.molliq.2023.123262]] |
| - 应用天然深共熔溶剂测定一次性婴儿尿布中的多氯联苯和多氯二苯并对二恶英,Microchemical Journal, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0026265X23011013|10.1016/j.microc.2023.109482]] | - 应用天然深共熔溶剂测定一次性婴儿尿布中的多氯联苯和多氯二苯并对二恶英,Microchemical Journal, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0026265X23011013|10.1016/j.microc.2023.109482]] |
| - Structural, optimization of and mechanistic insights into a new thiosemicarbazone derivative as a highly sensitive and selective chemosensor for Hg2+ recognition using DFT, COSMO-RS, RSM, and molecular dynamics simulation approaches, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2023), doi: https://doi.org/10.1016/j.saa.2023.123340 | - Structural, optimization of and mechanistic insights into a new thiosemicarbazone derivative as a highly sensitive and selective chemosensor for Hg2+ recognition using DFT, COSMO-RS, RSM, and molecular dynamics simulation approaches, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2023), doi: https://doi.org/10.1016/j.saa.2023.123340 |
| - Machine learning screening based strategy for the synthesis of a molecularly imprinted ionic liquid polymer for specific adsorption of perfluorooctanoic acid, Separation and Purification Technology (2023), doi: https://doi.org/10.1016/j.seppur.2023.124894 | - 【国内课题组】Machine learning screening based strategy for the synthesis of a molecularly imprinted ionic liquid polymer for specific adsorption of perfluorooctanoic acid, Separation and Purification Technology (2023), doi: https://doi.org/10.1016/j.seppur.2023.124894 |
| - 从大麻花中回收大麻素的绿色方法：pH控制的水浸出, Separation and Purification Technology, Available online 7 August 2023, 124754，DOI: [[https://www.sciencedirect.com/science/article/pii/S1383586623016623|10.1016/j.seppur.2023.124754]] | - 从大麻花中回收大麻素的绿色方法：pH控制的水浸出, Separation and Purification Technology, Available online 7 August 2023, 124754，DOI: [[https://www.sciencedirect.com/science/article/pii/S1383586623016623|10.1016/j.seppur.2023.124754]] |
| - Substitutional flexibility and molecular pinning in porphyrin-based interfaces sensitive to NO2, Inorganica Chimica Acta, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0020169323002827|10.1016/j.ica.2023.121657]] | - Substitutional flexibility and molecular pinning in porphyrin-based interfaces sensitive to NO2, Inorganica Chimica Acta, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0020169323002827|10.1016/j.ica.2023.121657]] |
| - [[https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18019|【国内课题组】ConvPred：基于深度学习的潜在有机反应预测框架(AIChE Journal 2023)]] | - [[https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18019|【国内课题组】ConvPred：基于深度学习的潜在有机反应预测框架(AIChE Journal 2023)]] |
| ====2022==== | ====2022==== |
| | - 【国内课题组】咪唑类离子液体对表没食子儿茶素没食子酸盐吸收机理的探讨, Int. J. Mol. Sci. 2022, 23, 12600, DOI: [[https://www.mdpi.com/1422-0067/23/20/12600|10.3390/ijms232012600]] |
| - [[https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17997|Improved Vapor Pressure Prediction from PR+COSMOSAC EOS using Normal Boiling Temperature(AIChE Journal 2022)]] | - [[https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17997|Improved Vapor Pressure Prediction from PR+COSMOSAC EOS using Normal Boiling Temperature(AIChE Journal 2022)]] |
| - [[https://link.springer.com/article/10.1007/s11356-022-22402-4|仙人掌果皮活性炭有效去除阳离子染料的实验和理论研究(Environmental Science and Pollution Research 2022)]] | - [[https://link.springer.com/article/10.1007/s11356-022-22402-4|仙人掌果皮活性炭有效去除阳离子染料的实验和理论研究(Environmental Science and Pollution Research 2022)]] |
