{"title":"A Statistical Perspective on Molecular Similarity","authors":"Farnaz Heidar-Zadeh, P. Ayers, R. Carbó-Dorca","doi":"10.1201/B22471-10","DOIUrl":"https://doi.org/10.1201/B22471-10","url":null,"abstract":"","PeriodicalId":437886,"journal":{"name":"Conceptual Density Functional Theory and Its Application in the Chemical Domain","volume":"54 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128974924","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":"Calculation of Proton Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High Level Density Functional Theory","authors":"Z. Safi, Walaa Fares","doi":"10.1201/B22471-12","DOIUrl":"https://doi.org/10.1201/B22471-12","url":null,"abstract":"","PeriodicalId":437886,"journal":{"name":"Conceptual Density Functional Theory and Its Application in the Chemical Domain","volume":"24 1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130254613","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":"Failures of Embedded Cluster Models For pKa Shifts Dominated by Electrostatic Effects","authors":"Ahmed A. K. Mohammed, Steven K. Burger, P. Ayers","doi":"10.1201/B22471-9","DOIUrl":"https://doi.org/10.1201/B22471-9","url":null,"abstract":"","PeriodicalId":437886,"journal":{"name":"Conceptual Density Functional Theory and Its Application in the Chemical Domain","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131005646","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":"Modeling Chemical Reactions with Computers","authors":"Yu-Liang Liu, P. Ayers","doi":"10.1201/B22471-11","DOIUrl":"https://doi.org/10.1201/B22471-11","url":null,"abstract":"","PeriodicalId":437886,"journal":{"name":"Conceptual Density Functional Theory and Its Application in the Chemical Domain","volume":"5 4","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133076586","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}
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