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Conceptual Density Functional Theory and Its Application in the Chemical Domain最新文献

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Tautomerism and Density Functional Theory 互变异构和密度泛函理论
Conceptual Density Functional Theory and Its Application in the Chemical Domain Pub Date : 2018-06-13 DOI: 10.1201/B22471-13
Z. Safi
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引用次数: 0
Phase Description of Reactive Systems 反应系统的相位描述
Conceptual Density Functional Theory and Its Application in the Chemical Domain Pub Date : 2018-06-13 DOI: 10.1201/B22471-8
R. Nalewajski
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引用次数: 6
Grand-Canonical Interpolation Models 大正则插值模型
Conceptual Density Functional Theory and Its Application in the Chemical Domain Pub Date : 2018-06-13 DOI: 10.1201/B22471-4
R. Miranda‐Quintana, P. Ayers
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引用次数: 13
Chemical Equalization Principles and Their New Applications 化学平衡原理及其新应用
Conceptual Density Functional Theory and Its Application in the Chemical Domain Pub Date : 2018-06-13 DOI: 10.1201/B22471-5
S. Kaya, C. Kaya, I. Obot
{"title":"Chemical Equalization Principles and Their New Applications","authors":"S. Kaya, C. Kaya, I. Obot","doi":"10.1201/B22471-5","DOIUrl":"https://doi.org/10.1201/B22471-5","url":null,"abstract":"","PeriodicalId":437886,"journal":{"name":"Conceptual Density Functional Theory and Its Application in the Chemical Domain","volume":"33 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":"124067905","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}
引用次数: 1
Ionization Energies of Atoms of 103 Elements of Periodic Table Using Semiemprical and DFT Methods 用半经验和DFT方法计算元素周期表中103个元素的原子电离能
Conceptual Density Functional Theory and Its Application in the Chemical Domain Pub Date : 2018-06-13 DOI: 10.1201/B22471-14
N. Islam, S. Kaya, D. C. Ghosh
{"title":"Ionization Energies of Atoms of 103 Elements of Periodic Table Using Semiemprical and DFT Methods","authors":"N. Islam, S. Kaya, D. C. Ghosh","doi":"10.1201/B22471-14","DOIUrl":"https://doi.org/10.1201/B22471-14","url":null,"abstract":"","PeriodicalId":437886,"journal":{"name":"Conceptual Density Functional Theory and Its Application in the Chemical Domain","volume":"113 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":"128512382","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}
引用次数: 0
The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness 概念密度泛函理论:原子与分子硬度研究的起源与发展
Conceptual Density Functional Theory and Its Application in the Chemical Domain Pub Date : 2018-06-13 DOI: 10.1201/B22471-1
N. Islam
{"title":"The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness","authors":"N. Islam","doi":"10.1201/B22471-1","DOIUrl":"https://doi.org/10.1201/B22471-1","url":null,"abstract":"","PeriodicalId":437886,"journal":{"name":"Conceptual Density Functional Theory and Its Application in the Chemical Domain","volume":"32 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":"125483127","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}
引用次数: 0
Inhibition of Metallic Corrosion by N, O, S Donor Schiff Base Molecules N, O, S施主希夫碱分子对金属腐蚀的缓蚀作用
Conceptual Density Functional Theory and Its Application in the Chemical Domain Pub Date : 2018-06-13 DOI: 10.1201/B22471-6
S. Saha, P. Banerjee
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引用次数: 1
Computing the Unconstrained Local Hardness 计算无约束局部硬度
Conceptual Density Functional Theory and Its Application in the Chemical Domain Pub Date : 2018-06-13 DOI: 10.1201/B22471-3
Rogelio Cuevas-Saavedra, N. Rabi, P. Ayers
{"title":"Computing the Unconstrained Local Hardness","authors":"Rogelio Cuevas-Saavedra, N. Rabi, P. Ayers","doi":"10.1201/B22471-3","DOIUrl":"https://doi.org/10.1201/B22471-3","url":null,"abstract":"","PeriodicalId":437886,"journal":{"name":"Conceptual Density Functional Theory and Its Application in the Chemical Domain","volume":"28 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":"124969768","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}
引用次数: 1
Molecular Similarity from Manifold Learning on D2-Property Images 基于二维性质图像流形学习的分子相似性研究
Conceptual Density Functional Theory and Its Application in the Chemical Domain Pub Date : 2018-06-13 DOI: 10.1201/B22471-15
Farnaz Heidar-Zadeh, P. Ayers
{"title":"Molecular Similarity from Manifold Learning on D2-Property Images","authors":"Farnaz Heidar-Zadeh, P. Ayers","doi":"10.1201/B22471-15","DOIUrl":"https://doi.org/10.1201/B22471-15","url":null,"abstract":"","PeriodicalId":437886,"journal":{"name":"Conceptual Density Functional Theory and Its Application in the Chemical Domain","volume":"42 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":"132951294","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}
引用次数: 0
Conceptual Density Functional Theory and its Application to Corrosion Inhibition Studies 概念密度泛函理论及其在缓蚀研究中的应用
Conceptual Density Functional Theory and Its Application in the Chemical Domain Pub Date : 2018-06-13 DOI: 10.1201/B22471-7
I. Obot, S. Kaya, C. Kaya
{"title":"Conceptual Density Functional Theory and its Application to Corrosion Inhibition Studies","authors":"I. Obot, S. Kaya, C. Kaya","doi":"10.1201/B22471-7","DOIUrl":"https://doi.org/10.1201/B22471-7","url":null,"abstract":"","PeriodicalId":437886,"journal":{"name":"Conceptual Density Functional Theory and Its Application in the Chemical Domain","volume":"8 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":"123944090","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}
引用次数: 2
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