Molecular Physics最新文献

{"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}

{"title":"Why are some B _{6- <i>n</i>} N _<i>n</i> H ₆ 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}

{"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}

{"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}

{"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}

{"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}

{"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}

{"title":"Pt-embedded Janus WSTe monolayer for adsorption and detection of XO ₂ (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}

{"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}

{"title":"Rotational spectroscopic characterisation of the [D ₂ ,C,S] system: an update from the laboratory and theory","authors":"Natalia Inostroza-Pino, Valerio Lattanzi, C. Zachary Palmer, Ryan C. Fortenberry, Diego Mardones, Paola Caselli, Oko E. Godwin, Timothy J. Lee","doi":"10.1080/00268976.2023.2280762","DOIUrl":"https://doi.org/10.1080/00268976.2023.2280762","url":null,"abstract":"AbstractThe synergy between high-resolution rotational spectroscopy and quantum-chemical calculations is essential for exploring future detection of molecules, especially when spectroscopy parameters are not available yet. By using highly correlated ab initio quartic force fields (QFFs) from explicitly correlated coupled cluster theory, a complete set of rotational constants and centrifugal distortion constants for D2CS and cis/trans-DCSD isomers have been produced. Comparing our new ab initio results for D2CS with new rotational spectroscopy laboratory data for the same species, the accuracy of the computed B and C rotational constants is within 0.1% while the A constant is only slightly higher. Additionally, quantum chemical vibrational frequencies are also provided, and these spectral reference data and new experimental rotational lines will provide additional references for potential observation of these deuterated sulfur species with either ground-based radio telescopes or space-based infrared observatories.Keywords: Sulfur chemistryab initio calculationsmolecular spectroscopylaboratory spectroscopy AcknowledgmentsWe dedicate this article to the memory of Tim Lee, who passed away on November 3, 2022. His contributions have played a pivotal role in advancing the field of quantum chemistry as a whole and, especially, in the realm of astrochemistry. His absence will be deeply felt, and his legacy will continue to inspire and guide future generations.Disclosure statementNo potential conflict of interest was reported by the author(s).Notes1 CFOUR, a quantum chemical programme package written by J. F. Stanton, J. Gauss, M. E. Harding, P. G. Szalay et al. For the current version, see http://www.cfour.de2 https://orcid.org/0000-0002-2598-22373 www.cdms.de4 https://laasworld.de/pylabspec.php5 http://info.ifpan.edu.pl/kisiel/asym/asym.htmAdditional informationFundingRCF acknowledges support from the University of Mississippi's College of Liberal Arts, the Mississippi Center for Supercomputing Research funded in part by NSF Grant OIA-1757220, and from NASA Grant 22-A22ISFM-0009. NI gratefully acknowledges support of Vicerectoría de Investigación y Postgrado (VRIP) and PCI-ANID Grant REDES190113. (Max-Planck-Institut fur extraterrestrische Physik).","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"93 15","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135092250","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}