{"title":"4 Application of computational chemistry for adsorption studies on metal–organic frameworks used for carbon capture","authors":"","doi":"10.1515/9783110631623-004","DOIUrl":"https://doi.org/10.1515/9783110631623-004","url":null,"abstract":"","PeriodicalId":391589,"journal":{"name":"Computational Chemistry Methods","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124363457","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}
{"title":"6 Computational prediction of toxicity of small organic molecules: state-of-the-art","authors":"","doi":"10.1515/9783110631623-006","DOIUrl":"https://doi.org/10.1515/9783110631623-006","url":null,"abstract":"","PeriodicalId":391589,"journal":{"name":"Computational Chemistry Methods","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131173894","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}
{"title":"7 Effect of substituent on photostability and lightfastness of azo dye and their photodegradation mechanism – Mechanistic study using density functional theory","authors":"","doi":"10.1515/9783110631623-007","DOIUrl":"https://doi.org/10.1515/9783110631623-007","url":null,"abstract":"","PeriodicalId":391589,"journal":{"name":"Computational Chemistry Methods","volume":"41 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125667656","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}
{"title":"2 Conformations and interactions comparison between R- and S-methadone in wild type CYP2B6, 2D6 and 3A4","authors":"","doi":"10.1515/9783110631623-002","DOIUrl":"https://doi.org/10.1515/9783110631623-002","url":null,"abstract":"","PeriodicalId":391589,"journal":{"name":"Computational Chemistry Methods","volume":"48 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130040474","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}
{"title":"1 Investigation of the aromaticity of mono, di, tri and tetraazaphenanthrene derivatives","authors":"","doi":"10.1515/9783110631623-001","DOIUrl":"https://doi.org/10.1515/9783110631623-001","url":null,"abstract":"","PeriodicalId":391589,"journal":{"name":"Computational Chemistry Methods","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125784514","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}
{"title":"8 2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)- [1,3,5]-triazine: Structural and spectroscopic study using experimental and DFT method","authors":"","doi":"10.1515/9783110631623-008","DOIUrl":"https://doi.org/10.1515/9783110631623-008","url":null,"abstract":"","PeriodicalId":391589,"journal":{"name":"Computational Chemistry Methods","volume":"34 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114999965","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}