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Enlightening salt: enthalpy of formation of gaseous sodium chloride by photoelectron photoion coincidence spectroscopy 启迪之盐：通过光电子光子重合光谱分析气态氯化钠的形成焓
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-11-28 DOI: 10.1080/00268976.2023.2286308
Xiangkun Wu, P. Hemberger, A. Bodi
{"title":"Enlightening salt: enthalpy of formation of gaseous sodium chloride by photoelectron photoion coincidence spectroscopy","authors":"Xiangkun Wu, P. Hemberger, A. Bodi","doi":"10.1080/00268976.2023.2286308","DOIUrl":"https://doi.org/10.1080/00268976.2023.2286308","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"1 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139219408","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
Real eigenvalues of non-hermitian operators 非全息算子的实特征值
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-11-24 DOI: 10.1080/00268976.2023.2285034
P. Surján, Á. Szabados, András Gombás
{"title":"Real eigenvalues of non-hermitian operators","authors":"P. Surján, Á. Szabados, András Gombás","doi":"10.1080/00268976.2023.2285034","DOIUrl":"https://doi.org/10.1080/00268976.2023.2285034","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"8 35","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139240151","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
Why are some B 6- n N n H 6 molecules planar and others not? Insights from quasi-molecule theory 为什么有些 B 6- n N n H 6 分子是平面的，而有些不是？准分子理论的启示
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-11-20 DOI: 10.1080/00268976.2023.2285032
A. Varandas
{"title":"Why are some B <sub> 6- <i>n</i> </sub> N <sub> <i>n</i> </sub> H <sub>6</sub> molecules planar and others not? Insights from quasi-molecule theory","authors":"A. Varandas","doi":"10.1080/00268976.2023.2285032","DOIUrl":"https://doi.org/10.1080/00268976.2023.2285032","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"10 11","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139256511","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
Measurements of H 2 O-O 2 line shape parameters and the determination of the intermolecular potential for modified complex Robert-Bonamy calculations 测量 H 2 O-O 2 线形参数和确定改良复合罗伯特-博纳米计算的分子间电位
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-11-20 DOI: 10.1080/00268976.2023.2281592
R. Gamache, Nicholas G. Orphanos, Bastien Vispoel, Keeyoon Sung, G. Toon
{"title":"Measurements of H 2 O-O 2 line shape parameters and the determination of the intermolecular potential for modified complex Robert-Bonamy calculations","authors":"R. Gamache, Nicholas G. Orphanos, Bastien Vispoel, Keeyoon Sung, G. Toon","doi":"10.1080/00268976.2023.2281592","DOIUrl":"https://doi.org/10.1080/00268976.2023.2281592","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"62 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139254839","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
Mathematical aspects and molecular descriptors for anti-tumour and anti-COVID drugs medications 抗肿瘤药物和抗逆转录病毒药物的数学问题和分子描述符
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-11-16 DOI: 10.1080/00268976.2023.2278702
Shahid Zaman, Zunaira Kosar, Saif Ullah, Adeela Nawaz
{"title":"Mathematical aspects and molecular descriptors for anti-tumour and anti-COVID drugs medications","authors":"Shahid Zaman, Zunaira Kosar, Saif Ullah, Adeela Nawaz","doi":"10.1080/00268976.2023.2278702","DOIUrl":"https://doi.org/10.1080/00268976.2023.2278702","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"24 6","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139270314","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
Investigating the sensing of B 2 N 2 monolayer towards Eriochrome Black T: a computational study 调查 B 2 N 2 单层对 Eriochrome Black T 的感应：一项计算研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-11-16 DOI: 10.1080/00268976.2023.2279686
Hayder Imad Jabar, Marim Alwan, Farah A. Dawood, Hanan Hassan Ahmed, S. Ahjel, Kadhim Fadhil Kadhim, R. Zabibah, Ali Hashim Abbas, Yan-mei Li
{"title":"Investigating the sensing of B 2 N 2 monolayer towards Eriochrome Black T: a computational study","authors":"Hayder Imad Jabar, Marim Alwan, Farah A. Dawood, Hanan Hassan Ahmed, S. Ahjel, Kadhim Fadhil Kadhim, R. Zabibah, Ali Hashim Abbas, Yan-mei Li","doi":"10.1080/00268976.2023.2279686","DOIUrl":"https://doi.org/10.1080/00268976.2023.2279686","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"37 6","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139269351","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 manipulation of the interfacial evaporation property of graphene porous membranes 操纵石墨烯多孔膜的界面蒸发特性
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-11-16 DOI: 10.1080/00268976.2023.2283141
Xingli Zhang, Degao Qiao, Ming Yang
