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Elucidation of the trapping characteristics of magnetic disk-like particles in a Hagen-Poiseuille flow via Brownian dynamics simulations (usage of multi-magnetic poles) 通过布朗动力学模拟（使用多磁极）阐明磁盘状颗粒在哈根-普瓦耶流中的捕获特性
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-02 DOI: 10.1080/00268976.2023.2300516
Takeru Yamanouchi, Akira Satoh
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引用次数: 0
High resolution rovibrational and rotational spectroscopy of H 2 CCCH + H 2 CCCH + 的高分辨率振动光谱和旋转光谱
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-12-29 DOI: 10.1080/00268976.2023.2296613
W. Silva, Divita Gupta, Eline Plaar, José Luis Doménech, S. Schlemmer, O. Asvany
{"title":"High resolution rovibrational and rotational spectroscopy of H 2 CCCH +","authors":"W. Silva, Divita Gupta, Eline Plaar, José Luis Doménech, S. Schlemmer, O. Asvany","doi":"10.1080/00268976.2023.2296613","DOIUrl":"https://doi.org/10.1080/00268976.2023.2296613","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":" 12","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139145055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The statistical physics of single cell genomics 单细胞基因组学的统计物理学
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-12-28 DOI: 10.1080/00268976.2023.2297818
E. Hernández-Lemus
{"title":"The statistical physics of single cell genomics","authors":"E. Hernández-Lemus","doi":"10.1080/00268976.2023.2297818","DOIUrl":"https://doi.org/10.1080/00268976.2023.2297818","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"35 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139152054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Vanadium doped B 5 N 3 and B 7 N 5 monolayer as single atom catalyst for nitrogen reduction reaction – a first-principles study 掺钒 B 5 N 3 和 B 7 N 5 单层作为氮还原反应的单原子催化剂--第一原理研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-12-28 DOI: 10.1080/00268976.2023.2299232
Nandhini Panjulingam, Senthilkumar Lakshmipathi
{"title":"Vanadium doped B 5 N 3 and B 7 N 5 monolayer as single atom catalyst for nitrogen reduction reaction – a first-principles study","authors":"Nandhini Panjulingam, Senthilkumar Lakshmipathi","doi":"10.1080/00268976.2023.2299232","DOIUrl":"https://doi.org/10.1080/00268976.2023.2299232","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"204 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139153066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of thienyl group on absorption spectra and excitation energy transfer of eco-friendly organic heterojunction from theoretical methods 从理论方法看噻吩基对环保型有机异质结吸收光谱和激发能量转移的影响
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-12-26 DOI: 10.1080/00268976.2023.2297014
Yonghan Wang, Shuwen Chen, Xia Leng
{"title":"Effect of thienyl group on absorption spectra and excitation energy transfer of eco-friendly organic heterojunction from theoretical methods","authors":"Yonghan Wang, Shuwen Chen, Xia Leng","doi":"10.1080/00268976.2023.2297014","DOIUrl":"https://doi.org/10.1080/00268976.2023.2297014","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"59 7","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139155260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
On hydrogen bonding in two carboxyl-functionalised imidazolium based ionic liquids 论两种羧基官能化咪唑离子液体中的氢键作用
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-12-26 DOI: 10.1080/00268976.2023.2297819
Adittya Pal, B. L. Bhargava
{"title":"On hydrogen bonding in two carboxyl-functionalised imidazolium based ionic liquids","authors":"Adittya Pal, B. L. Bhargava","doi":"10.1080/00268976.2023.2297819","DOIUrl":"https://doi.org/10.1080/00268976.2023.2297819","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"15 45","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139156303","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical predictions of properties and adsorption behaviour of group 1 and 2 elements, including elements 119 and 120, on hydroxylated quartz surfaces from periodic DFT calculations 通过周期性 DFT 计算对第 1 和第 2 族元素（包括元素 119 和 120）在羟基化石英表面上的特性和吸附行为进行理论预测
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-12-26 DOI: 10.1080/00268976.2023.2293229
M. Iliaš, Valeria Pershina
{"title":"Theoretical predictions of properties and adsorption behaviour of group 1 and 2 elements, including elements 119 and 120, on hydroxylated quartz surfaces from periodic DFT calculations","authors":"M. Iliaš, Valeria Pershina","doi":"10.1080/00268976.2023.2293229","DOIUrl":"https://doi.org/10.1080/00268976.2023.2293229","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"21 9","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139156124","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evaluate the potential utilisation of B 3 S monolayer as a novel formaldehyde gas sensor 评估利用 B 3 S 单层作为新型甲醛气体传感器的潜力
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-12-23 DOI: 10.1080/00268976.2023.2294154
M. Abosaooda, Hala Bahir, Nawras Ali Salman, Sarah Kamil Abbood, Laith Yassen Qassem, Israa Abdul Kadhim Jassem, Mohammed Ayyed Najm, Hamed Soleymanabadi
{"title":"Evaluate the potential utilisation of B 3 S monolayer as a novel formaldehyde gas sensor","authors":"M. Abosaooda, Hala Bahir, Nawras Ali Salman, Sarah Kamil Abbood, Laith Yassen Qassem, Israa Abdul Kadhim Jassem, Mohammed Ayyed Najm, Hamed Soleymanabadi","doi":"10.1080/00268976.2023.2294154","DOIUrl":"https://doi.org/10.1080/00268976.2023.2294154","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"25 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139161755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, quantum chemical studies, molecular docking, molecular dynamics simulation and ADMET studies on 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1, 4,5-triphenyl-1 H -imidazole derivatives 2-(2,3-二氢苯并[b][1,4]二恶英-6-基)-1,4,5-三苯基-1 H-咪唑衍生物的合成、量子化学研究、分子对接、分子动力学模拟和 ADMET 研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-12-23 DOI: 10.1080/00268976.2023.2295427
Solo Lorin, D. Rajaraman, S. Sonadevi, R. Jaganathan, P. Kumaradhas, L. Anthony, K. Nagarajan, K. Raja
{"title":"Synthesis, quantum chemical studies, molecular docking, molecular dynamics simulation and ADMET studies on 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1, 4,5-triphenyl-1 H -imidazole derivatives","authors":"Solo Lorin, D. Rajaraman, S. Sonadevi, R. Jaganathan, P. Kumaradhas, L. Anthony, K. Nagarajan, K. Raja","doi":"10.1080/00268976.2023.2295427","DOIUrl":"https://doi.org/10.1080/00268976.2023.2295427","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"9 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139162384","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical perspective for hydrostatic pressure responsive mechanism of room temperature phosphorescence molecules 室温磷光分子静水压响应机制的理论视角
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-12-23 DOI: 10.1080/00268976.2023.2295423
Yan Wang, Shulin Han, Qingfang Mu, Huanling Liu, Jianzhong Fan, Yuanyuan Xu
{"title":"Theoretical perspective for hydrostatic pressure responsive mechanism of room temperature phosphorescence molecules","authors":"Yan Wang, Shulin Han, Qingfang Mu, Huanling Liu, Jianzhong Fan, Yuanyuan Xu","doi":"10.1080/00268976.2023.2295423","DOIUrl":"https://doi.org/10.1080/00268976.2023.2295423","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"44 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139162812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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