{"title":"Simulation study on adsorption and sensing performance of Fe-doped ZIF-67 for characteristic gases extracted from power transformer oil","authors":"Chao Liu, Gui La, Wentao Zhao, Bujie Duo, Miaoling Wang, Qu Zhou","doi":"10.1080/00268976.2023.2293236","DOIUrl":"https://doi.org/10.1080/00268976.2023.2293236","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"31 6","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139161560","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}
Pub Date : 2023-12-23DOI: 10.1080/00268976.2023.2295013
M. D. Epée Epée, O. Motapon, K. Chakrabarti, Jonathan Tennyson
{"title":"Theoretical investigation of Rydberg states of He 2 using the R-matrix method","authors":"M. D. Epée Epée, O. Motapon, K. Chakrabarti, Jonathan Tennyson","doi":"10.1080/00268976.2023.2295013","DOIUrl":"https://doi.org/10.1080/00268976.2023.2295013","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"35 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139162908","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}
Pub Date : 2023-12-23DOI: 10.1080/00268976.2023.2293230
Mingcheng Jing, Duo Long, Lijiang Yue
{"title":"Pressure and temperature effects on the electron transport layer material for solar energy applications: a molecular dynamic approach explores the influence of environmental conditions of biostructure materials in solar cells","authors":"Mingcheng Jing, Duo Long, Lijiang Yue","doi":"10.1080/00268976.2023.2293230","DOIUrl":"https://doi.org/10.1080/00268976.2023.2293230","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"19 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139161866","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}
Pub Date : 2023-12-23DOI: 10.1080/00268976.2023.2293232
Brendan M. Shumberger, Ethan H. Fink, R. King, T. D. Crawford
{"title":"On the use of property-oriented basis sets for the simulation of vibrational chiroptical spectroscopies","authors":"Brendan M. Shumberger, Ethan H. Fink, R. King, T. D. Crawford","doi":"10.1080/00268976.2023.2293232","DOIUrl":"https://doi.org/10.1080/00268976.2023.2293232","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"38 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139162876","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":"Theoretical study about the thermal stability and detonation performance of the nitro-substituted derivatives of 4-(1H-1,2,4-triazol-1-yl) pyrimidine","authors":"Lulin Li, Jiaqian Ou, Lizi Wu, Butong Li, Guobin Yi, Taoyu Wang, Yanhong Peng, Weijie Chi","doi":"10.1080/00268976.2023.2296001","DOIUrl":"https://doi.org/10.1080/00268976.2023.2296001","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"28 2","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139162596","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}
Pub Date : 2023-12-15DOI: 10.1080/00268976.2023.2288936
Tianshui Liang, Zhigao Liu, Wei Zhong, Qiyan Wang
{"title":"Rational design of methane dissociation catalyst based on first principles","authors":"Tianshui Liang, Zhigao Liu, Wei Zhong, Qiyan Wang","doi":"10.1080/00268976.2023.2288936","DOIUrl":"https://doi.org/10.1080/00268976.2023.2288936","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"79 6","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138996286","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}
Pub Date : 2023-12-13DOI: 10.1080/00268976.2023.2292749
Alexis Torres-Carbajal, Francisco J. Sevilla, Luz Adriana Nicasio-Collazo, M. Medina-Noyola, R. Castañeda-Priego
{"title":"Brownian-molecular dynamic correspondence in two-dimensional hard-disk fluids","authors":"Alexis Torres-Carbajal, Francisco J. Sevilla, Luz Adriana Nicasio-Collazo, M. Medina-Noyola, R. Castañeda-Priego","doi":"10.1080/00268976.2023.2292749","DOIUrl":"https://doi.org/10.1080/00268976.2023.2292749","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"29 13","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139006752","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}
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