{"title":"The manipulation of the interfacial evaporation property of graphene porous membranes","authors":"Xingli Zhang, Degao Qiao, Ming Yang","doi":"10.1080/00268976.2023.2283141","DOIUrl":"https://doi.org/10.1080/00268976.2023.2283141","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"IA-23 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139270016","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
Quantum computation of π → π* and n → π* excited states of aromatic heterocycles 芳香杂环的 π → π* 和 n → π* 激发态的量子计算
IF 1.7 4区 化学
Molecular Physics Pub Date : 2023-11-15 DOI: 10.1080/00268976.2023.2282736
Maria A. Castellanos, Mario Motta, Julia E. Rice
{"title":"Quantum computation of π → π* and n → π* excited states of aromatic heterocycles","authors":"Maria A. Castellanos, Mario Motta, Julia E. Rice","doi":"10.1080/00268976.2023.2282736","DOIUrl":"https://doi.org/10.1080/00268976.2023.2282736","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"4 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139273434","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
Pt-embedded Janus WSTe monolayer for adsorption and detection of XO 2 (X = C, N and S) gases: a first-principles study 铂包埋Janus WSTe单层吸附和检测XO 2 (X = C, N和S)气体:第一性原理研究
4区 化学
Molecular Physics Pub Date : 2023-11-14 DOI: 10.1080/00268976.2023.2282169
Zhangze Ouyang, Zhou Huang, Hao Cui
{"title":"Pt-embedded Janus WSTe monolayer for adsorption and detection of XO <sub>2</sub> (X = C, N and S) gases: a first-principles study","authors":"Zhangze Ouyang, Zhou Huang, Hao Cui","doi":"10.1080/00268976.2023.2282169","DOIUrl":"https://doi.org/10.1080/00268976.2023.2282169","url":null,"abstract":"AbstractFor sensing XO2 (X = C, N and S) gas species, this work purposes Pt-embedded WSTe monolayer, and using first-principles theory uncovers related gas adsorption properties and sensing mechanism. Results indicate that Pt-embedding is more energy favourable by replacing Te atom of the Janus WSTe monolayer with the formation energy of −1.78 eV, narrowing the bandgap to 0.926 eV. Besides, the Pt-WSTe monolayer performs weak physisorption upon CO2 with adsorption energy (Ead) of −0.17 eV, while strong chemisorption upon NO2 and SO2 with Ead of −1.43 and −1.17 eV, respectively. The analysis of electronic property uncovers the sensing potential of Pt-WSTe monolayer as a resistance-type NO2 or SO2 gas sensor with higher sensing response upon SO2, and the analysis of work function (WF) uncovers the sensing potential of Pt-WSTe monolayer as a WF-type NO2 or SO2 gas sensor with higher sensing response upon NO2. We are hopeful that the findings in this work can help to explore the possible application of Pt-WSTe monolayer in the gas sensing field and also to make some other explorations on Janus WSTe-based material for gas detections.KEYWORDS: Pt-WSTe monolayerfirst-principles theoryXO2gas sensing Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work is supported by National Natural Science Foundation of China (No. 52207175).","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"13 2","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134991297","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
Optimising laser pulses for selective vibrational excitations and photo-dissociation of the C–H bond in methane 甲烷中C-H键选择性振动激发和光解的激光脉冲优化
4区 化学
Molecular Physics Pub Date : 2023-11-10 DOI: 10.1080/00268976.2023.2279258
Sariful Rahaman, Bikram Nath, Chandan Kumar Mondal
{"title":"Optimising laser pulses for selective vibrational excitations and photo-dissociation of the C–H bond in methane","authors":"Sariful Rahaman, Bikram Nath, Chandan Kumar Mondal","doi":"10.1080/00268976.2023.2279258","DOIUrl":"https://doi.org/10.1080/00268976.2023.2279258","url":null,"abstract":"AbstractThis paper presents a study on the optimisation of laser pulse parameters using an optimal control theory based adaptive simulated annealing technique. The objective of this study is to obtain a cost-effective laser pulse that can selectively excite the vibrational state and cause photo-dissociation of the C–H bond in a methane molecule. We have optimised both sinusoidal and linear ramped pulses using the proposed technique, and incorporated a linear chirping in the field as well. The results demonstrate the effectiveness of the proposed approach in designing laser pulses for targeted molecular excitation and dissociation.KEYWORDS: Photo-dissociationlaser pulse designoptimal control theorysimulated annealing techniqueFourier grid Hamiltonian method AcknowledgementsThe work was supported by UGC, Govt. of India, under CAS program [Grant no. F.540/8/CAS-II/2015(SAPI)].Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work was supported by UGC, Govt. of India [grant number F.540/8/CAS-II/2015(SAPI)].","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"111 43","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135138526","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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