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Double half Heusler (DHH) alloys with a high absorption coefficient shed light on the optoelectronic, thermoelectric, and structural, properties of X 4 Fe 2 Hf 4 Pt 2 (X =  Bi, Sb), derived from DFT data analysis 具有高吸收系数的双半 Heusler (DHH) 合金通过 DFT 数据分析，揭示了 X 4 Fe 2 Hf 4 Pt 2（X = Bi、Sb）的光电、热电和结构特性
Molecular Physics Pub Date : 2024-05-02 DOI: 10.1080/00268976.2024.2348109
K. Bouhadjer, M. Boudjelal, M. Matougui, M. Batouche, S. Bentata, R. Khenata, W. Ahmed, S. Bin-Omran
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引用次数: 0
Cryogenic gastronomy at The Restaurant at the End of the Universe – exploring interstellar serine synthesis from α -glycyl radical and other ingredients 宇宙尽头餐厅的低温美食--探索从α-甘氨酰自由基和其他成分中合成星际丝氨酸的方法
Molecular Physics Pub Date : 2024-05-02 DOI: 10.1080/00268976.2024.2346632
Anita Schneiker, György Tarczay
{"title":"Cryogenic gastronomy at The Restaurant at the End of the Universe – exploring interstellar serine synthesis from\u0000 α\u0000 -glycyl radical and other ingredients","authors":"Anita Schneiker, György Tarczay","doi":"10.1080/00268976.2024.2346632","DOIUrl":"https://doi.org/10.1080/00268976.2024.2346632","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"8 20","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141020757","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Numerics with coordinate transforms for efficient Brownian dynamics simulations 利用坐标变换进行高效布朗动力学模拟的数值计算
Molecular Physics Pub Date : 2024-05-02 DOI: 10.1080/00268976.2024.2347546
Dominic Phillips, B. Leimkuhler, Charles Matthews
{"title":"Numerics with coordinate transforms for efficient Brownian dynamics simulations","authors":"Dominic Phillips, B. Leimkuhler, Charles Matthews","doi":"10.1080/00268976.2024.2347546","DOIUrl":"https://doi.org/10.1080/00268976.2024.2347546","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"27 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141018159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mixed, quantum-classical description of electron density transfer in the collision process 碰撞过程中电子密度转移的量子经典混合描述
Molecular Physics Pub Date : 2024-05-02 DOI: 10.1080/00268976.2024.2347532
P. Wojda, M. Łabuda, Sergey Kshevetskii
{"title":"Mixed, quantum-classical description of electron density transfer in the collision process","authors":"P. Wojda, M. Łabuda, Sergey Kshevetskii","doi":"10.1080/00268976.2024.2347532","DOIUrl":"https://doi.org/10.1080/00268976.2024.2347532","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"5 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141020846","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Interacting quantum trajectories for particles with spin 1/2 自旋为 1/2 的粒子的相互作用量子轨迹
Molecular Physics Pub Date : 2024-03-28 DOI: 10.1080/00268976.2024.2334805
R. Lombardini, B. Poirier
{"title":"Interacting quantum trajectories for particles with spin 1/2","authors":"R. Lombardini, B. Poirier","doi":"10.1080/00268976.2024.2334805","DOIUrl":"https://doi.org/10.1080/00268976.2024.2334805","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"6 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140373240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The absorption spectrum of the H 2 14 O radioactive isotopologue of water vapour 水蒸气中 H 2 14 O 放射性同位素的吸收光谱
Molecular Physics Pub Date : 2024-03-28 DOI: 10.1080/00268976.2024.2333474
B. A. Voronin, J. Tennyson, T. Y. Chesnokova, Aleksei V. Chentsov, Aleksandr D. Bykov
{"title":"The absorption spectrum of the H\u0000 2\u0000 14\u0000 O radioactive isotopologue of water vapour","authors":"B. A. Voronin, J. Tennyson, T. Y. Chesnokova, Aleksei V. Chentsov, Aleksandr D. Bykov","doi":"10.1080/00268976.2024.2333474","DOIUrl":"https://doi.org/10.1080/00268976.2024.2333474","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"113 19","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140370758","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical exploration: the influence of five bridging methods on energetic benzene, imidazole and 1,2,4-triazole 理论探索：五种桥接方法对高能苯、咪唑和 1,2,4-三唑的影响
Molecular Physics Pub Date : 2024-03-28 DOI: 10.1080/00268976.2024.2325044
Yuehui Yue, Cong Li, Jin Zhu, Suming Jing, Chen Wang, Yucun Liu
{"title":"Theoretical exploration: the influence of five bridging methods on energetic benzene, imidazole and 1,2,4-triazole","authors":"Yuehui Yue, Cong Li, Jin Zhu, Suming Jing, Chen Wang, Yucun Liu","doi":"10.1080/00268976.2024.2325044","DOIUrl":"https://doi.org/10.1080/00268976.2024.2325044","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"58 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140371501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A scientific biography of Dr. Timothy J. Lee* 蒂莫西-J.-李博士的科学传记*
Molecular Physics Pub Date : 2024-03-27 DOI: 10.1080/00268976.2024.2313816
P. Bera, Xinchuan Huang, R. Fortenberry, H. F. Schaefer III, M. Head‐Gordon
{"title":"A scientific biography of Dr. Timothy J. Lee*","authors":"P. Bera, Xinchuan Huang, R. Fortenberry, H. F. Schaefer III, M. Head‐Gordon","doi":"10.1080/00268976.2024.2313816","DOIUrl":"https://doi.org/10.1080/00268976.2024.2313816","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"79 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140376087","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design, one-pot novel synthesis of substituted acridine derivatives: DFT, structural characterisation, ADME and anticancer DNA polymerase epsilon molecular docking studies 设计、一锅合成取代的吖啶衍生物：DFT、结构表征、ADME 和抗癌 DNA 聚合酶ε分子对接研究
Molecular Physics Pub Date : 2024-03-26 DOI: 10.1080/00268976.2024.2332493
Prakash Jayavel, Ramachandran Rajamanickam, Nepolraj Amaladoss, Venkateswaramoorthi Ramasamy, Vasyl I. Shupeniuk
{"title":"Design, one-pot novel synthesis of substituted acridine derivatives: DFT, structural characterisation, ADME and anticancer DNA polymerase epsilon molecular docking studies","authors":"Prakash Jayavel, Ramachandran Rajamanickam, Nepolraj Amaladoss, Venkateswaramoorthi Ramasamy, Vasyl I. Shupeniuk","doi":"10.1080/00268976.2024.2332493","DOIUrl":"https://doi.org/10.1080/00268976.2024.2332493","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"71 13","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140378099","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterisation, non-covalent interactions and anti-microbial investigation on morpholinium adipate: a combined experimental and DFT approach 己二酸吗啉鎓的合成、晶体结构、Hirshfeld 表面分析、光谱特性、非共价相互作用和抗微生物研究：一种实验和 DFT 结合的方法
Molecular Physics Pub Date : 2024-03-26 DOI: 10.1080/00268976.2024.2331622
R. Suja, A. Rathika, V. Jeba Reeda, A. Arun kumar
{"title":"Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterisation, non-covalent interactions and anti-microbial investigation on morpholinium adipate: a combined experimental and DFT approach","authors":"R. Suja, A. Rathika, V. Jeba Reeda, A. Arun kumar","doi":"10.1080/00268976.2024.2331622","DOIUrl":"https://doi.org/10.1080/00268976.2024.2331622","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"111 20","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140379289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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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